USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=10 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= 0.726 K(o=1.4,f=0.81) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.639 USER MOD Single : A 81 LYS NZ :NH3+ -148:sc= 0.344 (180deg=0.0623) USER MOD Single : A 83 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.2) USER MOD Single : A 85 TYR OH : rot -166:sc= 1.27 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.32 K(o=1.3,f=-6!) USER MOD Single : A 89 HIS : no HD1:sc=-0.00463 X(o=-0.0046,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 96 THR OG1 : rot -140:sc= 0.345 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 148:sc= 1.27 (180deg=1.18) 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+ 162:sc= 1.3 (180deg=1.01) USER MOD Single : A 118 SER OG : rot 72:sc= 1.18 USER MOD Single : A 125 HIS : no HD1:sc= -0.0148 X(o=-0.015,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 5.062 0.835 -0.979 1.00 1.00 N ATOM 2 CA ALA A 79 4.875 1.313 -2.381 1.00 1.00 C ATOM 3 C ALA A 79 4.000 2.581 -2.452 1.00 1.00 C ATOM 4 O ALA A 79 2.887 2.594 -1.923 1.00 1.00 O ATOM 5 CB ALA A 79 4.305 0.192 -3.280 1.00 1.00 C ATOM 0 HA ALA A 79 5.861 1.584 -2.760 1.00 1.00 H new ATOM 0 HB1 ALA A 79 4.179 0.568 -4.295 1.00 1.00 H new ATOM 0 HB2 ALA A 79 4.994 -0.653 -3.289 1.00 1.00 H new ATOM 0 HB3 ALA A 79 3.340 -0.131 -2.891 1.00 1.00 H new ATOM 11 N ARG A 80 4.495 3.629 -3.135 1.00 1.00 N ATOM 12 CA ARG A 80 3.780 4.875 -3.528 1.00 1.00 C ATOM 13 C ARG A 80 3.168 5.701 -2.379 1.00 1.00 C ATOM 14 O ARG A 80 2.140 6.354 -2.561 1.00 1.00 O ATOM 15 CB ARG A 80 2.815 4.580 -4.681 1.00 1.00 C ATOM 16 CG ARG A 80 3.588 4.038 -5.895 1.00 1.00 C ATOM 17 CD ARG A 80 2.687 3.895 -7.120 1.00 1.00 C ATOM 18 NE ARG A 80 2.288 5.199 -7.687 1.00 1.00 N ATOM 19 CZ ARG A 80 1.433 5.404 -8.672 1.00 1.00 C ATOM 20 NH1 ARG A 80 0.824 4.419 -9.274 1.00 1.00 N ATOM 21 NH2 ARG A 80 1.167 6.613 -9.082 1.00 1.00 N ATOM 0 H ARG A 80 5.465 3.637 -3.451 1.00 1.00 H new ATOM 0 HA ARG A 80 4.544 5.565 -3.887 1.00 1.00 H new ATOM 0 HB2 ARG A 80 2.068 3.853 -4.363 1.00 1.00 H new ATOM 0 HB3 ARG A 80 2.279 5.488 -4.958 1.00 1.00 H new ATOM 0 HG2 ARG A 80 4.416 4.708 -6.128 1.00 1.00 H new ATOM 0 HG3 ARG A 80 4.022 3.069 -5.647 1.00 1.00 H new ATOM 0 HD2 ARG A 80 3.207 3.315 -7.883 1.00 1.00 H new ATOM 0 HD3 ARG A 80 1.794 3.334 -6.846 1.00 1.00 H new ATOM 0 HE ARG A 80 2.718 6.027 -7.275 1.00 1.00 H new ATOM 0 HH11 ARG A 80 1.003 3.457 -8.987 1.00 1.00 H new ATOM 0 HH12 ARG A 80 0.169 4.611 -10.032 1.00 1.00 H new ATOM 0 HH21 ARG A 80 1.621 7.413 -8.641 1.00 1.00 H new ATOM 0 HH22 ARG A 80 0.505 6.759 -9.844 1.00 1.00 H new ATOM 35 N LYS A 81 3.790 5.657 -1.194 1.00 1.00 N ATOM 36 CA LYS A 81 3.318 6.292 0.059 1.00 1.00 C ATOM 37 C LYS A 81 4.454 6.969 0.836 1.00 1.00 C ATOM 38 O LYS A 81 5.624 6.617 0.699 1.00 1.00 O ATOM 39 CB LYS A 81 2.637 5.224 0.941 1.00 1.00 C ATOM 40 CG LYS A 81 1.324 4.714 0.328 1.00 1.00 C ATOM 41 CD LYS A 81 0.717 3.557 1.134 1.00 1.00 C ATOM 42 CE LYS A 81 -0.411 2.871 0.344 1.00 1.00 C ATOM 43 NZ LYS A 81 0.104 1.945 -0.710 1.00 1.00 N ATOM 0 H LYS A 81 4.672 5.160 -1.069 1.00 1.00 H new ATOM 0 HA LYS A 81 2.607 7.074 -0.209 1.00 1.00 H new ATOM 0 HB2 LYS A 81 3.319 4.386 1.084 1.00 1.00 H new ATOM 0 HB3 LYS A 81 2.436 5.644 1.927 1.00 1.00 H new ATOM 0 HG2 LYS A 81 0.607 5.533 0.276 1.00 1.00 H new ATOM 0 HG3 LYS A 81 1.507 4.385 -0.695 1.00 1.00 H new ATOM 0 HD2 LYS A 81 1.492 2.830 1.375 1.00 1.00 H new ATOM 0 HD3 LYS A 81 0.328 3.932 2.080 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -1.045 2.313 1.034 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -1.038 3.632 -0.121 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -0.555 1.934 -1.515 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 1.038 2.270 -1.031 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 0.187 0.985 -0.318 1.00 1.00 H new ATOM 57 N VAL A 82 4.076 7.922 1.687 1.00 1.00 N ATOM 58 CA VAL A 82 4.960 8.640 2.631 1.00 1.00 C ATOM 59 C VAL A 82 4.769 8.091 4.044 1.00 1.00 C ATOM 60 O VAL A 82 3.636 7.887 4.475 1.00 1.00 O ATOM 61 CB VAL A 82 4.617 10.150 2.620 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.349 10.963 3.698 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.944 10.754 1.251 1.00 1.00 C ATOM 0 H VAL A 82 3.107 8.235 1.747 1.00 1.00 H new ATOM 0 HA VAL A 82 5.996 8.497 2.324 1.00 1.00 H new ATOM 0 HB VAL A 82 3.550 10.210 2.836 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.056 12.010 3.625 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.086 10.580 4.684 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.426 10.876 3.551 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.699 11.816 1.254 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.006 10.627 1.042 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.360 10.249 0.482 1.00 1.00 H new ATOM 73 N LYS A 83 5.864 7.919 4.787 1.00 1.00 N ATOM 74 CA LYS A 83 5.866 7.629 6.226 1.00 1.00 C ATOM 75 C LYS A 83 6.263 8.898 6.980 1.00 1.00 C ATOM 76 O LYS A 83 7.342 9.453 6.781 1.00 1.00 O ATOM 77 CB LYS A 83 6.840 6.488 6.575 1.00 1.00 C ATOM 78 CG LYS A 83 6.259 5.100 6.281 1.00 1.00 C ATOM 79 CD LYS A 83 7.244 3.998 6.702 1.00 1.00 C ATOM 80 CE LYS A 83 6.580 2.615 6.654 1.00 1.00 C ATOM 81 NZ LYS A 83 7.566 1.521 6.896 1.00 1.00 N ATOM 0 H LYS A 83 6.803 7.979 4.394 1.00 1.00 H new ATOM 0 HA LYS A 83 4.866 7.307 6.518 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.762 6.618 6.009 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.102 6.551 7.631 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.316 4.975 6.814 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.039 5.011 5.217 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.112 4.011 6.043 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.606 4.196 