USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-1.8) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 169:sc= 1.05 (180deg=0.865) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.64 K(o=1.6,f=-8.8!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot -170:sc= 0.0927 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.192 USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0384) USER MOD Single : A 100 ASN : amide:sc= -0.153 K(o=-0.15,f=-1.4) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 85:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.968 6.754 9.557 1.00 1.00 N ATOM 2 CA ALA A 79 0.110 6.062 8.799 1.00 1.00 C ATOM 3 C ALA A 79 0.466 6.820 7.521 1.00 1.00 C ATOM 4 O ALA A 79 -0.354 7.559 6.989 1.00 1.00 O ATOM 5 CB ALA A 79 -0.336 4.622 8.477 1.00 1.00 C ATOM 0 HA ALA A 79 1.008 6.031 9.416 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.452 4.113 7.922 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.531 4.085 9.405 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.245 4.648 7.876 1.00 1.00 H new ATOM 11 N ARG A 80 1.678 6.625 6.992 1.00 1.00 N ATOM 12 CA ARG A 80 2.194 7.200 5.720 1.00 1.00 C ATOM 13 C ARG A 80 1.510 6.605 4.464 1.00 1.00 C ATOM 14 O ARG A 80 2.156 6.043 3.585 1.00 1.00 O ATOM 15 CB ARG A 80 3.735 7.082 5.695 1.00 1.00 C ATOM 16 CG ARG A 80 4.375 7.953 6.791 1.00 1.00 C ATOM 17 CD ARG A 80 4.457 9.437 6.411 1.00 1.00 C ATOM 18 NE ARG A 80 4.466 10.302 7.609 1.00 1.00 N ATOM 19 CZ ARG A 80 3.447 10.976 8.110 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.267 10.982 7.568 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.570 11.728 9.156 1.00 1.00 N ATOM 0 H ARG A 80 2.370 6.034 7.453 1.00 1.00 H new ATOM 0 HA ARG A 80 1.933 8.258 5.685 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.026 6.041 5.837 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.110 7.387 4.718 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.798 7.851 7.710 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.378 7.582 7.001 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.359 9.615 5.826 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.609 9.699 5.778 1.00 1.00 H new ATOM 0 HE ARG A 80 5.355 10.388 8.102 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.095 10.449 6.716 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.512 11.520 7.995 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.475 11.813 9.619 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.762 12.235 9.517 1.00 1.00 H new ATOM 35 N LYS A 81 0.177 6.701 4.412 1.00 1.00 N ATOM 36 CA LYS A 81 -0.738 6.272 3.353 1.00 1.00 C ATOM 37 C LYS A 81 -0.355 6.887 2.015 1.00 1.00 C ATOM 38 O LYS A 81 -0.154 8.093 1.877 1.00 1.00 O ATOM 39 CB LYS A 81 -2.168 6.712 3.728 1.00 1.00 C ATOM 40 CG LYS A 81 -2.799 5.906 4.878 1.00 1.00 C ATOM 41 CD LYS A 81 -3.863 6.722 5.622 1.00 1.00 C ATOM 42 CE LYS A 81 -4.618 5.829 6.621 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.395 6.635 7.602 1.00 1.00 N ATOM 0 H LYS A 81 -0.336 7.122 5.186 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.682 5.188 3.257 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.150 7.766 4.006 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.805 6.625 2.847 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.249 4.996 4.481 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.021 5.598 5.577 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.392 7.552 6.149 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.564 7.155 4.908 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.293 5.166 6.079 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.907 5.196 7.152 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.890 5.999 8.259 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.748 7.249 8.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.090 7.221 7.097 1.00 1.00 H new ATOM 57 N VAL A 82 -0.289 6.012 1.027 1.00 1.00 N ATOM 58 CA VAL A 82 -0.076 6.359 -0.378 1.00 1.00 C ATOM 59 C VAL A 82 -1.316 6.986 -1.005 1.00 1.00 C ATOM 60 O VAL A 82 -2.423 6.453 -0.900 1.00 1.00 O ATOM 61 CB VAL A 82 0.305 5.105 -1.185 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.399 5.372 -2.691 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.646 4.571 -0.684 1.00 1.00 C ATOM 0 H VAL A 82 -0.384 5.008 1.179 1.00 1.00 H new ATOM 0 HA VAL A 82 0.734 7.088 -0.406 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.488 4.372 -1.035 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.671 4.451 -3.207 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.565 5.724 -3.059 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.158 6.131 -2.879 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.919 3.683 -1.253 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.413 5.335 -0.813 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.564 4.314 0.372 1.00 1.00 H new ATOM 73 N LYS A 83 -1.113 8.093 -1.712 1.00 1.00 N ATOM 74 CA LYS A 83 -2.096 8.696 -2.593 1.00 1.00 C ATOM 75 C LYS A 83 -1.644 8.410 -4.014 1.00 1.00 C ATOM 76 O LYS A 83 -0.517 8.723 -4.404 1.00 1.00 O ATOM 77 CB LYS A 83 -2.232 10.215 -2.400 1.00 1.00 C ATOM 78 CG LYS A 83 -3.421 10.569 -1.504 1.00 1.00 C ATOM 79 CD LYS A 83 -3.444 12.083 -1.279 1.00 1.00 C ATOM 80 CE LYS A 83 -4.760 12.531 -0.642 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.618 13.865 -0.020 1.00 1.00 N ATOM 0 H LYS A 83 -0.233 8.607 -1.684 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.075 8.272 -2.369 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.316 10.609 -1.961 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.353 10.696 -3.371 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.352 10.243 -1.968 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.341 10.048 -0.550 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.611 12.370 -0.637 