USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 383 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= 0.736 K(o=1.4,f=0.79) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.649 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.62 K(o=2.1,f=-4!) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.504 K(o=2.1,f=-2.5!) USER MOD Single : A 81 LYS NZ :NH3+ -175:sc= 0.848 (180deg=0.829) USER MOD Single : A 83 LYS NZ :NH3+ 169:sc= 1.22 (180deg=1.21) 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 90 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.372 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.6) 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= 0.0061 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+ 148:sc= 1.27 (180deg=0.94) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD Single : A 125 HIS : no HE2:sc= 0.903 K(o=0.9,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 3.916 -0.097 -0.365 1.00 1.00 N ATOM 2 CA ALA A 79 3.658 0.853 -1.487 1.00 1.00 C ATOM 3 C ALA A 79 4.597 2.075 -1.418 1.00 1.00 C ATOM 4 O ALA A 79 5.364 2.225 -0.466 1.00 1.00 O ATOM 5 CB ALA A 79 2.164 1.261 -1.520 1.00 1.00 C ATOM 0 HA ALA A 79 3.880 0.345 -2.426 1.00 1.00 H new ATOM 0 HB1 ALA A 79 1.994 1.954 -2.344 1.00 1.00 H new ATOM 0 HB2 ALA A 79 1.547 0.373 -1.659 1.00 1.00 H new ATOM 0 HB3 ALA A 79 1.898 1.744 -0.580 1.00 1.00 H new ATOM 11 N ARG A 80 4.536 2.970 -2.421 1.00 1.00 N ATOM 12 CA ARG A 80 5.398 4.174 -2.550 1.00 1.00 C ATOM 13 C ARG A 80 5.020 5.361 -1.634 1.00 1.00 C ATOM 14 O ARG A 80 5.699 6.387 -1.655 1.00 1.00 O ATOM 15 CB ARG A 80 5.475 4.595 -4.024 1.00 1.00 C ATOM 16 CG ARG A 80 6.121 3.491 -4.874 1.00 1.00 C ATOM 17 CD ARG A 80 6.326 3.949 -6.322 1.00 1.00 C ATOM 18 NE ARG A 80 6.978 2.898 -7.127 1.00 1.00 N ATOM 19 CZ ARG A 80 7.287 2.959 -8.411 1.00 1.00 C ATOM 20 NH1 ARG A 80 7.035 4.012 -9.137 1.00 1.00 N ATOM 21 NH2 ARG A 80 7.866 1.949 -8.998 1.00 1.00 N ATOM 0 H ARG A 80 3.870 2.879 -3.188 1.00 1.00 H new ATOM 0 HA ARG A 80 6.384 3.879 -2.192 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.474 4.809 -4.398 1.00 1.00 H new ATOM 0 HB3 ARG A 80 6.053 5.515 -4.114 1.00 1.00 H new ATOM 0 HG2 ARG A 80 7.081 3.210 -4.440 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.491 2.601 -4.858 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.364 4.205 -6.765 1.00 1.00 H new ATOM 0 HD3 ARG A 80 6.935 4.853 -6.338 1.00 1.00 H new ATOM 0 HE ARG A 80 7.215 2.033 -6.641 1.00 1.00 H new ATOM 0 HH11 ARG A 80 6.585 4.825 -8.717 1.00 1.00 H new ATOM 0 HH12 ARG A 80 7.288 4.023 -10.125 1.00 1.00 H new ATOM 0 HH21 ARG A 80 8.083 1.106 -8.466 1.00 1.00 H new ATOM 0 HH22 ARG A 80 8.102 2.002 -9.989 1.00 1.00 H new ATOM 35 N LYS A 81 3.938 5.231 -0.853 1.00 1.00 N ATOM 36 CA LYS A 81 3.434 6.217 0.125 1.00 1.00 C ATOM 37 C LYS A 81 4.494 6.712 1.123 1.00 1.00 C ATOM 38 O LYS A 81 5.449 6.017 1.469 1.00 1.00 O ATOM 39 CB LYS A 81 2.217 5.627 0.877 1.00 1.00 C ATOM 40 CG LYS A 81 0.879 5.840 0.143 1.00 1.00 C ATOM 41 CD LYS A 81 0.377 7.290 0.258 1.00 1.00 C ATOM 42 CE LYS A 81 -1.030 7.448 -0.345 1.00 1.00 C ATOM 43 NZ LYS A 81 -1.569 8.823 -0.128 1.00 1.00 N ATOM 0 H LYS A 81 3.358 4.393 -0.885 1.00 1.00 H new ATOM 0 HA LYS A 81 3.139 7.096 -0.447 1.00 1.00 H new ATOM 0 HB2 LYS A 81 2.375 4.559 1.026 1.00 1.00 H new ATOM 0 HB3 LYS A 81 2.156 6.081 1.866 1.00 1.00 H new ATOM 0 HG2 LYS A 81 0.999 5.581 -0.909 1.00 1.00 H new ATOM 0 HG3 LYS A 81 0.129 5.164 0.554 1.00 1.00 H new ATOM 0 HD2 LYS A 81 0.361 7.589 1.306 1.00 1.00 H new ATOM 0 HD3 LYS A 81 1.070 7.958 -0.253 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -0.995 7.235 -1.413 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -1.703 6.718 0.104 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -2.550 8.870 -0.471 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -1.546 9.049 0.887 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -0.987 9.510 -0.648 1.00 1.00 H new ATOM 57 N VAL A 82 4.260 7.928 1.620 1.00 1.00 N ATOM 58 CA VAL A 82 5.092 8.617 2.627 1.00 1.00 C ATOM 59 C VAL A 82 4.850 8.044 4.025 1.00 1.00 C ATOM 60 O VAL A 82 3.701 7.825 4.413 1.00 1.00 O ATOM 61 CB VAL A 82 4.760 10.128 2.643 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.479 10.920 3.748 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.141 10.783 1.309 1.00 1.00 C ATOM 0 H VAL A 82 3.458 8.486 1.326 1.00 1.00 H new ATOM 0 HA VAL A 82 6.137 8.466 2.357 1.00 1.00 H new ATOM 0 HB VAL A 82 3.687 10.168 2.829 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.191 11.970 3.689 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.199 10.521 4.723 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.557 10.831 3.616 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.899 11.845 1.343 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.210 10.660 1.135 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.585 10.310 0.499 1.00 1.00 H new ATOM 73 N LYS A 83 5.924 7.889 4.800 1.00 1.00 N ATOM 74 CA LYS A 83 5.901 7.594 6.237 1.00 1.00 C ATOM 75 C LYS A 83 6.300 8.868 6.983 1.00 1.00 C ATOM 76 O LYS A 83 7.384 9.419 6.780 1.00 1.00 O ATOM 77 CB LYS A 83 6.863 6.448 6.609 1.00 1.00 C ATOM 78 CG LYS A 83 6.284 5.058 6.322 1.00 1.00 C ATOM 79 CD LYS A 83 7.253 3.963 6.804 1.00 1.00 C ATOM 80 CE LYS A 83 6.594 2.580 6.782 1.00 1.00 C ATOM 81 NZ LYS A 83 7.558 1.516 7.185 1.00 1.00 N ATOM 0 H LYS A 83 6.872 7.968 4.432 1.00 1.00 H new ATOM 0 HA LYS A 83 4.898 7.270 6.516 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.794 6.569 6.054 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.111 6.520 7.668 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.322 4.947 6.823 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.102 4.947 5.253 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.139 3.955 6.169 