7.711 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.789 2.565 7.403 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.108 2.471 5.682 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.073 0.605 6.907 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.278 1.522 6.138 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.035 1.672 7.812 1.00 1.00 H new ATOM 95 N GLN A 84 5.359 9.369 7.827 1.00 1.00 N ATOM 96 CA GLN A 84 5.597 10.418 8.811 1.00 1.00 C ATOM 97 C GLN A 84 6.150 9.742 10.070 1.00 1.00 C ATOM 98 O GLN A 84 5.735 8.637 10.411 1.00 1.00 O ATOM 99 CB GLN A 84 4.255 11.119 9.072 1.00 1.00 C ATOM 100 CG GLN A 84 4.236 12.083 10.270 1.00 1.00 C ATOM 101 CD GLN A 84 2.835 12.643 10.496 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.562 13.821 10.298 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.889 11.825 10.911 1.00 1.00 N ATOM 0 H GLN A 84 4.402 9.018 7.849 1.00 1.00 H new ATOM 0 HA GLN A 84 6.315 11.166 8.475 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.974 11.674 8.177 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.491 10.357 9.228 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.573 11.562 11.166 1.00 1.00 H new ATOM 0 HG3 GLN A 84 4.935 12.901 10.095 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.103 10.842 11.080 1.00 1.00 H new ATOM 0 HE22 GLN A 84 0.943 12.175 11.064 1.00 1.00 H new ATOM 112 N TYR A 85 7.043 10.417 10.783 1.00 1.00 N ATOM 113 CA TYR A 85 7.598 9.968 12.059 1.00 1.00 C ATOM 114 C TYR A 85 7.626 11.136 13.046 1.00 1.00 C ATOM 115 O TYR A 85 7.787 12.288 12.641 1.00 1.00 O ATOM 116 CB TYR A 85 9.027 9.434 11.865 1.00 1.00 C ATOM 117 CG TYR A 85 9.202 8.249 10.932 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.286 8.451 9.539 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.388 6.961 11.466 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.553 7.363 8.689 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.680 5.872 10.621 1.00 1.00 C ATOM 122 CZ TYR A 85 9.766 6.073 9.225 1.00 1.00 C ATOM 123 OH TYR A 85 10.068 5.048 8.390 1.00 1.00 O ATOM 0 H TYR A 85 7.414 11.319 10.483 1.00 1.00 H new ATOM 0 HA TYR A 85 6.970 9.168 12.450 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.646 10.251 11.494 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.420 9.155 12.843 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.146 9.439 9.126 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.306 6.806 12.532 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.596 7.514 7.620 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.837 4.888 11.038 1.00 1.00 H new ATOM 0 HH TYR A 85 9.967 4.197 8.866 1.00 1.00 H new ATOM 133 N LYS A 86 7.551 10.830 14.343 1.00 1.00 N ATOM 134 CA LYS A 86 7.680 11.787 15.454 1.00 1.00 C ATOM 135 C LYS A 86 8.636 11.216 16.500 1.00 1.00 C ATOM 136 O LYS A 86 8.621 10.014 16.738 1.00 1.00 O ATOM 137 CB LYS A 86 6.278 12.057 16.039 1.00 1.00 C ATOM 138 CG LYS A 86 6.285 13.042 17.222 1.00 1.00 C ATOM 139 CD LYS A 86 4.856 13.416 17.639 1.00 1.00 C ATOM 140 CE LYS A 86 4.886 14.395 18.826 1.00 1.00 C ATOM 141 NZ LYS A 86 3.513 14.789 19.256 1.00 1.00 N ATOM 0 H LYS A 86 7.393 9.875 14.665 1.00 1.00 H new ATOM 0 HA LYS A 86 8.094 12.735 15.109 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.635 12.451 15.252 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.841 11.113 16.365 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.809 12.596 18.067 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.834 13.942 16.946 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.331 13.869 16.798 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.303 12.518 17.913 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.411 13.935 19.663 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.449 15.286 18.548 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.576 15.449 20.057 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 3.021 15.251 18.465 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.984 13.942 19.546 1.00 1.00 H new ATOM 155 N ASN A 87 9.422 12.074 17.148 1.00 1.00 N ATOM 156 CA ASN A 87 10.403 11.685 18.167 1.00 1.00 C ATOM 157 C ASN A 87 10.061 12.318 19.532 1.00 1.00 C ATOM 158 O ASN A 87 10.502 13.436 19.811 1.00 1.00 O ATOM 159 CB ASN A 87 11.818 12.023 17.664 1.00 1.00 C ATOM 160 CG ASN A 87 12.915 11.506 18.588 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.696 11.164 19.742 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.128 11.393 18.100 1.00 1.00 N ATOM 0 H ASN A 87 9.396 13.079 16.978 1.00 1.00 H new ATOM 0 HA ASN A 87 10.368 10.608 18.332 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.956 11.597 16.670 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.914 13.104 17.564 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.879 11.022 18.682 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.319 11.676 17.139 1.00 1.00 H new ATOM 169 N PRO A 88 9.295 11.631 20.406 1.00 1.00 N ATOM 170 CA PRO A 88 8.958 12.099 21.759 1.00 1.00 C ATOM 171 C PRO A 88 10.138 12.591 22.619 1.00 1.00 C ATOM 172 O PRO A 88 9.949 13.435 23.496 1.00 1.00 O ATOM 173 CB PRO A 88 8.268 10.908 22.432 1.00 1.00 C ATOM 174 CG PRO A 88 7.614 10.170 21.269 1.00 1.00 C ATOM 175 CD PRO A 88 8.616 10.368 20.135 1.00 1.00 C ATOM 0 HA PRO A 88 8.334 12.988 21.670 1.00 1.00 H new ATOM 0 HB2 PRO A 88 8.983 10.275 22.958 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.531 11.234 23.166 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.462 9.114 21.494 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.638 10.587 21.023 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.328 9.544 20.097 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.110 10.397 19.170 1.00 1.00 H new ATOM 183 N HIS A 89 11.358 12.087 22.376 1.00 1.00 N ATOM 184 CA HIS A 89 12.572 12.450 23.130 