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.305 12.596 -2.231 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.544 12.560 -1.399 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.070 11.806 0.110 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.557 14.229 0.239 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -4.028 13.789 0.833 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.169 14.517 -0.695 1.00 1.00 H new ATOM 95 N GLN A 84 -2.505 7.749 -4.776 1.00 1.00 N ATOM 96 CA GLN A 84 -2.324 7.636 -6.204 1.00 1.00 C ATOM 97 C GLN A 84 -2.921 8.931 -6.748 1.00 1.00 C ATOM 98 O GLN A 84 -3.942 9.410 -6.258 1.00 1.00 O ATOM 99 CB GLN A 84 -3.002 6.371 -6.773 1.00 1.00 C ATOM 100 CG GLN A 84 -3.729 6.549 -8.114 1.00 1.00 C ATOM 101 CD GLN A 84 -4.344 5.240 -8.604 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.542 5.023 -8.517 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.557 4.312 -9.108 1.00 1.00 N ATOM 0 H GLN A 84 -3.339 7.282 -4.419 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.279 7.519 -6.493 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.243 5.597 -6.892 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.719 6.004 -6.038 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.511 7.300 -8.006 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.028 6.923 -8.860 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.554 4.481 -9.186 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.950 3.424 -9.420 1.00 1.00 H new ATOM 112 N TYR A 85 -2.318 9.447 -7.800 1.00 1.00 N ATOM 113 CA TYR A 85 -2.839 10.581 -8.555 1.00 1.00 C ATOM 114 C TYR A 85 -2.906 10.175 -10.027 1.00 1.00 C ATOM 115 O TYR A 85 -2.013 9.481 -10.508 1.00 1.00 O ATOM 116 CB TYR A 85 -1.935 11.806 -8.336 1.00 1.00 C ATOM 117 CG TYR A 85 -1.702 12.209 -6.891 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.639 13.035 -6.244 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.529 11.807 -6.218 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.404 13.488 -4.930 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.286 12.254 -4.905 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.217 13.106 -4.264 1.00 1.00 C ATOM 123 OH TYR A 85 -0.977 13.556 -3.006 1.00 1.00 O ATOM 0 H TYR A 85 -1.436 9.087 -8.165 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.839 10.855 -8.219 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.968 11.607 -8.798 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.371 12.654 -8.864 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.544 13.324 -6.757 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.181 11.158 -6.709 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.125 14.122 -4.436 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.611 11.947 -4.387 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.120 13.201 -2.690 1.00 1.00 H new ATOM 133 N LYS A 86 -3.933 10.613 -10.757 1.00 1.00 N ATOM 134 CA LYS A 86 -4.116 10.355 -12.193 1.00 1.00 C ATOM 135 C LYS A 86 -4.473 11.662 -12.893 1.00 1.00 C ATOM 136 O LYS A 86 -5.264 12.430 -12.362 1.00 1.00 O ATOM 137 CB LYS A 86 -5.207 9.283 -12.370 1.00 1.00 C ATOM 138 CG LYS A 86 -5.594 9.050 -13.840 1.00 1.00 C ATOM 139 CD LYS A 86 -6.441 7.778 -13.983 1.00 1.00 C ATOM 140 CE LYS A 86 -6.741 7.505 -15.464 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.603 6.299 -15.640 1.00 1.00 N ATOM 0 H LYS A 86 -4.685 11.174 -10.357 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.198 9.978 -12.645 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.858 8.344 -11.940 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.094 9.580 -11.810 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.152 9.908 -14.215 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.694 8.964 -14.449 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.912 6.929 -13.549 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.374 7.889 -13.430 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.235 8.373 -15.901 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.805 7.365 -16.005 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.784 6.147 -16.653 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.120 5.467 -15.245 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.506 6.443 -15.145 1.00 1.00 H new ATOM 155 N ASN A 87 -3.907 11.909 -14.068 1.00 1.00 N ATOM 156 CA ASN A 87 -4.075 13.179 -14.776 1.00 1.00 C ATOM 157 C ASN A 87 -5.042 13.058 -15.979 1.00 1.00 C ATOM 158 O ASN A 87 -4.670 12.461 -16.995 1.00 1.00 O ATOM 159 CB ASN A 87 -2.678 13.661 -15.178 1.00 1.00 C ATOM 160 CG ASN A 87 -2.673 15.048 -15.780 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.625 15.511 -16.389 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.608 15.780 -15.597 1.00 1.00 N ATOM 0 H ASN A 87 -3.318 11.237 -14.560 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.545 13.917 -14.126 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.032 13.651 -14.300 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.252 12.960 -15.895 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.575 16.732 -15.962 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.809 15.400 -15.089 1.00 1.00 H new ATOM 169 N PRO A 88 -6.248 13.663 -15.921 1.00 1.00 N ATOM 170 CA PRO A 88 -7.211 13.696 -17.027 1.00 1.00 C ATOM 171 C PRO A 88 -6.674 14.212 -18.374 1.00 1.00 C ATOM 172 O PRO A 88 -7.186 13.834 -19.429 1.00 1.00 O ATOM 173 CB PRO A 88 -8.356 14.600 -16.542 1.00 1.00 C ATOM 174 CG PRO A 88 -8.302 14.477 -15.022 1.00 1.00 C ATOM 175 CD PRO A 88 -6.807 14.337 -14.755 1.00 1.00 C ATOM 0 HA PRO A 88 -7.508 12.671 -17.248 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.215 15.632 -16.865 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.318 14.272 -16.935 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.722 15.354 -14.529 