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.588 4.192 7.816 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.737 2.572 7.456 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.215 2.371 5.782 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.046 0.625 7.342 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.263 1.383 6.432 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.039 1.798 8.063 1.00 1.00 H new ATOM 95 N GLN A 84 5.394 9.345 7.822 1.00 1.00 N ATOM 96 CA GLN A 84 5.629 10.399 8.801 1.00 1.00 C ATOM 97 C GLN A 84 6.178 9.730 10.068 1.00 1.00 C ATOM 98 O GLN A 84 5.768 8.625 10.413 1.00 1.00 O ATOM 99 CB GLN A 84 4.284 11.104 9.047 1.00 1.00 C ATOM 100 CG GLN A 84 4.261 12.084 10.227 1.00 1.00 C ATOM 101 CD GLN A 84 2.858 12.652 10.448 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.589 13.828 10.247 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.912 11.838 10.873 1.00 1.00 N ATOM 0 H GLN A 84 4.436 8.996 7.842 1.00 1.00 H new ATOM 0 HA GLN A 84 6.350 11.145 8.467 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.006 11.644 8.142 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.520 10.344 9.212 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.597 11.576 11.131 1.00 1.00 H new ATOM 0 HG3 GLN A 84 4.961 12.899 10.040 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.124 10.855 11.044 1.00 1.00 H new ATOM 0 HE22 GLN A 84 0.968 12.191 11.031 1.00 1.00 H new ATOM 112 N TYR A 85 7.079 10.407 10.773 1.00 1.00 N ATOM 113 CA TYR A 85 7.646 9.963 12.049 1.00 1.00 C ATOM 114 C TYR A 85 7.691 11.136 13.029 1.00 1.00 C ATOM 115 O TYR A 85 7.868 12.280 12.612 1.00 1.00 O ATOM 116 CB TYR A 85 9.072 9.425 11.845 1.00 1.00 C ATOM 117 CG TYR A 85 9.228 8.217 10.938 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.357 8.388 9.545 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.348 6.933 11.498 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.629 7.280 8.722 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.629 5.823 10.681 1.00 1.00 C ATOM 122 CZ TYR A 85 9.783 5.994 9.289 1.00 1.00 C ATOM 123 OH TYR A 85 10.096 4.924 8.505 1.00 1.00 O ATOM 0 H TYR A 85 7.448 11.307 10.466 1.00 1.00 H new ATOM 0 HA TYR A 85 7.017 9.168 12.449 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.685 10.232 11.443 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.481 9.170 12.823 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.247 9.370 9.109 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.224 6.798 12.562 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.720 7.412 7.654 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.727 4.841 11.119 1.00 1.00 H new ATOM 0 HH TYR A 85 10.164 4.120 9.061 1.00 1.00 H new ATOM 133 N LYS A 86 7.620 10.844 14.329 1.00 1.00 N ATOM 134 CA LYS A 86 7.751 11.809 15.432 1.00 1.00 C ATOM 135 C LYS A 86 8.693 11.242 16.495 1.00 1.00 C ATOM 136 O LYS A 86 8.650 10.043 16.757 1.00 1.00 O ATOM 137 CB LYS A 86 6.351 12.098 16.007 1.00 1.00 C ATOM 138 CG LYS A 86 6.356 13.089 17.185 1.00 1.00 C ATOM 139 CD LYS A 86 4.927 13.486 17.584 1.00 1.00 C ATOM 140 CE LYS A 86 4.953 14.499 18.741 1.00 1.00 C ATOM 141 NZ LYS A 86 3.579 14.894 19.162 1.00 1.00 N ATOM 0 H LYS A 86 7.464 9.892 14.660 1.00 1.00 H new ATOM 0 HA LYS A 86 8.178 12.747 15.076 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.717 12.494 15.214 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.902 11.160 16.335 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.863 12.640 18.039 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.921 13.980 16.911 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.410 13.917 16.727 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.366 12.600 17.881 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.483 14.068 19.590 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.508 15.386 18.435 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.638 15.578 19.944 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 3.081 15.329 18.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 3.057 14.052 19.478 1.00 1.00 H new ATOM 155 N ASN A 87 9.488 12.098 17.134 1.00 1.00 N ATOM 156 CA ASN A 87 10.429 11.705 18.189 1.00 1.00 C ATOM 157 C ASN A 87 10.080 12.375 19.535 1.00 1.00 C ATOM 158 O ASN A 87 10.534 13.491 19.796 1.00 1.00 O ATOM 159 CB ASN A 87 11.873 11.979 17.728 1.00 1.00 C ATOM 160 CG ASN A 87 12.918 11.402 18.673 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.634 10.940 19.774 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.161 11.370 18.263 1.00 1.00 N ATOM 0 H ASN A 87 9.499 13.098 16.933 1.00 1.00 H new ATOM 0 HA ASN A 87 10.344 10.633 18.367 1.00 1.00 H new ATOM 0 HB2 ASN A 87 12.018 11.557 16.734 1.00 1.00 H new ATOM 0 HB3 ASN A 87 12.023 13.055 17.642 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.884 10.964 18.857 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.407 11.751 17.349 1.00 1.00 H new ATOM 169 N PRO A 88 9.304 11.712 20.421 1.00 1.00 N ATOM 170 CA PRO A 88 8.960 12.209 21.761 1.00 1.00 C ATOM 171 C PRO A 88 10.129 12.741 22.618 1.00 1.00 C ATOM 172 O PRO A 88 9.921 13.592 23.485 1.00 1.00 O ATOM 173 CB PRO A 88 8.280 11.026 22.462 1.00 1.00 C ATOM 174 CG PRO A 88 7.635 10.255 21.314 1.00 1.00 C ATOM 175 CD PRO A 88 8.623 10.444 20.171 1.00 1.00 C ATOM 0 HA PRO A 88 8.329 13.090 21.645 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.000 10.412 23.003 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.538 11.361 23.187 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.501 9.202 21.561 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.651 10.651 21.065 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.336 9.621 20.134 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.107 10.463 19.211 1.00 1.00 H new ATOM 183 N HIS A 89 11.360 12.262 22.375 1.00 