1.00 1.00 C ATOM 185 C HIS A 89 13.162 13.819 22.745 1.00 1.00 C ATOM 186 O HIS A 89 13.962 14.364 23.507 1.00 1.00 O ATOM 187 CB HIS A 89 13.616 11.330 22.979 1.00 1.00 C ATOM 188 CG HIS A 89 13.066 9.964 23.322 1.00 1.00 C ATOM 189 ND1 HIS A 89 12.831 9.477 24.594 1.00 1.00 N ATOM 190 CD2 HIS A 89 12.677 9.004 22.427 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.315 8.238 24.478 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.211 7.929 23.167 1.00 1.00 N ATOM 0 H HIS A 89 11.533 11.405 21.638 1.00 1.00 H new ATOM 0 HA HIS A 89 12.282 12.553 24.176 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.986 11.320 21.954 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.468 11.545 23.623 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.724 9.072 21.350 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.031 7.596 25.299 1.00 1.00 H new ATOM 0 HE2 HIS A 89 11.851 7.054 22.787 1.00 1.00 H new ATOM 201 N THR A 90 12.760 14.391 21.603 1.00 1.00 N ATOM 202 CA THR A 90 13.257 15.685 21.082 1.00 1.00 C ATOM 203 C THR A 90 12.142 16.670 20.704 1.00 1.00 C ATOM 204 O THR A 90 12.371 17.881 20.667 1.00 1.00 O ATOM 205 CB THR A 90 14.140 15.467 19.847 1.00 1.00 C ATOM 206 OG1 THR A 90 13.352 14.953 18.798 1.00 1.00 O ATOM 207 CG2 THR A 90 15.266 14.461 20.086 1.00 1.00 C ATOM 0 H THR A 90 12.063 13.961 20.995 1.00 1.00 H new ATOM 0 HA THR A 90 13.827 16.123 21.901 1.00 1.00 H new ATOM 0 HB THR A 90 14.578 16.436 19.608 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.912 14.814 18.006 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.855 14.351 19.175 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.908 14.818 20.892 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.840 13.496 20.362 1.00 1.00 H new ATOM 215 N GLY A 91 10.932 16.168 20.431 1.00 1.00 N ATOM 216 CA GLY A 91 9.765 16.933 19.971 1.00 1.00 C ATOM 217 C GLY A 91 9.634 17.023 18.440 1.00 1.00 C ATOM 218 O GLY A 91 8.635 17.545 17.943 1.00 1.00 O ATOM 0 H GLY A 91 10.730 15.173 20.529 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.862 16.476 20.376 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.822 17.942 20.380 1.00 1.00 H new ATOM 222 N GLU A 92 10.624 16.536 17.681 1.00 1.00 N ATOM 223 CA GLU A 92 10.646 16.617 16.215 1.00 1.00 C ATOM 224 C GLU A 92 9.620 15.731 15.498 1.00 1.00 C ATOM 225 O GLU A 92 9.249 14.656 15.967 1.00 1.00 O ATOM 226 CB GLU A 92 12.048 16.257 15.695 1.00 1.00 C ATOM 227 CG GLU A 92 12.856 17.521 15.475 1.00 1.00 C ATOM 228 CD GLU A 92 14.329 17.217 15.139 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.117 16.912 16.069 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.719 17.319 13.949 1.00 1.00 O ATOM 0 H GLU A 92 11.442 16.069 18.072 1.00 1.00 H new ATOM 0 HA GLU A 92 10.375 17.648 15.986 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.556 15.610 16.410 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.967 15.699 14.762 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.411 18.098 14.664 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.809 18.141 16.370 1.00 1.00 H new ATOM 237 N VAL A 93 9.258 16.159 14.284 1.00 1.00 N ATOM 238 CA VAL A 93 8.445 15.444 13.295 1.00 1.00 C ATOM 239 C VAL A 93 9.106 15.562 11.920 1.00 1.00 C ATOM 240 O VAL A 93 9.597 16.635 11.558 1.00 1.00 O ATOM 241 CB VAL A 93 7.038 16.060 13.230 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.109 15.296 12.276 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.387 16.133 14.611 1.00 1.00 C ATOM 0 H VAL A 93 9.545 17.077 13.943 1.00 1.00 H new ATOM 0 HA VAL A 93 8.368 14.396 13.584 1.00 1.00 H new ATOM 0 HB VAL A 93 7.176 17.070 12.845 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.128 15.771 12.266 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.529 15.310 11.270 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.009 14.264 12.614 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.394 16.574 14.522 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.302 15.129 15.027 1.00 1.00 H new ATOM 0 HG23 VAL A 93 7.000 16.748 15.270 1.00 1.00 H new ATOM 253 N ILE A 94 9.089 14.477 11.147 1.00 1.00 N ATOM 254 CA ILE A 94 9.645 14.373 9.791 1.00 1.00 C ATOM 255 C ILE A 94 8.758 13.494 8.899 1.00 1.00 C ATOM 256 O ILE A 94 7.930 12.722 9.378 1.00 1.00 O ATOM 257 CB ILE A 94 11.102 13.835 9.814 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.195 12.453 10.502 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.048 14.868 10.448 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.581 11.806 10.461 1.00 1.00 C ATOM 0 H ILE A 94 8.668 13.603 11.461 1.00 1.00 H new ATOM 0 HA ILE A 94 9.667 15.378 9.369 1.00 1.00 H new ATOM 0 HB ILE A 94 11.423 13.683 8.784 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.891 12.560 11.543 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.481 11.779 10.029 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.064 14.474 10.456 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.021 15.790 9.868 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.731 15.073 11.470 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.547 10.842 10.968 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.884 11.661 9.424 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.300 12.454 10.962 1.00 1.00 H new ATOM 272 N GLU A 95 8.985 13.574 7.595 1.00 1.00 N ATOM 273 CA GLU A 95 8.331 12.790 6.540 1.00 1.00 C ATOM 274 C GLU A 95 9.346 12.347 5.473 1.00 1.00 C ATOM 275 O GLU A 95 10.222 13.114 5.067 1.00 1.00 O ATOM 276 CB GLU A 95 7.245 13.644 5.862 1.00 1.00 C ATOM 277 CG GLU A 95 5.976 13.829 6.700 1.00 1.00 C ATOM 278 CD GLU A 95 5.063 14.908 6.078 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.686 14.789 4.887 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.721 15.894 6.777 1.00 1.00 O ATOM 0 H GLU A 95 9.672 14.226 7.216 1.00 