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.861 13.612 -14.665 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.344 15.313 -14.610 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.626 13.761 -13.848 1.00 1.00 H new ATOM 183 N HIS A 89 -5.649 15.080 -18.354 1.00 1.00 N ATOM 184 CA HIS A 89 -5.100 15.762 -19.540 1.00 1.00 C ATOM 185 C HIS A 89 -4.008 14.964 -20.274 1.00 1.00 C ATOM 186 O HIS A 89 -3.716 15.264 -21.431 1.00 1.00 O ATOM 187 CB HIS A 89 -4.580 17.147 -19.121 1.00 1.00 C ATOM 188 CG HIS A 89 -5.618 17.974 -18.407 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.662 18.658 -19.001 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.716 18.153 -17.052 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.382 19.249 -18.027 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.824 18.956 -16.833 1.00 1.00 N ATOM 0 H HIS A 89 -5.167 15.334 -17.492 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.912 15.859 -20.261 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.713 17.023 -18.472 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.241 17.685 -20.006 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.057 17.746 -16.299 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.262 19.858 -18.177 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.161 19.272 -15.924 1.00 1.00 H new ATOM 201 N THR A 90 -3.415 13.952 -19.628 1.00 1.00 N ATOM 202 CA THR A 90 -2.279 13.173 -20.165 1.00 1.00 C ATOM 203 C THR A 90 -2.469 11.653 -20.103 1.00 1.00 C ATOM 204 O THR A 90 -1.832 10.927 -20.869 1.00 1.00 O ATOM 205 CB THR A 90 -0.982 13.507 -19.411 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.087 13.035 -18.087 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.706 15.004 -19.292 1.00 1.00 C ATOM 0 H THR A 90 -3.712 13.642 -18.703 1.00 1.00 H new ATOM 0 HA THR A 90 -2.222 13.463 -21.214 1.00 1.00 H new ATOM 0 HB THR A 90 -0.180 13.041 -19.984 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.338 13.379 -17.557 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.226 15.160 -18.748 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.622 15.439 -20.288 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.524 15.483 -18.755 1.00 1.00 H new ATOM 215 N GLY A 91 -3.340 11.161 -19.213 1.00 1.00 N ATOM 216 CA GLY A 91 -3.521 9.735 -18.935 1.00 1.00 C ATOM 217 C GLY A 91 -2.406 9.112 -18.080 1.00 1.00 C ATOM 218 O GLY A 91 -2.389 7.891 -17.907 1.00 1.00 O ATOM 0 H GLY A 91 -3.951 11.758 -18.655 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.475 9.594 -18.427 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.581 9.197 -19.881 1.00 1.00 H new ATOM 222 N GLU A 92 -1.473 9.910 -17.547 1.00 1.00 N ATOM 223 CA GLU A 92 -0.452 9.459 -16.617 1.00 1.00 C ATOM 224 C GLU A 92 -1.033 9.291 -15.217 1.00 1.00 C ATOM 225 O GLU A 92 -2.013 9.919 -14.815 1.00 1.00 O ATOM 226 CB GLU A 92 0.725 10.443 -16.551 1.00 1.00 C ATOM 227 CG GLU A 92 1.682 10.278 -17.730 1.00 1.00 C ATOM 228 CD GLU A 92 2.693 9.133 -17.501 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.294 7.943 -17.521 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.901 9.416 -17.307 1.00 1.00 O ATOM 0 H GLU A 92 -1.413 10.906 -17.760 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.090 8.498 -16.983 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.343 11.464 -16.536 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.270 10.293 -15.619 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.110 10.080 -18.636 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.222 11.211 -17.892 1.00 1.00 H new ATOM 237 N VAL A 93 -0.346 8.456 -14.458 1.00 1.00 N ATOM 238 CA VAL A 93 -0.641 8.085 -13.076 1.00 1.00 C ATOM 239 C VAL A 93 0.661 8.061 -12.264 1.00 1.00 C ATOM 240 O VAL A 93 1.755 7.848 -12.794 1.00 1.00 O ATOM 241 CB VAL A 93 -1.323 6.705 -13.038 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.861 6.303 -11.650 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.504 6.637 -14.017 1.00 1.00 C ATOM 0 H VAL A 93 0.488 7.986 -14.809 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.318 8.819 -12.639 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.530 6.011 -13.317 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.326 5.319 -11.711 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.038 6.272 -10.936 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.600 7.033 -11.321 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.963 5.650 -13.965 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.241 7.394 -13.751 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.147 6.818 -15.031 1.00 1.00 H new ATOM 253 N ILE A 94 0.514 8.252 -10.961 1.00 1.00 N ATOM 254 CA ILE A 94 1.562 8.240 -9.940 1.00 1.00 C ATOM 255 C ILE A 94 1.019 7.629 -8.648 1.00 1.00 C ATOM 256 O ILE A 94 -0.188 7.507 -8.460 1.00 1.00 O ATOM 257 CB ILE A 94 2.104 9.661 -9.600 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.532 10.820 -10.443 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.641 9.671 -9.646 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.943 12.187 -9.894 1.00 1.00 C ATOM 0 H ILE A 94 -0.405 8.433 -10.557 1.00 1.00 H new ATOM 0 HA ILE A 94 2.381 7.651 -10.354 1.00 1.00 H new ATOM 0 HB ILE A 94 1.746 9.857 -8.589 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.878 10.724 -11.472 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.444 10.750 -10.464 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.006 10.670 -9.407 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.031 8.958 -8.920 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.977 9.392 -10.645 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.518 12.973 -10.519 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.575 12.295 -8.874 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.030 12.269 -9.898 1.00 1.00 H new ATOM 272 N