1.00 N ATOM 184 CA HIS A 89 12.572 12.668 23.112 1.00 1.00 C ATOM 185 C HIS A 89 13.056 14.090 22.784 1.00 1.00 C ATOM 186 O HIS A 89 13.766 14.694 23.589 1.00 1.00 O ATOM 187 CB HIS A 89 13.689 11.639 22.856 1.00 1.00 C ATOM 188 CG HIS A 89 13.238 10.221 23.098 1.00 1.00 C ATOM 189 ND1 HIS A 89 12.819 9.326 22.129 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.094 9.622 24.317 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.419 8.199 22.753 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.588 8.355 24.084 1.00 1.00 N ATOM 0 H HIS A 89 11.546 11.570 21.649 1.00 1.00 H new ATOM 0 HA HIS A 89 12.309 12.690 24.170 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.037 11.735 21.828 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.538 11.862 23.502 1.00 1.00 H new ATOM 0 HD1 HIS A 89 12.814 9.490 21.122 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.330 10.054 25.278 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.028 7.317 22.268 1.00 1.00 H new ATOM 201 N THR A 90 12.672 14.629 21.620 1.00 1.00 N ATOM 202 CA THR A 90 13.123 15.938 21.099 1.00 1.00 C ATOM 203 C THR A 90 11.972 16.855 20.667 1.00 1.00 C ATOM 204 O THR A 90 12.146 18.075 20.613 1.00 1.00 O ATOM 205 CB THR A 90 14.051 15.737 19.892 1.00 1.00 C ATOM 206 OG1 THR A 90 13.319 15.145 18.839 1.00 1.00 O ATOM 207 CG2 THR A 90 15.221 14.798 20.187 1.00 1.00 C ATOM 0 H THR A 90 12.021 14.158 20.992 1.00 1.00 H new ATOM 0 HA THR A 90 13.644 16.421 21.926 1.00 1.00 H new ATOM 0 HB THR A 90 14.441 16.722 19.637 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.906 15.016 18.065 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.840 14.697 19.295 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.820 15.208 21.000 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.838 13.819 20.476 1.00 1.00 H new ATOM 215 N GLY A 91 10.796 16.289 20.373 1.00 1.00 N ATOM 216 CA GLY A 91 9.611 16.995 19.870 1.00 1.00 C ATOM 217 C GLY A 91 9.541 17.075 18.335 1.00 1.00 C ATOM 218 O GLY A 91 8.534 17.540 17.797 1.00 1.00 O ATOM 0 H GLY A 91 10.637 15.288 20.483 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.717 16.493 20.240 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.601 18.006 20.278 1.00 1.00 H new ATOM 222 N GLU A 92 10.587 16.641 17.619 1.00 1.00 N ATOM 223 CA GLU A 92 10.647 16.688 16.151 1.00 1.00 C ATOM 224 C GLU A 92 9.659 15.762 15.436 1.00 1.00 C ATOM 225 O GLU A 92 9.320 14.679 15.912 1.00 1.00 O ATOM 226 CB GLU A 92 12.068 16.343 15.681 1.00 1.00 C ATOM 227 CG GLU A 92 12.849 17.619 15.420 1.00 1.00 C ATOM 228 CD GLU A 92 14.338 17.341 15.144 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.108 17.101 16.104 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.758 17.390 13.961 1.00 1.00 O ATOM 0 H GLU A 92 11.424 16.244 18.046 1.00 1.00 H new ATOM 0 HA GLU A 92 10.364 17.706 15.884 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.575 15.744 16.437 1.00 1.00 H new ATOM 0 HB3 GLU A 92 12.024 15.741 14.774 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.414 18.142 14.568 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.758 18.282 16.281 1.00 1.00 H new ATOM 237 N VAL A 93 9.289 16.173 14.218 1.00 1.00 N ATOM 238 CA VAL A 93 8.490 15.430 13.240 1.00 1.00 C ATOM 239 C VAL A 93 9.150 15.541 11.863 1.00 1.00 C ATOM 240 O VAL A 93 9.625 16.616 11.485 1.00 1.00 O ATOM 241 CB VAL A 93 7.070 16.020 13.169 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.145 15.222 12.239 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.421 16.118 14.549 1.00 1.00 C ATOM 0 H VAL A 93 9.557 17.093 13.868 1.00 1.00 H new ATOM 0 HA VAL A 93 8.431 14.384 13.542 1.00 1.00 H new ATOM 0 HB VAL A 93 7.195 17.022 12.759 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.157 15.682 12.227 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.557 15.220 11.230 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.063 14.197 12.599 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.421 16.539 14.451 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.354 15.124 14.991 1.00 1.00 H new ATOM 0 HG23 VAL A 93 7.024 16.761 15.190 1.00 1.00 H new ATOM 253 N ILE A 94 9.158 14.444 11.104 1.00 1.00 N ATOM 254 CA ILE A 94 9.722 14.333 9.753 1.00 1.00 C ATOM 255 C ILE A 94 8.841 13.443 8.865 1.00 1.00 C ATOM 256 O ILE A 94 8.014 12.673 9.344 1.00 1.00 O ATOM 257 CB ILE A 94 11.183 13.801 9.785 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.284 12.420 10.474 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.121 14.840 10.423 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.680 11.789 10.445 1.00 1.00 C ATOM 0 H ILE A 94 8.753 13.566 11.428 1.00 1.00 H new ATOM 0 HA ILE A 94 9.744 15.335 9.324 1.00 1.00 H new ATOM 0 HB ILE A 94 11.507 13.648 8.756 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.969 12.524 11.512 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.582 11.738 9.994 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.139 14.451 10.437 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.093 15.761 9.841 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.797 15.045 11.443 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.654 10.824 10.951 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.994 11.648 9.411 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.387 12.446 10.952 1.00 1.00 H new ATOM 272 N GLU A 95 9.066 13.527 7.561 1.00 1.00 N ATOM 273 CA GLU A 95 8.372 12.774 6.508 1.00 1.00 C ATOM 274 C GLU A 95 9.356 12.333 5.410 1.00 1.00 C ATOM 275 O GLU A 95 10.193 13.116 4.956 1.00 1.00 O ATOM 276 CB GLU A 95 7.285 13.662 5.873 1.00 1.00 C ATOM 277 CG GLU A 95 6.039 13.862 6.746 1.00 1.00 C ATOM 278 CD GLU A 95 5.149 14.991 6.179 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.687 14.890 5.016 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.911 15.995 