1.00 H new ATOM 0 HA GLU A 95 7.889 11.906 6.999 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.661 14.625 5.632 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.975 13.182 4.912 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.437 12.884 6.766 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.244 14.115 7.717 1.00 1.00 H new ATOM 287 N THR A 96 9.217 11.103 5.013 1.00 1.00 N ATOM 288 CA THR A 96 10.028 10.499 3.936 1.00 1.00 C ATOM 289 C THR A 96 9.233 9.420 3.189 1.00 1.00 C ATOM 290 O THR A 96 8.281 8.859 3.726 1.00 1.00 O ATOM 291 CB THR A 96 11.350 9.945 4.505 1.00 1.00 C ATOM 292 OG1 THR A 96 12.010 9.162 3.532 1.00 1.00 O ATOM 293 CG2 THR A 96 11.178 9.052 5.732 1.00 1.00 C ATOM 0 H THR A 96 8.522 10.458 5.388 1.00 1.00 H new ATOM 0 HA THR A 96 10.277 11.274 3.211 1.00 1.00 H new ATOM 0 HB THR A 96 11.920 10.829 4.793 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.403 8.372 3.959 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.155 8.705 6.069 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.699 9.619 6.530 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.557 8.194 5.474 1.00 1.00 H new ATOM 301 N LYS A 97 9.622 9.089 1.951 1.00 1.00 N ATOM 302 CA LYS A 97 9.074 7.950 1.182 1.00 1.00 C ATOM 303 C LYS A 97 9.758 6.604 1.502 1.00 1.00 C ATOM 304 O LYS A 97 9.358 5.572 0.967 1.00 1.00 O ATOM 305 CB LYS A 97 9.144 8.274 -0.322 1.00 1.00 C ATOM 306 CG LYS A 97 8.193 9.422 -0.690 1.00 1.00 C ATOM 307 CD LYS A 97 8.256 9.732 -2.192 1.00 1.00 C ATOM 308 CE LYS A 97 7.301 10.887 -2.536 1.00 1.00 C ATOM 309 NZ LYS A 97 7.371 11.246 -3.981 1.00 1.00 N ATOM 0 H LYS A 97 10.337 9.609 1.442 1.00 1.00 H new ATOM 0 HA LYS A 97 8.035 7.819 1.484 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.165 8.544 -0.591 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.887 7.386 -0.900 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.173 9.156 -0.413 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.456 10.313 -0.120 1.00 1.00 H new ATOM 0 HD2 LYS A 97 9.275 9.997 -2.474 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.987 8.845 -2.765 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.280 10.604 -2.280 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.551 11.759 -1.932 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.714 12.028 -4.177 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.340 11.540 -4.219 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.108 10.421 -4.557 1.00 1.00 H new ATOM 323 N GLY A 98 10.788 6.608 2.362 1.00 1.00 N ATOM 324 CA GLY A 98 11.514 5.410 2.820 1.00 1.00 C ATOM 325 C GLY A 98 12.981 5.330 2.366 1.00 1.00 C ATOM 326 O GLY A 98 13.644 4.321 2.618 1.00 1.00 O ATOM 0 H GLY A 98 11.151 7.469 2.771 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.484 5.379 3.909 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.989 4.525 2.461 1.00 1.00 H new ATOM 330 N GLY A 99 13.493 6.366 1.688 1.00 1.00 N ATOM 331 CA GLY A 99 14.894 6.468 1.260 1.00 1.00 C ATOM 332 C GLY A 99 15.874 6.749 2.409 1.00 1.00 C ATOM 333 O GLY A 99 15.481 6.890 3.570 1.00 1.00 O ATOM 0 H GLY A 99 12.932 7.174 1.416 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.182 5.539 0.768 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.981 7.262 0.518 1.00 1.00 H new ATOM 337 N ASN A 100 17.169 6.839 2.084 1.00 1.00 N ATOM 338 CA ASN A 100 18.256 7.164 3.017 1.00 1.00 C ATOM 339 C ASN A 100 18.141 8.604 3.570 1.00 1.00 C ATOM 340 O ASN A 100 18.769 9.536 3.063 1.00 1.00 O ATOM 341 CB ASN A 100 19.602 6.888 2.310 1.00 1.00 C ATOM 342 CG ASN A 100 20.812 7.134 3.205 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.756 7.057 4.423 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.953 7.436 2.625 1.00 1.00 N ATOM 0 H ASN A 100 17.501 6.682 1.132 1.00 1.00 H new ATOM 0 HA ASN A 100 18.188 6.527 3.899 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.618 5.854 1.964 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.677 7.521 1.426 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.784 7.604 3.192 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.007 7.502 1.609 1.00 1.00 H new ATOM 351 N HIS A 101 17.329 8.785 4.622 1.00 1.00 N ATOM 352 CA HIS A 101 17.013 10.081 5.248 1.00 1.00 C ATOM 353 C HIS A 101 17.796 10.246 6.557 1.00 1.00 C ATOM 354 O HIS A 101 17.352 9.791 7.609 1.00 1.00 O ATOM 355 CB HIS A 101 15.480 10.193 5.405 1.00 1.00 C ATOM 356 CG HIS A 101 15.017 11.588 5.753 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.774 12.087 7.020 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.806 12.605 4.862 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.472 13.400 6.910 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.471 13.731 5.599 1.00 1.00 N ATOM 0 H HIS A 101 16.856 8.005 5.078 1.00 1.00 H new ATOM 0 HA HIS A 101 17.331 10.912 4.618 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.003 9.880 4.477 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.150 9.503 6.182 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.885 12.542 3.787 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.266 14.071 7.731 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.260 14.653 5.217 1.00 1.00 H new ATOM 369 N LYS A 102 18.964 10.892 6.496 1.00 1.00 N ATOM 370 CA LYS A 102 19.988 11.041 7.566 1.00 1.00 C ATOM 371 C LYS A 102 19.435 11.280 8.981 1.00 1.00 C ATOM 372 O LYS A 102 19.823 10.579 9.911 1.00 1.00 O ATOM 373 CB LYS A 102 20.980 12.123 7.071 1.00 1.00 C ATOM 374 CG LYS A 102 22.420 12.004 7.596 1.00 1.00 C ATOM 375 CD LYS A 102 22.596 12.530 9.022 1.00 1.00 C ATOM 376 CE LYS A 102 24.089 12.584 9.379 1.00 1.00 C ATOM 377 NZ LYS A 102 24.349 13.500 10.523 1.00 1.00 N ATOM 0 H LYS A 102 19.252 11.364 5.639 1.00 1.00 H new ATOM 0 HA LYS A 102 20.501 10.091 7.715 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.007 