GLU A 95 1.932 7.367 -7.720 1.00 1.00 N ATOM 273 CA GLU A 95 1.715 6.961 -6.334 1.00 1.00 C ATOM 274 C GLU A 95 2.817 7.550 -5.446 1.00 1.00 C ATOM 275 O GLU A 95 4.004 7.306 -5.685 1.00 1.00 O ATOM 276 CB GLU A 95 1.789 5.433 -6.229 1.00 1.00 C ATOM 277 CG GLU A 95 0.461 4.765 -6.576 1.00 1.00 C ATOM 278 CD GLU A 95 0.555 3.233 -6.434 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.682 2.729 -5.290 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.488 2.518 -7.462 1.00 1.00 O ATOM 0 H GLU A 95 2.927 7.439 -7.935 1.00 1.00 H new ATOM 0 HA GLU A 95 0.737 7.318 -6.012 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.566 5.062 -6.898 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.080 5.154 -5.216 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.323 5.146 -5.922 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.177 5.022 -7.597 1.00 1.00 H new ATOM 287 N THR A 96 2.433 8.314 -4.422 1.00 1.00 N ATOM 288 CA THR A 96 3.368 8.942 -3.467 1.00 1.00 C ATOM 289 C THR A 96 2.738 8.971 -2.068 1.00 1.00 C ATOM 290 O THR A 96 1.515 8.950 -1.938 1.00 1.00 O ATOM 291 CB THR A 96 3.803 10.366 -3.909 1.00 1.00 C ATOM 292 OG1 THR A 96 3.069 11.367 -3.234 1.00 1.00 O ATOM 293 CG2 THR A 96 3.640 10.663 -5.409 1.00 1.00 C ATOM 0 H THR A 96 1.454 8.521 -4.224 1.00 1.00 H new ATOM 0 HA THR A 96 4.274 8.336 -3.444 1.00 1.00 H new ATOM 0 HB THR A 96 4.864 10.384 -3.659 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.368 12.251 -3.534 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.970 11.681 -5.616 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.242 9.961 -5.986 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.592 10.558 -5.689 1.00 1.00 H new ATOM 301 N LYS A 97 3.545 9.021 -1.006 1.00 1.00 N ATOM 302 CA LYS A 97 3.074 9.186 0.388 1.00 1.00 C ATOM 303 C LYS A 97 3.106 10.664 0.835 1.00 1.00 C ATOM 304 O LYS A 97 2.945 10.957 2.023 1.00 1.00 O ATOM 305 CB LYS A 97 3.927 8.308 1.319 1.00 1.00 C ATOM 306 CG LYS A 97 4.005 6.826 0.900 1.00 1.00 C ATOM 307 CD LYS A 97 5.080 6.059 1.686 1.00 1.00 C ATOM 308 CE LYS A 97 5.428 4.699 1.065 1.00 1.00 C ATOM 309 NZ LYS A 97 6.183 4.840 -0.215 1.00 1.00 N ATOM 0 H LYS A 97 4.560 8.948 -1.082 1.00 1.00 H new ATOM 0 HA LYS A 97 2.033 8.866 0.442 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.937 8.716 1.359 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.520 8.367 2.328 1.00 1.00 H new ATOM 0 HG2 LYS A 97 3.035 6.354 1.057 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.221 6.762 -0.166 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.983 6.667 1.742 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.734 5.907 2.708 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.021 4.120 1.773 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.511 4.139 0.884 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.513 3.905 -0.528 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.561 5.248 -0.942 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.001 5.465 -0.068 1.00 1.00 H new ATOM 323 N GLY A 98 3.364 11.570 -0.110 1.00 1.00 N ATOM 324 CA GLY A 98 3.646 12.988 0.089 1.00 1.00 C ATOM 325 C GLY A 98 4.955 13.441 -0.564 1.00 1.00 C ATOM 326 O GLY A 98 5.554 12.733 -1.381 1.00 1.00 O ATOM 0 H GLY A 98 3.382 11.314 -1.097 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.823 13.576 -0.317 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.690 13.196 1.158 1.00 1.00 H new ATOM 330 N GLY A 99 5.400 14.632 -0.168 1.00 1.00 N ATOM 331 CA GLY A 99 6.707 15.194 -0.490 1.00 1.00 C ATOM 332 C GLY A 99 6.902 15.735 -1.913 1.00 1.00 C ATOM 333 O GLY A 99 6.106 15.528 -2.832 1.00 1.00 O ATOM 0 H GLY A 99 4.836 15.256 0.409 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.909 16.004 0.211 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.459 14.425 -0.314 1.00 1.00 H new ATOM 337 N ASN A 100 8.020 16.442 -2.076 1.00 1.00 N ATOM 338 CA ASN A 100 8.602 16.899 -3.333 1.00 1.00 C ATOM 339 C ASN A 100 8.865 15.671 -4.236 1.00 1.00 C ATOM 340 O ASN A 100 9.808 14.911 -4.014 1.00 1.00 O ATOM 341 CB ASN A 100 9.867 17.703 -2.951 1.00 1.00 C ATOM 342 CG ASN A 100 10.915 17.929 -4.033 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.705 17.732 -5.223 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.084 18.365 -3.614 1.00 1.00 N ATOM 0 H ASN A 100 8.581 16.730 -1.274 1.00 1.00 H new ATOM 0 HA ASN A 100 7.949 17.550 -3.915 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.547 18.679 -2.585 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.350 17.193 -2.118 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.832 18.544 -4.284 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.242 18.524 -2.619 1.00 1.00 H new ATOM 351 N HIS A 101 7.985 15.450 -5.224 1.00 1.00 N ATOM 352 CA HIS A 101 8.069 14.360 -6.213 1.00 1.00 C ATOM 353 C HIS A 101 7.892 14.933 -7.628 1.00 1.00 C ATOM 354 O HIS A 101 6.907 15.620 -7.887 1.00 1.00 O ATOM 355 CB HIS A 101 7.056 13.260 -5.840 1.00 1.00 C ATOM 356 CG HIS A 101 7.258 11.977 -6.611 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.231 11.017 -6.377 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.517 11.563 -7.687 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.080 10.038 -7.293 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.048 10.349 -8.103 1.00 1.00 N ATOM 0 H HIS A 101 7.167 16.044 -5.363 1.00 1.00 H new ATOM 0 HA HIS A 101 9.051 13.888 -6.204 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.133 13.051 -4.773 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.046 13.629 -6.020 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.679 12.082 -8.128 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.688 9.148 -7.366 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.714 9.789 -8.887 1.00 1.00 H new ATOM 369 N LYS A 102 8.817 14.631 -8.548 1.00 1.00 N ATOM 370 CA