6.893 1.00 1.00 O ATOM 0 H GLU A 95 9.775 14.155 7.182 1.00 1.00 H new ATOM 0 HA GLU A 95 7.924 11.889 6.959 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.716 14.637 5.648 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.981 13.221 4.924 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.470 12.933 6.794 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.339 14.106 7.765 1.00 1.00 H new ATOM 287 N THR A 96 9.238 11.077 4.966 1.00 1.00 N ATOM 288 CA THR A 96 10.046 10.486 3.882 1.00 1.00 C ATOM 289 C THR A 96 9.272 9.376 3.155 1.00 1.00 C ATOM 290 O THR A 96 8.362 8.775 3.722 1.00 1.00 O ATOM 291 CB THR A 96 11.394 9.979 4.439 1.00 1.00 C ATOM 292 OG1 THR A 96 12.060 9.195 3.468 1.00 1.00 O ATOM 293 CG2 THR A 96 11.266 9.107 5.687 1.00 1.00 C ATOM 0 H THR A 96 8.561 10.422 5.358 1.00 1.00 H new ATOM 0 HA THR A 96 10.258 11.259 3.143 1.00 1.00 H new ATOM 0 HB THR A 96 11.945 10.882 4.700 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.914 8.880 3.831 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.257 8.792 6.014 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.786 9.678 6.482 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.664 8.228 5.457 1.00 1.00 H new ATOM 301 N LYS A 97 9.633 9.058 1.905 1.00 1.00 N ATOM 302 CA LYS A 97 9.109 7.894 1.156 1.00 1.00 C ATOM 303 C LYS A 97 9.832 6.572 1.480 1.00 1.00 C ATOM 304 O LYS A 97 9.432 5.521 0.983 1.00 1.00 O ATOM 305 CB LYS A 97 9.154 8.191 -0.354 1.00 1.00 C ATOM 306 CG LYS A 97 8.184 9.317 -0.742 1.00 1.00 C ATOM 307 CD LYS A 97 8.208 9.570 -2.256 1.00 1.00 C ATOM 308 CE LYS A 97 7.241 10.701 -2.628 1.00 1.00 C ATOM 309 NZ LYS A 97 7.262 10.990 -4.090 1.00 1.00 N ATOM 0 H LYS A 97 10.308 9.607 1.372 1.00 1.00 H new ATOM 0 HA LYS A 97 8.077 7.747 1.476 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.168 8.470 -0.640 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.904 7.288 -0.910 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.173 9.054 -0.430 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.453 10.231 -0.213 1.00 1.00 H new ATOM 0 HD2 LYS A 97 9.219 9.830 -2.571 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.933 8.659 -2.787 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.230 10.428 -2.326 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.506 11.602 -2.076 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.596 11.760 -4.301 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.221 11.275 -4.374 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.984 10.137 -4.616 1.00 1.00 H new ATOM 323 N GLY A 98 10.891 6.620 2.301 1.00 1.00 N ATOM 324 CA GLY A 98 11.672 5.448 2.738 1.00 1.00 C ATOM 325 C GLY A 98 13.148 5.455 2.306 1.00 1.00 C ATOM 326 O GLY A 98 13.862 4.486 2.572 1.00 1.00 O ATOM 0 H GLY A 98 11.239 7.496 2.691 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.627 5.385 3.825 1.00 1.00 H new ATOM 0 HA3 GLY A 98 11.198 4.548 2.347 1.00 1.00 H new ATOM 330 N GLY A 99 13.610 6.517 1.630 1.00 1.00 N ATOM 331 CA GLY A 99 15.012 6.689 1.218 1.00 1.00 C ATOM 332 C GLY A 99 15.962 7.021 2.377 1.00 1.00 C ATOM 333 O GLY A 99 15.551 7.151 3.532 1.00 1.00 O ATOM 0 H GLY A 99 13.011 7.293 1.349 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.353 5.775 0.732 1.00 1.00 H new ATOM 0 HA3 GLY A 99 15.068 7.485 0.475 1.00 1.00 H new ATOM 337 N ASN A 100 17.253 7.171 2.067 1.00 1.00 N ATOM 338 CA ASN A 100 18.308 7.512 3.031 1.00 1.00 C ATOM 339 C ASN A 100 18.158 8.955 3.574 1.00 1.00 C ATOM 340 O ASN A 100 18.795 9.891 3.083 1.00 1.00 O ATOM 341 CB ASN A 100 19.679 7.252 2.374 1.00 1.00 C ATOM 342 CG ASN A 100 20.853 7.482 3.321 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.727 7.474 4.540 1.00 1.00 O ATOM 344 ND2 ASN A 100 22.038 7.692 2.793 1.00 1.00 N ATOM 0 H ASN A 100 17.604 7.056 1.116 1.00 1.00 H new ATOM 0 HA ASN A 100 18.219 6.874 3.910 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.711 6.225 2.009 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.788 7.902 1.506 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.845 7.847 3.397 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.150 7.700 1.779 1.00 1.00 H new ATOM 351 N HIS A 101 17.314 9.132 4.599 1.00 1.00 N ATOM 352 CA HIS A 101 17.009 10.420 5.247 1.00 1.00 C ATOM 353 C HIS A 101 17.757 10.519 6.582 1.00 1.00 C ATOM 354 O HIS A 101 17.263 10.027 7.594 1.00 1.00 O ATOM 355 CB HIS A 101 15.473 10.553 5.382 1.00 1.00 C ATOM 356 CG HIS A 101 15.034 11.942 5.787 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.913 12.420 7.080 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.746 12.972 4.937 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.607 13.736 7.017 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.483 14.086 5.718 1.00 1.00 N ATOM 0 H HIS A 101 16.804 8.354 5.018 1.00 1.00 H new ATOM 0 HA HIS A 101 17.355 11.260 4.645 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.006 10.293 4.432 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.115 9.835 6.120 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.727 12.927 3.858 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.483 14.396 7.863 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.237 15.013 5.371 1.00 1.00 H new ATOM 369 N LYS A 102 18.940 11.144 6.600 1.00 1.00 N ATOM 370 CA LYS A 102 19.916 11.173 7.724 1.00 1.00 C ATOM 371 C LYS A 102 19.314 11.352 9.123 1.00 1.00 C ATOM 372 O LYS A 102 19.670 10.603 10.025 1.00 1.00 O ATOM 373 CB LYS A 102 20.973 12.257 7.402 1.00 1.00 C ATOM 374 CG LYS A 102 22.113 12.421 8.425 1.00 1.00 C ATOM 375 CD LYS A 102 23.012 11.183 8.576 1.00 1.00 C ATOM 376 CE LYS A 102 24.198 11.525 9.491 1.00 1.00 C ATOM 377 NZ LYS A 102 25.168 10.396 9.606 1.00 1.00 N ATOM 0 H LYS A 102 19.271 11.675 5.794 1.00 1.00 H new ATOM 0 HA LYS A 102 20.369 10.184 7.787 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.414 