12.092 5.982 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.591 13.101 7.353 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.725 10.958 7.563 1.00 1.00 H new ATOM 0 HG3 LYS A 102 23.087 12.552 6.930 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.156 13.524 9.109 1.00 1.00 H new ATOM 0 HD3 LYS A 102 22.068 11.885 9.725 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.440 11.583 9.628 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.659 12.915 8.511 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.157 13.146 11.074 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.565 14.452 10.164 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 23.507 13.543 11.132 1.00 1.00 H new ATOM 391 N THR A 103 18.458 12.175 9.138 1.00 1.00 N ATOM 392 CA THR A 103 17.783 12.453 10.428 1.00 1.00 C ATOM 393 C THR A 103 17.057 11.232 11.013 1.00 1.00 C ATOM 394 O THR A 103 17.148 10.972 12.209 1.00 1.00 O ATOM 395 CB THR A 103 16.795 13.625 10.252 1.00 1.00 C ATOM 396 OG1 THR A 103 17.475 14.717 9.666 1.00 1.00 O ATOM 397 CG2 THR A 103 16.161 14.111 11.554 1.00 1.00 C ATOM 0 H THR A 103 18.101 12.740 8.368 1.00 1.00 H new ATOM 0 HA THR A 103 18.562 12.717 11.143 1.00 1.00 H new ATOM 0 HB THR A 103 15.989 13.247 9.622 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.853 15.465 9.549 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.480 14.936 11.342 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.608 13.294 12.017 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.942 14.451 12.234 1.00 1.00 H new ATOM 405 N LEU A 104 16.394 10.431 10.168 1.00 1.00 N ATOM 406 CA LEU A 104 15.743 9.179 10.586 1.00 1.00 C ATOM 407 C LEU A 104 16.806 8.137 10.944 1.00 1.00 C ATOM 408 O LEU A 104 16.684 7.471 11.964 1.00 1.00 O ATOM 409 CB LEU A 104 14.834 8.659 9.449 1.00 1.00 C ATOM 410 CG LEU A 104 13.939 7.476 9.864 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.779 7.940 10.739 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.361 6.774 8.638 1.00 1.00 C ATOM 0 H LEU A 104 16.293 10.632 9.173 1.00 1.00 H new ATOM 0 HA LEU A 104 15.128 9.365 11.467 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.203 9.475 9.098 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.457 8.354 8.608 1.00 1.00 H new ATOM 0 HG LEU A 104 14.568 6.786 10.426 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.166 7.082 11.015 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.169 8.412 11.640 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.172 8.658 10.187 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.733 5.942 8.957 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.763 7.480 8.062 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.174 6.397 8.018 1.00 1.00 H new ATOM 424 N LYS A 105 17.876 8.023 10.144 1.00 1.00 N ATOM 425 CA LYS A 105 19.001 7.114 10.418 1.00 1.00 C ATOM 426 C LYS A 105 19.613 7.355 11.789 1.00 1.00 C ATOM 427 O LYS A 105 19.812 6.412 12.549 1.00 1.00 O ATOM 428 CB LYS A 105 20.060 7.248 9.318 1.00 1.00 C ATOM 429 CG LYS A 105 20.954 6.003 9.242 1.00 1.00 C ATOM 430 CD LYS A 105 22.003 6.130 8.127 1.00 1.00 C ATOM 431 CE LYS A 105 22.879 4.870 8.077 1.00 1.00 C ATOM 432 NZ LYS A 105 23.909 4.948 7.002 1.00 1.00 N ATOM 0 H LYS A 105 17.987 8.561 9.284 1.00 1.00 H new ATOM 0 HA LYS A 105 18.613 6.095 10.421 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.570 7.404 8.357 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.675 8.127 9.509 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.455 5.854 10.199 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.338 5.122 9.064 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.508 6.276 7.167 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.625 7.008 8.301 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.370 4.731 9.040 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.248 3.996 7.912 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.478 4.078 7.003 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.441 5.054 6.080 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.528 5.766 7.173 1.00 1.00 H new ATOM 446 N GLU A 106 19.814 8.625 12.142 1.00 1.00 N ATOM 447 CA GLU A 106 20.245 8.998 13.485 1.00 1.00 C ATOM 448 C GLU A 106 19.292 8.510 14.572 1.00 1.00 C ATOM 449 O GLU A 106 19.730 7.964 15.581 1.00 1.00 O ATOM 450 CB GLU A 106 20.415 10.521 13.607 1.00 1.00 C ATOM 451 CG GLU A 106 21.822 10.930 13.185 1.00 1.00 C ATOM 452 CD GLU A 106 22.087 12.420 13.464 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.938 12.847 14.635 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.491 13.151 12.529 1.00 1.00 O ATOM 0 H GLU A 106 19.684 9.415 11.510 1.00 1.00 H new ATOM 0 HA GLU A 106 21.205 8.505 13.638 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.679 11.027 12.983 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.231 10.834 14.635 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.553 10.324 13.719 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.957 10.729 12.122 1.00 1.00 H new ATOM 461 N TRP A 107 17.984 8.664 14.363 1.00 1.00 N ATOM 462 CA TRP A 107 16.978 8.186 15.312 1.00 1.00 C ATOM 463 C TRP A 107 16.979 6.654 15.430 1.00 1.00 C ATOM 464 O TRP A 107 16.923 6.133 16.543 1.00 1.00 O ATOM 465 CB TRP A 107 15.586 8.733 14.951 1.00 1.00 C ATOM 466 CG TRP A 107 15.406 10.227 14.979 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.340 11.144 15.334 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.216 11.005 14.622 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.823 12.417 15.217 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.525 12.392 14.765 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.904 10.689 14.198 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.605 13.406 14.484 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.956 