LYS A 102 8.944 15.271 -9.878 1.00 1.00 C ATOM 371 C LYS A 102 7.640 15.451 -10.666 1.00 1.00 C ATOM 372 O LYS A 102 7.180 16.579 -10.799 1.00 1.00 O ATOM 373 CB LYS A 102 10.061 14.565 -10.671 1.00 1.00 C ATOM 374 CG LYS A 102 10.534 15.432 -11.841 1.00 1.00 C ATOM 375 CD LYS A 102 11.874 14.917 -12.385 1.00 1.00 C ATOM 376 CE LYS A 102 12.644 16.114 -12.941 1.00 1.00 C ATOM 377 NZ LYS A 102 14.057 15.765 -13.233 1.00 1.00 N ATOM 0 H LYS A 102 9.523 13.913 -8.389 1.00 1.00 H new ATOM 0 HA LYS A 102 9.227 16.309 -9.703 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.901 14.350 -10.010 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.697 13.608 -11.046 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.786 15.423 -12.633 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.641 16.467 -11.515 1.00 1.00 H new ATOM 0 HD2 LYS A 102 12.445 14.429 -11.595 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.709 14.173 -13.165 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.160 16.468 -13.851 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.612 16.934 -12.223 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.550 16.600 -13.609 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 14.525 15.451 -12.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.087 14.999 -13.936 1.00 1.00 H new ATOM 391 N THR A 103 6.988 14.369 -11.106 1.00 1.00 N ATOM 392 CA THR A 103 5.754 14.452 -11.926 1.00 1.00 C ATOM 393 C THR A 103 4.622 15.183 -11.199 1.00 1.00 C ATOM 394 O THR A 103 3.944 16.031 -11.776 1.00 1.00 O ATOM 395 CB THR A 103 5.269 13.060 -12.369 1.00 1.00 C ATOM 396 OG1 THR A 103 6.322 12.348 -12.987 1.00 1.00 O ATOM 397 CG2 THR A 103 4.094 13.165 -13.343 1.00 1.00 C ATOM 0 H THR A 103 7.290 13.415 -10.911 1.00 1.00 H new ATOM 0 HA THR A 103 6.021 15.030 -12.811 1.00 1.00 H new ATOM 0 HB THR A 103 4.938 12.528 -11.477 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.001 11.464 -13.263 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.775 12.165 -13.637 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.266 13.683 -12.859 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.403 13.722 -14.227 1.00 1.00 H new ATOM 405 N LEU A 104 4.465 14.908 -9.900 1.00 1.00 N ATOM 406 CA LEU A 104 3.459 15.547 -9.044 1.00 1.00 C ATOM 407 C LEU A 104 3.653 17.075 -8.985 1.00 1.00 C ATOM 408 O LEU A 104 2.679 17.823 -9.053 1.00 1.00 O ATOM 409 CB LEU A 104 3.528 14.866 -7.661 1.00 1.00 C ATOM 410 CG LEU A 104 2.474 15.311 -6.630 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.057 15.049 -7.128 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.672 14.535 -5.331 1.00 1.00 C ATOM 0 H LEU A 104 5.041 14.226 -9.406 1.00 1.00 H new ATOM 0 HA LEU A 104 2.458 15.413 -9.454 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.434 13.790 -7.804 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.517 15.046 -7.239 1.00 1.00 H new ATOM 0 HG LEU A 104 2.601 16.382 -6.470 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.340 15.376 -6.374 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.888 15.601 -8.053 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.928 13.983 -7.314 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.926 14.850 -4.602 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.562 13.468 -5.524 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.669 14.732 -4.938 1.00 1.00 H new ATOM 424 N LYS A 105 4.908 17.546 -8.942 1.00 1.00 N ATOM 425 CA LYS A 105 5.245 18.980 -8.992 1.00 1.00 C ATOM 426 C LYS A 105 4.951 19.608 -10.354 1.00 1.00 C ATOM 427 O LYS A 105 4.535 20.764 -10.392 1.00 1.00 O ATOM 428 CB LYS A 105 6.718 19.200 -8.589 1.00 1.00 C ATOM 429 CG LYS A 105 7.000 19.049 -7.082 1.00 1.00 C ATOM 430 CD LYS A 105 6.293 20.068 -6.161 1.00 1.00 C ATOM 431 CE LYS A 105 6.509 21.527 -6.605 1.00 1.00 C ATOM 432 NZ LYS A 105 5.934 22.491 -5.620 1.00 1.00 N ATOM 0 H LYS A 105 5.725 16.940 -8.871 1.00 1.00 H new ATOM 0 HA LYS A 105 4.601 19.486 -8.273 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.340 18.490 -9.135 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.022 20.198 -8.904 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.706 18.045 -6.775 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.075 19.129 -6.923 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.224 19.853 -6.143 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.660 19.945 -5.142 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.576 21.718 -6.722 1.00 1.00 H new ATOM 0 HE3 LYS A 105 6.048 21.683 -7.580 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.097 23.464 -5.950 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.912 22.324 -5.527 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.392 22.358 -4.696 1.00 1.00 H new ATOM 446 N GLU A 106 5.085 18.874 -11.460 1.00 1.00 N ATOM 447 CA GLU A 106 4.735 19.410 -12.782 1.00 1.00 C ATOM 448 C GLU A 106 3.235 19.618 -12.904 1.00 1.00 C ATOM 449 O GLU A 106 2.769 20.645 -13.381 1.00 1.00 O ATOM 450 CB GLU A 106 5.146 18.486 -13.931 1.00 1.00 C ATOM 451 CG GLU A 106 6.573 17.982 -13.815 1.00 1.00 C ATOM 452 CD GLU A 106 7.045 17.321 -15.124 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.593 18.032 -16.002 1.00 1.00 O ATOM 454 OE2 GLU A 106 6.875 16.086 -15.281 1.00 1.00 O ATOM 0 H GLU A 106 5.430 17.914 -11.470 1.00 1.00 H new ATOM 0 HA GLU A 106 5.279 20.351 -12.860 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.468 17.633 -13.962 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.032 19.019 -14.875 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.234 18.812 -13.566 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.641 17.264 -12.998 1.00 1.00 H new ATOM 461 N TRP A 107 2.464 18.647 -12.421 1.00 1.00 N ATOM 462 CA TRP A 107 0.999 18.740 -12.455 1.00 1.00 C ATOM 463 C TRP A 107 0.465 19.932 -11.645 1.00 1.00 C ATOM 