12.028 6.432 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.462 13.215 7.302 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.730 13.270 8.130 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.682 12.663 9.396 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.442 10.354 8.995 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.373 10.860 7.599 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.712 12.405 9.103 1.00 1.00 H new ATOM 0 HE3 LYS A 102 23.826 11.784 10.482 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.950 10.673 10.233 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.686 9.563 10.001 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.544 10.164 8.665 1.00 1.00 H new ATOM 391 N THR A 103 18.343 12.251 9.293 1.00 1.00 N ATOM 392 CA THR A 103 17.637 12.483 10.575 1.00 1.00 C ATOM 393 C THR A 103 16.921 11.235 11.107 1.00 1.00 C ATOM 394 O THR A 103 16.956 10.964 12.301 1.00 1.00 O ATOM 395 CB THR A 103 16.607 13.619 10.420 1.00 1.00 C ATOM 396 OG1 THR A 103 17.117 14.660 9.610 1.00 1.00 O ATOM 397 CG2 THR A 103 16.144 14.229 11.738 1.00 1.00 C ATOM 0 H THR A 103 18.013 12.853 8.538 1.00 1.00 H new ATOM 0 HA THR A 103 18.406 12.755 11.298 1.00 1.00 H new ATOM 0 HB THR A 103 15.744 13.144 9.953 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.445 15.368 9.525 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.421 15.020 11.539 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.678 13.458 12.352 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.001 14.646 12.267 1.00 1.00 H new ATOM 405 N LEU A 104 16.325 10.431 10.214 1.00 1.00 N ATOM 406 CA LEU A 104 15.686 9.161 10.573 1.00 1.00 C ATOM 407 C LEU A 104 16.756 8.124 10.923 1.00 1.00 C ATOM 408 O LEU A 104 16.637 7.452 11.937 1.00 1.00 O ATOM 409 CB LEU A 104 14.803 8.681 9.396 1.00 1.00 C ATOM 410 CG LEU A 104 13.928 7.461 9.753 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.772 7.851 10.668 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.341 6.827 8.495 1.00 1.00 C ATOM 0 H LEU A 104 16.274 10.647 9.218 1.00 1.00 H new ATOM 0 HA LEU A 104 15.050 9.298 11.448 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.160 9.500 9.075 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.442 8.427 8.550 1.00 1.00 H new ATOM 0 HG LEU A 104 14.576 6.751 10.266 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.177 6.968 10.899 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.166 8.275 11.592 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.146 8.590 10.168 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.728 5.969 8.772 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.726 7.559 7.972 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.149 6.499 7.841 1.00 1.00 H new ATOM 424 N LYS A 105 17.833 8.032 10.129 1.00 1.00 N ATOM 425 CA LYS A 105 18.968 7.128 10.398 1.00 1.00 C ATOM 426 C LYS A 105 19.574 7.372 11.774 1.00 1.00 C ATOM 427 O LYS A 105 19.802 6.429 12.524 1.00 1.00 O ATOM 428 CB LYS A 105 20.027 7.287 9.300 1.00 1.00 C ATOM 429 CG LYS A 105 20.960 6.069 9.215 1.00 1.00 C ATOM 430 CD LYS A 105 21.978 6.236 8.074 1.00 1.00 C ATOM 431 CE LYS A 105 22.999 5.090 8.007 1.00 1.00 C ATOM 432 NZ LYS A 105 22.406 3.803 7.529 1.00 1.00 N ATOM 0 H LYS A 105 17.944 8.583 9.278 1.00 1.00 H new ATOM 0 HA LYS A 105 18.595 6.104 10.392 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.533 7.432 8.339 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.618 8.182 9.494 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.486 5.942 10.161 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.372 5.166 9.054 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.445 6.296 7.125 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.508 7.180 8.202 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.814 5.376 7.343 1.00 1.00 H new ATOM 0 HE3 LYS A 105 23.432 4.939 8.996 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 23.142 3.069 7.505 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 21.646 3.510 8.175 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 22.017 3.934 6.574 1.00 1.00 H new ATOM 446 N GLU A 106 19.746 8.642 12.133 1.00 1.00 N ATOM 447 CA GLU A 106 20.184 9.031 13.472 1.00 1.00 C ATOM 448 C GLU A 106 19.246 8.518 14.561 1.00 1.00 C ATOM 449 O GLU A 106 19.702 7.973 15.561 1.00 1.00 O ATOM 450 CB GLU A 106 20.295 10.558 13.577 1.00 1.00 C ATOM 451 CG GLU A 106 21.667 11.045 13.116 1.00 1.00 C ATOM 452 CD GLU A 106 21.815 12.553 13.387 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.857 12.941 14.583 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.901 13.351 12.423 1.00 1.00 O ATOM 0 H GLU A 106 19.586 9.430 11.505 1.00 1.00 H new ATOM 0 HA GLU A 106 21.162 8.575 13.628 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.518 11.024 12.971 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.124 10.868 14.608 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.450 10.496 13.638 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.793 10.845 12.052 1.00 1.00 H new ATOM 461 N TRP A 107 17.935 8.646 14.363 1.00 1.00 N ATOM 462 CA TRP A 107 16.944 8.150 15.318 1.00 1.00 C ATOM 463 C TRP A 107 16.953 6.619 15.413 1.00 1.00 C ATOM 464 O TRP A 107 16.903 6.082 16.519 1.00 1.00 O ATOM 465 CB TRP A 107 15.549 8.701 14.980 1.00 1.00 C ATOM 466 CG TRP A 107 15.369 10.194 15.051 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.299 11.095 15.452 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.193 10.987 14.687 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.789 12.372 15.368 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.504 12.367 14.882 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.891 10.695 14.215 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.599 13.395 14.605 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.956 