11.704 13.947 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.304 13.062 14.082 1.00 1.00 C ATOM 0 H TRP A 107 17.594 9.120 13.538 1.00 1.00 H new ATOM 0 HA TRP A 107 17.243 8.571 16.297 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.334 8.381 13.951 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.862 8.292 15.636 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.343 10.911 15.661 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.338 13.269 15.438 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.623 9.655 14.064 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.892 14.443 14.575 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.953 11.437 13.648 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.576 13.833 13.878 1.00 1.00 H new ATOM 485 N LYS A 108 17.111 5.919 14.316 1.00 1.00 N ATOM 486 CA LYS A 108 17.202 4.444 14.308 1.00 1.00 C ATOM 487 C LYS A 108 18.451 3.980 15.066 1.00 1.00 C ATOM 488 O LYS A 108 18.380 3.035 15.841 1.00 1.00 O ATOM 489 CB LYS A 108 17.186 3.901 12.861 1.00 1.00 C ATOM 490 CG LYS A 108 15.868 4.221 12.120 1.00 1.00 C ATOM 491 CD LYS A 108 15.884 3.824 10.630 1.00 1.00 C ATOM 492 CE LYS A 108 15.182 2.478 10.383 1.00 1.00 C ATOM 493 NZ LYS A 108 15.165 2.118 8.932 1.00 1.00 N ATOM 0 H LYS A 108 17.158 6.332 13.384 1.00 1.00 H new ATOM 0 HA LYS A 108 16.329 4.040 14.821 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.022 4.328 12.308 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.335 2.821 12.880 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.047 3.703 12.616 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.666 5.289 12.200 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.394 4.601 10.043 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.915 3.764 10.282 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.690 1.695 10.946 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.159 2.527 10.757 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.684 1.205 8.807 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.658 2.853 8.398 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 16.141 2.046 8.581 1.00 1.00 H new ATOM 507 N ALA A 109 19.563 4.696 14.913 1.00 1.00 N ATOM 508 CA ALA A 109 20.815 4.426 15.621 1.00 1.00 C ATOM 509 C ALA A 109 20.736 4.734 17.130 1.00 1.00 C ATOM 510 O ALA A 109 21.331 4.015 17.936 1.00 1.00 O ATOM 511 CB ALA A 109 21.922 5.247 14.950 1.00 1.00 C ATOM 0 H ALA A 109 19.621 5.495 14.282 1.00 1.00 H new ATOM 0 HA ALA A 109 21.029 3.359 15.555 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.869 5.065 15.458 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.009 4.953 13.904 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.676 6.307 15.010 1.00 1.00 H new ATOM 517 N LYS A 110 19.998 5.789 17.514 1.00 1.00 N ATOM 518 CA LYS A 110 19.966 6.322 18.897 1.00 1.00 C ATOM 519 C LYS A 110 18.780 5.861 19.768 1.00 1.00 C ATOM 520 O LYS A 110 18.904 5.902 20.993 1.00 1.00 O ATOM 521 CB LYS A 110 20.113 7.857 18.874 1.00 1.00 C ATOM 522 CG LYS A 110 21.560 8.239 18.512 1.00 1.00 C ATOM 523 CD LYS A 110 21.843 9.750 18.532 1.00 1.00 C ATOM 524 CE LYS A 110 21.417 10.451 17.232 1.00 1.00 C ATOM 525 NZ LYS A 110 21.808 11.892 17.243 1.00 1.00 N ATOM 0 H LYS A 110 19.399 6.305 16.870 1.00 1.00 H new ATOM 0 HA LYS A 110 20.825 5.879 19.401 1.00 1.00 H new ATOM 0 HB2 LYS A 110 19.422 8.286 18.149 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.851 8.271 19.848 1.00 1.00 H new ATOM 0 HG2 LYS A 110 22.238 7.746 19.208 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.787 7.852 17.518 1.00 1.00 H new ATOM 0 HD2 LYS A 110 21.318 10.203 19.373 1.00 1.00 H new ATOM 0 HD3 LYS A 110 22.908 9.914 18.696 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.878 9.953 16.379 1.00 1.00 H new ATOM 0 HE3 LYS A 110 20.338 10.365 17.106 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.793 12.263 16.272 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 21.137 12.429 17.829 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.766 11.989 17.636 1.00 1.00 H new ATOM 539 N TRP A 111 17.697 5.346 19.172 1.00 1.00 N ATOM 540 CA TRP A 111 16.525 4.789 19.885 1.00 1.00 C ATOM 541 C TRP A 111 16.093 3.386 19.417 1.00 1.00 C ATOM 542 O TRP A 111 15.270 2.748 20.078 1.00 1.00 O ATOM 543 CB TRP A 111 15.361 5.791 19.823 1.00 1.00 C ATOM 544 CG TRP A 111 15.598 7.020 20.656 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.489 7.079 22.003 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.069 8.338 20.243 1.00 1.00 C ATOM 547 NE1 TRP A 111 15.872 8.332 22.448 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.255 9.144 21.405 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.380 8.929 19.002 1.00 1.00 C ATOM 550 CZ2 TRP A 111 16.740 10.459 21.340 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.881 10.244 18.922 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.057 11.010 20.088 1.00 1.00 C ATOM 0 H TRP A 111 17.603 5.301 18.157 1.00 1.00 H new ATOM 0 HA TRP A 111 16.833 4.642 20.920 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.199 6.087 18.787 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.448 5.300 20.161 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.154 6.270 22.636 1.00 1.00 H new ATOM 0 HE1 TRP A 111 15.871 8.618 23.427 1.00 1.00 H new ATOM 0 HE3 TRP A 111 16.231 8.363 18.094 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 16.868 11.040 22.241 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 17.131 10.666 17.960 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.435 12.019 20.021 1.00 1.00 H new ATOM 563 N GLY A 112 16.680 2.871 18.330 1.00 1.00 N ATOM 564 CA GLY A 112 16.436 1.531 17.785 1.00 1.00 C ATOM 565 C GLY A 112 15.524 1.571 16.553 1.00 1.00 C ATOM 566 O GLY A 112 14.483 2.230 16.588 1.00 1.00 O ATOM 0 H GLY A 112 17.364 3.397 17.786 