464 O TRP A 107 -0.474 20.608 -12.075 1.00 1.00 O ATOM 465 CB TRP A 107 0.374 17.425 -11.985 1.00 1.00 C ATOM 466 CG TRP A 107 0.625 16.187 -12.793 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.445 16.048 -13.863 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.038 14.870 -12.574 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.409 14.742 -14.306 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.607 13.962 -13.510 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.916 14.348 -11.678 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.312 12.598 -13.513 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.278 12.990 -11.719 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.654 12.112 -12.621 1.00 1.00 C ATOM 0 H TRP A 107 2.823 17.789 -12.002 1.00 1.00 H new ATOM 0 HA TRP A 107 0.707 18.918 -13.490 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.723 17.235 -10.970 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.705 17.572 -11.929 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.036 16.838 -14.302 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.915 14.399 -15.123 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.375 15.000 -10.950 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.819 11.928 -14.191 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.042 12.619 -11.052 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.918 11.065 -12.627 1.00 1.00 H new ATOM 485 N LYS A 108 1.098 20.257 -10.510 1.00 1.00 N ATOM 486 CA LYS A 108 0.780 21.476 -9.741 1.00 1.00 C ATOM 487 C LYS A 108 1.128 22.756 -10.505 1.00 1.00 C ATOM 488 O LYS A 108 0.396 23.737 -10.400 1.00 1.00 O ATOM 489 CB LYS A 108 1.529 21.488 -8.405 1.00 1.00 C ATOM 490 CG LYS A 108 0.998 20.413 -7.461 1.00 1.00 C ATOM 491 CD LYS A 108 1.661 20.589 -6.097 1.00 1.00 C ATOM 492 CE LYS A 108 1.242 19.437 -5.189 1.00 1.00 C ATOM 493 NZ LYS A 108 1.745 19.654 -3.813 1.00 1.00 N ATOM 0 H LYS A 108 1.839 19.690 -10.098 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.296 21.455 -9.570 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.593 21.327 -8.581 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.428 22.468 -7.938 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.085 20.493 -7.368 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.211 19.421 -7.860 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.745 20.608 -6.205 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.368 21.542 -5.656 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.155 19.352 -5.177 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.631 18.497 -5.581 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.452 18.861 -3.207 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.783 19.712 -3.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.354 20.541 -3.436 1.00 1.00 H new ATOM 507 N ALA A 109 2.219 22.750 -11.276 1.00 1.00 N ATOM 508 CA ALA A 109 2.610 23.881 -12.109 1.00 1.00 C ATOM 509 C ALA A 109 1.604 24.100 -13.248 1.00 1.00 C ATOM 510 O ALA A 109 1.143 25.216 -13.500 1.00 1.00 O ATOM 511 CB ALA A 109 3.998 23.600 -12.703 1.00 1.00 C ATOM 0 H ALA A 109 2.856 21.955 -11.337 1.00 1.00 H new ATOM 0 HA ALA A 109 2.632 24.781 -11.494 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.303 24.439 -13.329 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.719 23.468 -11.896 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.959 22.693 -13.306 1.00 1.00 H new ATOM 517 N LYS A 110 1.286 22.997 -13.937 1.00 1.00 N ATOM 518 CA LYS A 110 0.536 22.959 -15.179 1.00 1.00 C ATOM 519 C LYS A 110 -0.975 23.190 -15.014 1.00 1.00 C ATOM 520 O LYS A 110 -1.585 23.805 -15.892 1.00 1.00 O ATOM 521 CB LYS A 110 0.825 21.628 -15.892 1.00 1.00 C ATOM 522 CG LYS A 110 2.222 21.618 -16.545 1.00 1.00 C ATOM 523 CD LYS A 110 2.565 20.280 -17.218 1.00 1.00 C ATOM 524 CE LYS A 110 1.808 20.048 -18.538 1.00 1.00 C ATOM 525 NZ LYS A 110 2.384 20.832 -19.674 1.00 1.00 N ATOM 0 H LYS A 110 1.562 22.067 -13.621 1.00 1.00 H new ATOM 0 HA LYS A 110 0.874 23.798 -15.787 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.753 20.809 -15.176 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.066 21.452 -16.655 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.275 22.415 -17.287 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.973 21.839 -15.786 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.637 20.243 -17.411 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.337 19.466 -16.529 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.831 18.987 -18.785 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.761 20.322 -18.406 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.839 20.641 -20.539 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.339 21.847 -19.453 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.375 20.554 -19.821 1.00 1.00 H new ATOM 539 N TRP A 111 -1.565 22.736 -13.897 1.00 1.00 N ATOM 540 CA TRP A 111 -3.019 22.806 -13.641 1.00 1.00 C ATOM 541 C TRP A 111 -3.383 23.302 -12.229 1.00 1.00 C ATOM 542 O TRP A 111 -4.205 24.215 -12.109 1.00 1.00 O ATOM 543 CB TRP A 111 -3.667 21.443 -13.936 1.00 1.00 C ATOM 544 CG TRP A 111 -3.475 20.939 -15.337 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.181 21.322 -16.426 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.472 20.001 -15.838 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.678 20.697 -17.555 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.612 19.876 -17.249 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.435 19.269 -15.230 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.770 19.058 -18.019 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.551 18.485 -15.997 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.735 18.352 -17.382 1.00 1.00 C ATOM 0 H TRP A 111 -1.043 22.304 -13.135 