11.725 13.965 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.311 13.077 14.146 1.00 1.00 C ATOM 0 H TRP A 107 17.531 9.094 13.541 1.00 1.00 H new ATOM 0 HA TRP A 107 17.217 8.517 16.307 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.291 8.376 13.972 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.830 8.240 15.657 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.295 10.848 15.788 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.300 13.214 15.633 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.607 9.667 14.043 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.888 14.426 14.743 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.960 11.474 13.632 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.599 13.861 13.934 1.00 1.00 H new ATOM 485 N LYS A 108 17.084 5.897 14.289 1.00 1.00 N ATOM 486 CA LYS A 108 17.184 4.421 14.272 1.00 1.00 C ATOM 487 C LYS A 108 18.442 3.963 15.015 1.00 1.00 C ATOM 488 O LYS A 108 18.385 3.012 15.787 1.00 1.00 O ATOM 489 CB LYS A 108 17.161 3.886 12.822 1.00 1.00 C ATOM 490 CG LYS A 108 15.838 4.197 12.091 1.00 1.00 C ATOM 491 CD LYS A 108 15.853 3.798 10.602 1.00 1.00 C ATOM 492 CE LYS A 108 15.122 2.466 10.361 1.00 1.00 C ATOM 493 NZ LYS A 108 15.129 2.074 8.919 1.00 1.00 N ATOM 0 H LYS A 108 17.124 6.318 13.361 1.00 1.00 H new ATOM 0 HA LYS A 108 16.318 4.008 14.789 1.00 1.00 H new ATOM 0 HB2 LYS A 108 17.990 4.323 12.265 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.319 2.808 12.835 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.023 3.674 12.592 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.629 5.264 12.172 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.382 4.583 10.010 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.884 3.714 10.258 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.595 1.681 10.952 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.092 2.550 10.708 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.626 1.171 8.802 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.655 2.810 8.357 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 16.111 1.968 8.593 1.00 1.00 H new ATOM 507 N ALA A 109 19.547 4.691 14.860 1.00 1.00 N ATOM 508 CA ALA A 109 20.804 4.427 15.562 1.00 1.00 C ATOM 509 C ALA A 109 20.731 4.732 17.075 1.00 1.00 C ATOM 510 O ALA A 109 21.327 4.011 17.880 1.00 1.00 O ATOM 511 CB ALA A 109 21.905 5.256 14.892 1.00 1.00 C ATOM 0 H ALA A 109 19.596 5.494 14.233 1.00 1.00 H new ATOM 0 HA ALA A 109 21.022 3.361 15.490 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.854 5.077 15.398 1.00 1.00 H new ATOM 0 HB2 ALA A 109 21.992 4.967 13.845 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.654 6.315 14.957 1.00 1.00 H new ATOM 517 N LYS A 110 19.994 5.786 17.461 1.00 1.00 N ATOM 518 CA LYS A 110 19.972 6.324 18.843 1.00 1.00 C ATOM 519 C LYS A 110 18.795 5.864 19.724 1.00 1.00 C ATOM 520 O LYS A 110 18.921 5.923 20.950 1.00 1.00 O ATOM 521 CB LYS A 110 20.124 7.860 18.807 1.00 1.00 C ATOM 522 CG LYS A 110 21.566 8.239 18.413 1.00 1.00 C ATOM 523 CD LYS A 110 21.860 9.749 18.436 1.00 1.00 C ATOM 524 CE LYS A 110 21.376 10.477 17.170 1.00 1.00 C ATOM 525 NZ LYS A 110 21.794 11.911 17.178 1.00 1.00 N ATOM 0 H LYS A 110 19.388 6.298 16.820 1.00 1.00 H new ATOM 0 HA LYS A 110 20.831 5.884 19.349 1.00 1.00 H new ATOM 0 HB2 LYS A 110 19.419 8.287 18.093 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.883 8.280 19.783 1.00 1.00 H new ATOM 0 HG2 LYS A 110 22.257 7.737 19.090 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.767 7.858 17.412 1.00 1.00 H new ATOM 0 HD2 LYS A 110 21.381 10.193 19.309 1.00 1.00 H new ATOM 0 HD3 LYS A 110 22.933 9.903 18.548 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.780 9.983 16.286 1.00 1.00 H new ATOM 0 HE3 LYS A 110 20.290 10.412 17.103 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.962 12.229 16.202 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 21.043 12.489 17.606 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.669 12.015 17.731 1.00 1.00 H new ATOM 539 N TRP A 111 17.722 5.321 19.140 1.00 1.00 N ATOM 540 CA TRP A 111 16.564 4.749 19.863 1.00 1.00 C ATOM 541 C TRP A 111 16.133 3.346 19.397 1.00 1.00 C ATOM 542 O TRP A 111 15.328 2.700 20.070 1.00 1.00 O ATOM 543 CB TRP A 111 15.390 5.740 19.815 1.00 1.00 C ATOM 544 CG TRP A 111 15.616 6.956 20.662 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.494 6.994 22.011 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.107 8.276 20.277 1.00 1.00 C ATOM 547 NE1 TRP A 111 15.882 8.234 22.481 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.285 9.059 21.454 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.441 8.882 19.051 1.00 1.00 C ATOM 550 CZ2 TRP A 111 16.781 10.371 21.414 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.951 10.194 18.997 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.119 10.942 20.176 1.00 1.00 C ATOM 0 H TRP A 111 17.625 5.262 18.126 1.00 1.00 H new ATOM 0 HA TRP A 111 16.891 4.599 20.892 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.224 6.049 18.783 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.482 5.236 20.147 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.146 6.178 22.626 1.00 1.00 H new ATOM 0 HE1 TRP A 111 15.871 8.504 23.464 1.00 1.00 H new ATOM 0 HE3 TRP A 111 16.303 8.330 18.133 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 16.902 10.936 22.326 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 17.215 10.628 18.044 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.506 11.949 20.130 1.00 1.00 H new ATOM 563 N GLY A 112 16.691 2.848 18.290 1.00 1.00 N ATOM 564 CA GLY A 112 16.453 1.505 17.747 1.00 1.00 C ATOM 565 C GLY A 112 15.528 1.536 16.523 1.00 1.00 C ATOM 566 O GLY A 112 14.480 2.183 16.570 1.00 1.00 O ATOM 0 H GLY A 112 17.346 3.389 