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.387 1.069 17.518 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.982 0.904 18.552 1.00 1.00 H new ATOM 570 N PRO A 113 15.849 0.857 15.460 1.00 1.00 N ATOM 571 CA PRO A 113 15.058 0.900 14.228 1.00 1.00 C ATOM 572 C PRO A 113 13.627 0.379 14.414 1.00 1.00 C ATOM 573 O PRO A 113 12.700 0.926 13.826 1.00 1.00 O ATOM 574 CB PRO A 113 15.844 0.085 13.193 1.00 1.00 C ATOM 575 CG PRO A 113 16.805 -0.766 14.015 1.00 1.00 C ATOM 576 CD PRO A 113 17.044 0.051 15.277 1.00 1.00 C ATOM 0 HA PRO A 113 14.921 1.930 13.899 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.180 -0.537 12.592 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.382 0.735 12.504 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.375 -1.740 14.247 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.735 -0.948 13.477 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.213 -0.598 16.136 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.928 0.680 15.174 1.00 1.00 H new ATOM 584 N GLU A 114 13.417 -0.621 15.277 1.00 1.00 N ATOM 585 CA GLU A 114 12.089 -1.178 15.565 1.00 1.00 C ATOM 586 C GLU A 114 11.194 -0.179 16.312 1.00 1.00 C ATOM 587 O GLU A 114 10.009 -0.035 16.004 1.00 1.00 O ATOM 588 CB GLU A 114 12.229 -2.466 16.392 1.00 1.00 C ATOM 589 CG GLU A 114 12.879 -3.606 15.595 1.00 1.00 C ATOM 590 CD GLU A 114 12.926 -4.903 16.430 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.910 -5.113 17.183 1.00 1.00 O ATOM 592 OE2 GLU A 114 11.981 -5.726 16.339 1.00 1.00 O ATOM 0 H GLU A 114 14.169 -1.070 15.800 1.00 1.00 H new ATOM 0 HA GLU A 114 11.613 -1.399 14.610 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.826 -2.261 17.280 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.244 -2.782 16.736 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.318 -3.780 14.677 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.889 -3.320 15.302 1.00 1.00 H new ATOM 599 N ALA A 115 11.781 0.565 17.254 1.00 1.00 N ATOM 600 CA ALA A 115 11.102 1.651 17.965 1.00 1.00 C ATOM 601 C ALA A 115 10.726 2.787 17.003 1.00 1.00 C ATOM 602 O ALA A 115 9.573 3.215 16.964 1.00 1.00 O ATOM 603 CB ALA A 115 12.011 2.149 19.091 1.00 1.00 C ATOM 0 H ALA A 115 12.749 0.429 17.547 1.00 1.00 H new ATOM 0 HA ALA A 115 10.172 1.280 18.396 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.516 2.958 19.628 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.219 1.330 19.780 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.947 2.514 18.668 1.00 1.00 H new ATOM 609 N VAL A 116 11.671 3.224 16.166 1.00 1.00 N ATOM 610 CA VAL A 116 11.437 4.279 15.172 1.00 1.00 C ATOM 611 C VAL A 116 10.398 3.869 14.122 1.00 1.00 C ATOM 612 O VAL A 116 9.518 4.662 13.802 1.00 1.00 O ATOM 613 CB VAL A 116 12.763 4.702 14.526 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.568 5.737 13.414 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.683 5.338 15.580 1.00 1.00 C ATOM 0 H VAL A 116 12.622 2.856 16.157 1.00 1.00 H new ATOM 0 HA VAL A 116 11.018 5.140 15.692 1.00 1.00 H new ATOM 0 HB VAL A 116 13.200 3.797 14.103 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.536 6.002 12.990 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.933 5.317 12.634 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.095 6.629 13.826 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.622 5.635 15.112 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.196 6.215 16.006 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.885 4.615 16.371 1.00 1.00 H new ATOM 625 N GLU A 117 10.408 2.631 13.621 1.00 1.00 N ATOM 626 CA GLU A 117 9.334 2.156 12.739 1.00 1.00 C ATOM 627 C GLU A 117 7.982 2.058 13.468 1.00 1.00 C ATOM 628 O GLU A 117 6.935 2.252 12.848 1.00 1.00 O ATOM 629 CB GLU A 117 9.687 0.794 12.120 1.00 1.00 C ATOM 630 CG GLU A 117 10.701 0.899 10.975 1.00 1.00 C ATOM 631 CD GLU A 117 10.163 1.758 9.815 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.178 1.360 9.147 1.00 1.00 O ATOM 633 OE2 GLU A 117 10.720 2.854 9.571 1.00 1.00 O ATOM 0 H GLU A 117 11.139 1.944 13.807 1.00 1.00 H new ATOM 0 HA GLU A 117 9.236 2.896 11.945 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.090 0.142 12.896 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.777 0.323 11.749 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.629 1.332 11.349 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.940 -0.099 10.608 1.00 1.00 H new ATOM 640 N SER A 118 7.985 1.827 14.783 1.00 1.00 N ATOM 641 CA SER A 118 6.771 1.931 15.610 1.00 1.00 C ATOM 642 C SER A 118 6.269 3.383 15.756 1.00 1.00 C ATOM 643 O SER A 118 5.077 3.593 15.985 1.00 1.00 O ATOM 644 CB SER A 118 6.945 1.286 16.987 1.00 1.00 C ATOM 645 OG SER A 118 7.373 -0.067 16.885 1.00 1.00 O ATOM 0 H SER A 118 8.821 1.564 15.306 1.00 1.00 H new ATOM 0 HA SER A 118 6.007 1.371 15.070 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.673 1.855 17.566 1.00 1.00 H new ATOM 0 HB3 SER A 118 6.001 1.329 17.531 1.00 1.00 H new ATOM 0 HG SER A 118 8.307 -0.093 16.589 1.00 1.00 H new ATOM 651 N TRP A 119 7.132 4.392 15.574 1.00 1.00 N ATOM 652 CA TRP A 119 6.735 5.808 15.470 1.00 1.00 C ATOM 653 C TRP A 119 6.131 6.165 14.095 1.00 1.00 C ATOM 654 O TRP A 119 5.549 7.246 13.956 1.00 1.00 O ATOM 655 CB TRP A 119 7.924 6.756 15.735 1.00 1.00 C ATOM 656 CG TRP A 119 8.754 6.581 16.975 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.406 5.893 18.088 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.079 7.143 17.257 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.430 5.944 19.011 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.486 6.702 18.556 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.985 7.980 16.557 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.722 7.046 19.120 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.201 8.381 17.144 