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.420 23.559 -14.320 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.261 20.707 -13.242 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.736 21.515 -13.735 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.012 22.012 -16.416 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.049 20.827 -18.496 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.315 19.309 -14.157 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.916 18.972 -19.086 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.275 17.982 -15.516 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.084 17.710 -17.956 1.00 1.00 H new ATOM 563 N GLY A 112 -2.766 22.761 -11.167 1.00 1.00 N ATOM 564 CA GLY A 112 -2.869 23.303 -9.795 1.00 1.00 C ATOM 565 C GLY A 112 -2.970 22.251 -8.682 1.00 1.00 C ATOM 566 O GLY A 112 -3.490 21.164 -8.924 1.00 1.00 O ATOM 0 H GLY A 112 -2.177 21.931 -11.232 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.998 23.929 -9.603 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.745 23.950 -9.742 1.00 1.00 H new ATOM 570 N PRO A 113 -2.536 22.548 -7.440 1.00 1.00 N ATOM 571 CA PRO A 113 -2.600 21.599 -6.319 1.00 1.00 C ATOM 572 C PRO A 113 -4.022 21.168 -5.935 1.00 1.00 C ATOM 573 O PRO A 113 -4.228 20.019 -5.555 1.00 1.00 O ATOM 574 CB PRO A 113 -1.876 22.282 -5.151 1.00 1.00 C ATOM 575 CG PRO A 113 -1.901 23.768 -5.501 1.00 1.00 C ATOM 576 CD PRO A 113 -1.899 23.792 -7.025 1.00 1.00 C ATOM 0 HA PRO A 113 -2.124 20.662 -6.607 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.380 22.089 -4.204 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.855 21.916 -5.049 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.786 24.258 -5.096 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.034 24.288 -5.093 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.444 24.656 -7.404 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.883 23.861 -7.414 1.00 1.00 H new ATOM 584 N GLU A 114 -5.012 22.052 -6.089 1.00 1.00 N ATOM 585 CA GLU A 114 -6.428 21.750 -5.825 1.00 1.00 C ATOM 586 C GLU A 114 -6.937 20.650 -6.756 1.00 1.00 C ATOM 587 O GLU A 114 -7.560 19.673 -6.337 1.00 1.00 O ATOM 588 CB GLU A 114 -7.288 22.997 -6.056 1.00 1.00 C ATOM 589 CG GLU A 114 -6.726 24.266 -5.415 1.00 1.00 C ATOM 590 CD GLU A 114 -7.742 25.423 -5.478 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.776 26.155 -6.498 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.515 25.616 -4.507 1.00 1.00 O ATOM 0 H GLU A 114 -4.854 23.009 -6.404 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.503 21.420 -4.789 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.393 23.160 -7.129 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.288 22.815 -5.662 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.464 24.066 -4.376 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.808 24.557 -5.925 1.00 1.00 H new ATOM 599 N ALA A 115 -6.605 20.822 -8.037 1.00 1.00 N ATOM 600 CA ALA A 115 -6.911 19.887 -9.109 1.00 1.00 C ATOM 601 C ALA A 115 -6.279 18.526 -8.818 1.00 1.00 C ATOM 602 O ALA A 115 -6.947 17.494 -8.756 1.00 1.00 O ATOM 603 CB ALA A 115 -6.358 20.459 -10.423 1.00 1.00 C ATOM 0 H ALA A 115 -6.099 21.646 -8.362 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.990 19.750 -9.188 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.578 19.772 -11.240 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.824 21.423 -10.625 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.279 20.589 -10.338 1.00 1.00 H new ATOM 609 N VAL A 116 -4.973 18.575 -8.562 1.00 1.00 N ATOM 610 CA VAL A 116 -4.112 17.429 -8.336 1.00 1.00 C ATOM 611 C VAL A 116 -4.600 16.570 -7.163 1.00 1.00 C ATOM 612 O VAL A 116 -4.761 15.361 -7.315 1.00 1.00 O ATOM 613 CB VAL A 116 -2.676 17.939 -8.155 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.699 16.926 -7.565 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.143 18.385 -9.522 1.00 1.00 C ATOM 0 H VAL A 116 -4.468 19.460 -8.505 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.141 16.763 -9.198 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.736 18.755 -7.435 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.712 17.381 -7.477 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.046 16.617 -6.579 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.640 16.055 -8.218 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.122 18.751 -9.413 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.154 17.540 -10.210 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.774 19.182 -9.916 1.00 1.00 H new ATOM 625 N GLU A 117 -4.927 17.189 -6.025 1.00 1.00 N ATOM 626 CA GLU A 117 -5.534 16.505 -4.878 1.00 1.00 C ATOM 627 C GLU A 117 -6.933 15.954 -5.200 1.00 1.00 C ATOM 628 O GLU A 117 -7.287 14.860 -4.755 1.00 1.00 O ATOM 629 CB GLU A 117 -5.682 17.503 -3.717 1.00 1.00 C ATOM 630 CG GLU A 117 -4.380 17.752 -2.952 1.00 1.00 C ATOM 631 CD GLU A 117 -4.206 16.685 -1.847 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.035 15.486 -2.168 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.337 17.002 -0.641 1.00 1.00 O ATOM 0 H GLU A 117 -4.777 18.186 -5.872 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.882 15.671 -4.618 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.050 18.451 -4.109 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.436 17.131 -3.023 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.533 17.719 -3.638 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.393 18.748 -2.509 1.00 1.00 H new ATOM 640 N SER A 118 -7.732 16.692 -5.981 1.00 1.00 N ATOM 641 CA SER A 118 -9.096 16.277 -6.349 1.00 1.00 C ATOM 642 C SER A 118 -9.107 15.030 -7.242 1.00 1.00 C ATOM 643 O SER A 118 -10.036 14.224 -7.175 1.00 1.00 O ATOM 644 CB SER A 118 -9.873 17.402 -7.051 1.00 1.00 C ATOM 645 OG SER A 118 -10.007 18.531 -6.205 1.00 1.00 O ATOM 0 H SER A 