17.725 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.405 1.052 17.471 1.00 1.00 H new ATOM 0 HA3 GLY A 112 16.012 0.875 18.519 1.00 1.00 H new ATOM 570 N PRO A 113 15.849 0.823 15.426 1.00 1.00 N ATOM 571 CA PRO A 113 15.057 0.872 14.196 1.00 1.00 C ATOM 572 C PRO A 113 13.624 0.357 14.382 1.00 1.00 C ATOM 573 O PRO A 113 12.697 0.914 13.800 1.00 1.00 O ATOM 574 CB PRO A 113 15.840 0.057 13.160 1.00 1.00 C ATOM 575 CG PRO A 113 16.812 -0.785 13.977 1.00 1.00 C ATOM 576 CD PRO A 113 17.048 0.020 15.242 1.00 1.00 C ATOM 0 HA PRO A 113 14.922 1.903 13.869 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.175 -0.571 12.567 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.369 0.707 12.464 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.393 -1.765 14.204 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.743 -0.953 13.435 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.216 -0.635 16.097 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.931 0.651 15.145 1.00 1.00 H new ATOM 584 N GLU A 114 13.417 -0.648 15.237 1.00 1.00 N ATOM 585 CA GLU A 114 12.091 -1.203 15.533 1.00 1.00 C ATOM 586 C GLU A 114 11.206 -0.201 16.290 1.00 1.00 C ATOM 587 O GLU A 114 10.019 -0.058 15.994 1.00 1.00 O ATOM 588 CB GLU A 114 12.239 -2.495 16.355 1.00 1.00 C ATOM 589 CG GLU A 114 12.894 -3.630 15.557 1.00 1.00 C ATOM 590 CD GLU A 114 12.954 -4.922 16.394 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.944 -5.129 17.141 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.013 -5.752 16.313 1.00 1.00 O ATOM 0 H GLU A 114 14.172 -1.105 15.749 1.00 1.00 H new ATOM 0 HA GLU A 114 11.603 -1.422 14.583 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.836 -2.289 17.244 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.256 -2.817 16.698 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.330 -3.810 14.642 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.901 -3.337 15.259 1.00 1.00 H new ATOM 599 N ALA A 115 11.799 0.535 17.234 1.00 1.00 N ATOM 600 CA ALA A 115 11.120 1.607 17.963 1.00 1.00 C ATOM 601 C ALA A 115 10.731 2.758 17.020 1.00 1.00 C ATOM 602 O ALA A 115 9.583 3.200 17.008 1.00 1.00 O ATOM 603 CB ALA A 115 12.036 2.093 19.090 1.00 1.00 C ATOM 0 H ALA A 115 12.770 0.402 17.515 1.00 1.00 H new ATOM 0 HA ALA A 115 10.194 1.226 18.393 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.541 2.893 19.642 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.252 1.266 19.766 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.968 2.467 18.666 1.00 1.00 H new ATOM 609 N VAL A 116 11.662 3.197 16.168 1.00 1.00 N ATOM 610 CA VAL A 116 11.413 4.261 15.183 1.00 1.00 C ATOM 611 C VAL A 116 10.360 3.853 14.146 1.00 1.00 C ATOM 612 O VAL A 116 9.476 4.642 13.828 1.00 1.00 O ATOM 613 CB VAL A 116 12.731 4.686 14.526 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.524 5.737 13.429 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.671 5.302 15.574 1.00 1.00 C ATOM 0 H VAL A 116 12.612 2.826 16.139 1.00 1.00 H new ATOM 0 HA VAL A 116 10.999 5.121 15.709 1.00 1.00 H new ATOM 0 HB VAL A 116 13.158 3.785 14.086 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.487 6.005 12.995 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.877 5.330 12.652 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.060 6.625 13.859 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.604 5.600 15.096 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.196 6.176 16.020 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.881 4.567 16.351 1.00 1.00 H new ATOM 625 N GLU A 117 10.373 2.616 13.648 1.00 1.00 N ATOM 626 CA GLU A 117 9.296 2.108 12.780 1.00 1.00 C ATOM 627 C GLU A 117 7.942 2.045 13.512 1.00 1.00 C ATOM 628 O GLU A 117 6.896 2.245 12.894 1.00 1.00 O ATOM 629 CB GLU A 117 9.665 0.714 12.244 1.00 1.00 C ATOM 630 CG GLU A 117 10.654 0.765 11.067 1.00 1.00 C ATOM 631 CD GLU A 117 9.996 1.078 9.702 1.00 1.00 C ATOM 632 OE1 GLU A 117 8.834 1.551 9.640 1.00 1.00 O ATOM 633 OE2 GLU A 117 10.639 0.821 8.654 1.00 1.00 O ATOM 0 H GLU A 117 11.117 1.942 13.828 1.00 1.00 H new ATOM 0 HA GLU A 117 9.190 2.806 11.950 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.099 0.124 13.051 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.757 0.201 11.927 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.411 1.521 11.275 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.170 -0.193 10.998 1.00 1.00 H new ATOM 640 N SER A 118 7.940 1.831 14.833 1.00 1.00 N ATOM 641 CA SER A 118 6.722 1.943 15.657 1.00 1.00 C ATOM 642 C SER A 118 6.209 3.396 15.760 1.00 1.00 C ATOM 643 O SER A 118 4.998 3.621 15.870 1.00 1.00 O ATOM 644 CB SER A 118 6.936 1.319 17.035 1.00 1.00 C ATOM 645 OG SER A 118 5.707 1.209 17.739 1.00 1.00 O ATOM 0 H SER A 118 8.774 1.577 15.362 1.00 1.00 H new ATOM 0 HA SER A 118 5.939 1.379 15.150 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.386 0.332 16.926 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.635 1.927 17.609 1.00 1.00 H new ATOM 0 HG SER A 118 5.868 0.806 18.617 1.00 1.00 H new ATOM 651 N TRP A 119 7.094 4.399 15.643 1.00 1.00 N ATOM 652 CA TRP A 119 6.711 5.817 15.525 1.00 1.00 C ATOM 653 C TRP A 119 6.108 6.168 14.148 1.00 1.00 C ATOM 654 O TRP A 119 5.516 7.244 14.003 1.00 1.00 O ATOM 655 CB TRP A 119 7.904 6.761 15.777 1.00 1.00 C ATOM 656 CG TRP A 119 8.742 6.586 17.012 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.395 5.912 18.133 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.078 7.134 17.276 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.430 5.962 19.046 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.498 6.691 18.566 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.978 7.965 16.566 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.754 7.003 19.102 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.215 8.344 17.125 