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.578 7.909 18.413 1.00 1.00 C ATOM 0 H TRP A 119 8.139 4.249 15.494 1.00 1.00 H new ATOM 0 HA TRP A 119 5.970 5.944 16.235 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.596 6.682 14.880 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.533 7.773 15.746 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.466 5.380 18.232 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.408 5.478 19.918 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.739 8.315 15.560 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.013 6.654 20.083 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.852 9.060 16.612 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.522 8.208 18.844 1.00 1.00 H new ATOM 675 N ALA A 120 6.280 5.311 13.074 1.00 1.00 N ATOM 676 CA ALA A 120 5.849 5.614 11.706 1.00 1.00 C ATOM 677 C ALA A 120 4.313 5.700 11.552 1.00 1.00 C ATOM 678 O ALA A 120 3.560 4.942 12.168 1.00 1.00 O ATOM 679 CB ALA A 120 6.413 4.571 10.728 1.00 1.00 C ATOM 0 H ALA A 120 6.704 4.389 13.175 1.00 1.00 H new ATOM 0 HA ALA A 120 6.245 6.602 11.471 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.086 4.807 9.715 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.502 4.585 10.770 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.052 3.580 11.004 1.00 1.00 H new ATOM 685 N THR A 121 3.861 6.561 10.636 1.00 1.00 N ATOM 686 CA THR A 121 2.472 6.692 10.165 1.00 1.00 C ATOM 687 C THR A 121 2.433 6.908 8.656 1.00 1.00 C ATOM 688 O THR A 121 2.965 7.881 8.126 1.00 1.00 O ATOM 689 CB THR A 121 1.715 7.841 10.868 1.00 1.00 C ATOM 690 OG1 THR A 121 2.539 8.959 11.150 1.00 1.00 O ATOM 691 CG2 THR A 121 1.102 7.406 12.196 1.00 1.00 C ATOM 0 H THR A 121 4.485 7.223 10.176 1.00 1.00 H new ATOM 0 HA THR A 121 1.970 5.758 10.417 1.00 1.00 H new ATOM 0 HB THR A 121 0.938 8.119 10.156 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.427 9.220 12.088 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.581 8.249 12.650 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.396 6.594 12.022 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.891 7.063 12.866 1.00 1.00 H new ATOM 699 N LEU A 122 1.815 5.965 7.948 1.00 1.00 N ATOM 700 CA LEU A 122 1.591 6.027 6.504 1.00 1.00 C ATOM 701 C LEU A 122 0.529 7.083 6.162 1.00 1.00 C ATOM 702 O LEU A 122 -0.601 7.009 6.648 1.00 1.00 O ATOM 703 CB LEU A 122 1.153 4.627 6.041 1.00 1.00 C ATOM 704 CG LEU A 122 2.308 3.612 5.984 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.754 2.191 5.874 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.197 3.855 4.758 1.00 1.00 C ATOM 0 H LEU A 122 1.446 5.114 8.373 1.00 1.00 H new ATOM 0 HA LEU A 122 2.505 6.322 5.989 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.384 4.253 6.717 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.699 4.705 5.053 1.00 1.00 H new ATOM 0 HG LEU A 122 2.891 3.734 6.897 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.580 1.481 5.834 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.131 1.975 6.742 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.156 2.103 4.967 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.005 3.123 4.743 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.601 3.756 3.851 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.618 4.859 4.807 1.00 1.00 H new ATOM 718 N LEU A 123 0.870 8.048 5.300 1.00 1.00 N ATOM 719 CA LEU A 123 -0.019 9.153 4.901 1.00 1.00 C ATOM 720 C LEU A 123 -0.939 8.776 3.718 1.00 1.00 C ATOM 721 O LEU A 123 -1.137 9.548 2.777 1.00 1.00 O ATOM 722 CB LEU A 123 0.811 10.430 4.640 1.00 1.00 C ATOM 723 CG LEU A 123 1.733 10.894 5.788 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.269 12.287 5.468 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.999 10.969 7.131 1.00 1.00 C ATOM 0 H LEU A 123 1.785 8.087 4.851 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.698 9.362 5.728 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.425 10.264 3.754 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.124 11.242 4.404 1.00 1.00 H new ATOM 0 HG LEU A 123 2.536 10.162 5.873 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.921 12.620 6.275 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.833 12.255 4.536 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.436 12.982 5.364 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.691 11.300 7.906 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.173 11.677 7.055 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.610 9.984 7.389 1.00 1.00 H new ATOM 737 N GLY A 124 -1.469 7.553 3.757 1.00 1.00 N ATOM 738 CA GLY A 124 -2.334 6.965 2.728 1.00 1.00 C ATOM 739 C GLY A 124 -2.581 5.463 2.926 1.00 1.00 C ATOM 740 O GLY A 124 -2.010 4.840 3.825 1.00 1.00 O ATOM 0 H GLY A 124 -1.302 6.917 4.537 1.00 1.00 H new ATOM 0 HA2 GLY A 124 -3.291 7.486 2.727 1.00 1.00 H new ATOM 0 HA3 GLY A 124 -1.883 7.126 1.749 1.00 1.00 H new ATOM 744 N HIS A 125 -3.427 4.881 2.067 1.00 1.00 N ATOM 745 CA HIS A 125 -3.815 3.457 2.068 1.00 1.00 C ATOM 746 C HIS A 125 -4.142 2.940 0.651 1.00 1.00 C ATOM 747 O HIS A 125 -3.639 1.854 0.284 1.00 1.00 O ATOM 748 CB HIS A 125 -4.976 3.229 3.060 1.00 1.00 C ATOM 749 CG HIS A 125 -6.189 4.120 2.891 1.00 1.00 C ATOM 750 ND1 HIS A 125 -6.741 4.524 1.689 1.00 1.00 N ATOM 751 CD2 HIS A 125 -6.942 4.662 3.894 1.00 1.00 C ATOM 752 CE1 HIS A 125 -7.810 5.301 1.956 1.00 1.00 C ATOM 753 NE2 HIS A 125 -7.954 5.396 3.295 1.00 1.00 N ATOM 0 H HIS A 125 -3.881 5.407 1.320 1.00 1.00 H new ATOM 0 HA HIS A 125 -2.961 2.869 2.405 1.00 1.00 H new ATOM 0 HB2 HIS A 125 -5.299 2.192 2.975 1.00 1.00 H new ATOM 0 HB3 HIS A 125 -4.592 3.362 4.072 1.00 1.00 H new ATOM 0 HD2 HIS A 125 -6.779 4.541 4.955 1.00 1.00 H new ATOM 0 HE1 HIS A 125 -8.446 5.770 1.220 1.00 1.00 H new ATOM 0 HE2 HIS A 125 -8.682 5.918 3.782 1.00 1.00 H new TER 762 HIS A 125