118 -7.455 17.591 -6.375 1.00 1.00 H new ATOM 0 HA SER A 118 -9.590 16.037 -5.407 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.357 17.689 -7.967 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.860 17.041 -7.341 1.00 1.00 H new ATOM 0 HG SER A 118 -9.207 19.092 -6.279 1.00 1.00 H new ATOM 651 N TRP A 119 -8.057 14.838 -8.047 1.00 1.00 N ATOM 652 CA TRP A 119 -7.843 13.631 -8.851 1.00 1.00 C ATOM 653 C TRP A 119 -7.339 12.418 -8.039 1.00 1.00 C ATOM 654 O TRP A 119 -7.235 11.325 -8.603 1.00 1.00 O ATOM 655 CB TRP A 119 -6.829 13.917 -9.968 1.00 1.00 C ATOM 656 CG TRP A 119 -7.008 15.115 -10.860 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.172 15.741 -11.156 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.972 15.839 -11.597 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.924 16.814 -11.992 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.582 16.924 -12.293 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.575 15.676 -11.758 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.848 17.814 -13.090 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.830 16.555 -12.568 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.461 17.627 -13.227 1.00 1.00 C ATOM 0 H TRP A 119 -7.317 15.531 -8.160 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.821 13.370 -9.255 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.848 14.005 -9.500 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.798 13.037 -10.610 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.146 15.447 -10.794 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.644 17.446 -12.343 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.073 14.865 -11.252 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.342 18.633 -13.592 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.767 16.405 -12.684 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.881 18.304 -13.836 1.00 1.00 H new ATOM 675 N ALA A 120 -6.968 12.575 -6.759 1.00 1.00 N ATOM 676 CA ALA A 120 -6.329 11.516 -5.998 1.00 1.00 C ATOM 677 C ALA A 120 -7.258 10.357 -5.596 1.00 1.00 C ATOM 678 O ALA A 120 -8.491 10.412 -5.641 1.00 1.00 O ATOM 679 CB ALA A 120 -5.615 12.082 -4.760 1.00 1.00 C ATOM 0 H ALA A 120 -7.106 13.439 -6.234 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.599 11.082 -6.682 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.145 11.269 -4.208 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.853 12.795 -5.074 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.340 12.584 -4.119 1.00 1.00 H new ATOM 685 N THR A 121 -6.573 9.328 -5.121 1.00 1.00 N ATOM 686 CA THR A 121 -7.044 8.002 -4.705 1.00 1.00 C ATOM 687 C THR A 121 -6.215 7.549 -3.513 1.00 1.00 C ATOM 688 O THR A 121 -4.996 7.668 -3.528 1.00 1.00 O ATOM 689 CB THR A 121 -6.827 7.011 -5.852 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.544 7.400 -7.009 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.320 5.622 -5.456 1.00 1.00 C ATOM 0 H THR A 121 -5.563 9.403 -5.002 1.00 1.00 H new ATOM 0 HA THR A 121 -8.101 8.045 -4.444 1.00 1.00 H new ATOM 0 HB THR A 121 -5.758 6.998 -6.063 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.386 6.751 -7.726 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.159 4.929 -6.282 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.770 5.277 -4.580 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.384 5.666 -5.222 1.00 1.00 H new ATOM 699 N LEU A 122 -6.857 6.988 -2.495 1.00 1.00 N ATOM 700 CA LEU A 122 -6.216 6.504 -1.272 1.00 1.00 C ATOM 701 C LEU A 122 -5.878 5.018 -1.421 1.00 1.00 C ATOM 702 O LEU A 122 -6.749 4.209 -1.744 1.00 1.00 O ATOM 703 CB LEU A 122 -7.173 6.763 -0.095 1.00 1.00 C ATOM 704 CG LEU A 122 -6.792 6.060 1.227 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.410 6.447 1.760 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.820 6.389 2.310 1.00 1.00 C ATOM 0 H LEU A 122 -7.868 6.852 -2.495 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.280 7.030 -1.084 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.222 7.837 0.084 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.174 6.442 -0.384 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.773 4.995 0.995 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.216 5.912 2.690 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.650 6.184 1.025 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.379 7.521 1.946 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.543 5.889 3.238 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.846 7.467 2.472 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.805 6.046 1.993 1.00 1.00 H new ATOM 718 N LEU A 123 -4.621 4.673 -1.148 1.00 1.00 N ATOM 719 CA LEU A 123 -4.066 3.329 -1.238 1.00 1.00 C ATOM 720 C LEU A 123 -3.358 2.931 0.065 1.00 1.00 C ATOM 721 O LEU A 123 -2.500 3.644 0.581 1.00 1.00 O ATOM 722 CB LEU A 123 -3.098 3.276 -2.436 1.00 1.00 C ATOM 723 CG LEU A 123 -3.744 3.618 -3.788 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.651 3.561 -4.848 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.830 2.622 -4.201 1.00 1.00 C ATOM 0 H LEU A 123 -3.930 5.359 -0.843 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.873 2.612 -1.390 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.276 3.968 -2.254 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.667 2.277 -2.495 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.206 4.601 -3.695 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.077 3.799 -5.823 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.871 4.283 -4.606 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.222 2.559 -4.875 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.248 2.918 -5.163 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.397 1.625 -4.284 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.620 2.613 -3.450 1.00 1.00 H new