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.613 7.849 18.380 1.00 1.00 C ATOM 0 H TRP A 119 8.103 4.249 15.627 1.00 1.00 H new ATOM 0 HA TRP A 119 5.950 5.962 16.292 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.570 6.682 14.918 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.517 7.780 15.787 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.451 5.411 18.290 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.407 5.515 19.962 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.712 8.314 15.579 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.058 6.599 20.056 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.862 9.020 16.586 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.576 8.118 18.788 1.00 1.00 H new ATOM 675 N ALA A 120 6.270 5.312 13.130 1.00 1.00 N ATOM 676 CA ALA A 120 5.843 5.607 11.763 1.00 1.00 C ATOM 677 C ALA A 120 4.310 5.705 11.599 1.00 1.00 C ATOM 678 O ALA A 120 3.543 4.957 12.214 1.00 1.00 O ATOM 679 CB ALA A 120 6.394 4.557 10.788 1.00 1.00 C ATOM 0 H ALA A 120 6.702 4.394 13.236 1.00 1.00 H new ATOM 0 HA ALA A 120 6.251 6.591 11.531 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.066 4.793 9.776 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.483 4.561 10.827 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.025 3.571 11.069 1.00 1.00 H new ATOM 685 N THR A 121 3.874 6.568 10.678 1.00 1.00 N ATOM 686 CA THR A 121 2.491 6.697 10.190 1.00 1.00 C ATOM 687 C THR A 121 2.480 6.913 8.682 1.00 1.00 C ATOM 688 O THR A 121 3.004 7.893 8.163 1.00 1.00 O ATOM 689 CB THR A 121 1.727 7.849 10.876 1.00 1.00 C ATOM 690 OG1 THR A 121 2.542 8.973 11.149 1.00 1.00 O ATOM 691 CG2 THR A 121 1.108 7.431 12.204 1.00 1.00 C ATOM 0 H THR A 121 4.505 7.231 10.227 1.00 1.00 H new ATOM 0 HA THR A 121 1.983 5.766 10.439 1.00 1.00 H new ATOM 0 HB THR A 121 0.954 8.113 10.155 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.424 9.243 12.084 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.583 8.279 12.644 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.404 6.615 12.037 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.893 7.099 12.883 1.00 1.00 H new ATOM 699 N LEU A 122 1.894 5.959 7.962 1.00 1.00 N ATOM 700 CA LEU A 122 1.656 6.052 6.523 1.00 1.00 C ATOM 701 C LEU A 122 0.602 7.126 6.225 1.00 1.00 C ATOM 702 O LEU A 122 -0.469 7.128 6.833 1.00 1.00 O ATOM 703 CB LEU A 122 1.190 4.666 6.039 1.00 1.00 C ATOM 704 CG LEU A 122 2.323 3.629 5.981 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.740 2.223 5.846 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.234 3.869 4.771 1.00 1.00 C ATOM 0 H LEU A 122 1.565 5.084 8.370 1.00 1.00 H new ATOM 0 HA LEU A 122 2.567 6.342 5.999 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.407 4.301 6.704 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.747 4.765 5.048 1.00 1.00 H new ATOM 0 HG LEU A 122 2.898 3.727 6.902 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.551 1.495 5.806 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.103 2.009 6.704 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.150 2.160 4.932 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.026 3.120 4.757 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.649 3.795 3.855 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.676 4.863 4.840 1.00 1.00 H new ATOM 718 N LEU A 123 0.871 8.017 5.262 1.00 1.00 N ATOM 719 CA LEU A 123 -0.068 9.073 4.845 1.00 1.00 C ATOM 720 C LEU A 123 -1.126 8.555 3.842 1.00 1.00 C ATOM 721 O LEU A 123 -1.338 9.120 2.768 1.00 1.00 O ATOM 722 CB LEU A 123 0.717 10.307 4.348 1.00 1.00 C ATOM 723 CG LEU A 123 1.706 10.909 5.367 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.227 12.246 4.842 1.00 1.00 C ATOM 725 CD2 LEU A 123 1.081 11.166 6.741 1.00 1.00 C ATOM 0 H LEU A 123 1.751 8.028 4.746 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.649 9.391 5.710 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.269 10.029 3.450 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.004 11.079 4.058 1.00 1.00 H new ATOM 0 HG LEU A 123 2.503 10.175 5.487 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.926 12.672 5.562 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.736 12.090 3.891 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.391 12.931 4.699 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.831 11.589 7.409 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.251 11.865 6.638 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.715 10.227 7.156 1.00 1.00 H new ATOM 737 N GLY A 124 -1.751 7.423 4.170 1.00 1.00 N ATOM 738 CA GLY A 124 -2.793 6.755 3.380 1.00 1.00 C ATOM 739 C GLY A 124 -3.238 5.414 3.982 1.00 1.00 C ATOM 740 O GLY A 124 -2.659 4.938 4.961 1.00 1.00 O ATOM 0 H GLY A 124 -1.537 6.922 5.032 1.00 1.00 H new ATOM 0 HA2 GLY A 124 -3.657 7.414 3.298 1.00 1.00 H new ATOM 0 HA3 GLY A 124 -2.423 6.587 2.369 1.00 1.00 H new ATOM 744 N HIS A 125 -4.270 4.807 3.382 1.00 1.00 N ATOM 745 CA HIS A 125 -4.850 3.513 3.782 1.00 1.00 C ATOM 746 C HIS A 125 -5.513 2.777 2.598 1.00 1.00 C ATOM 747 O HIS A 125 -6.238 3.423 1.803 1.00 1.00 O ATOM 748 CB HIS A 125 -5.826 3.715 4.963 1.00 1.00 C ATOM 749 CG HIS A 125 -6.921 4.741 4.763 1.00 1.00 C ATOM 750 ND1 HIS A 125 -7.604 4.989 3.588 1.00 1.00 N ATOM 751 CD2 HIS A 125 -7.428 5.581 5.717 1.00 1.00 C ATOM 752 CE1 HIS A 125 -8.506 5.961 3.813 1.00 1.00 C ATOM 753 NE2 HIS A 125 -8.417 6.337 5.107 1.00 1.00 N ATOM 0 H HIS A 125 -4.743 5.216 2.576 1.00 1.00 H new ATOM 0 HA HIS A 125 -4.039 2.866 4.115 1.00 1.00 H new ATOM 0 HB2 HIS A 125 -6.293 2.756 5.188 1.00 1.00 H new ATOM 0 HB3 HIS A 125 -5.246 4.001 5.841 1.00 1.00 H new ATOM 0 HD1 HIS A 125 -7.450 4.514 2.698 1.00 1.00 H new ATOM 0 HD2 HIS A 125 -7.117 5.643 6.749 1.00 1.00 H new ATOM 0 HE1 HIS A 125 -9.187 6.372 3.082 1.00 1.00 H new TER 762 HIS A 125