USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 370 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 105 THR OG1 : rot -130:sc= -0.845 USER MOD Set 1.2: A 135 LYS NZ :NH3+ 161:sc= 1.18 (180deg=1.11) USER MOD Single : A 91 GLN : amide:sc= 0.0214 K(o=0.021,f=-4!) USER MOD Single : A 95 LYS NZ :NH3+ -167:sc= 1.28 (180deg=1.21) USER MOD Single : A 96 TYR OH : rot 20:sc= 0.584 USER MOD Single : A 97 SER OG : rot 135:sc= 0.295 USER MOD Single : A 98 TYR OH : rot 26:sc= 1.22 USER MOD Single : A 102 ASN : amide:sc= -0.438 X(o=-0.44,f=-0.54) USER MOD Single : A 106 LYS NZ :NH3+ 177:sc= 1.14 (180deg=1.09) USER MOD Single : A 107 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 THR OG1 : rot 157:sc= 0.277 USER MOD Single : A 111 GLN : amide:sc= 1 K(o=1,f=-4.6!) USER MOD Single : A 114 THR OG1 : rot 180:sc= -0.271 USER MOD Single : A 119 LYS NZ :NH3+ 166:sc= 0.482 (180deg=0.226) USER MOD Single : A 120 LYS NZ :NH3+ 177:sc= 1.06 (180deg=1.02) USER MOD Single : A 122 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 125 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 127 LYS NZ :NH3+ -164:sc= 0.883 (180deg=0.129!) USER MOD Single : A 128 SER OG : rot 180:sc= 0 USER MOD Single : A 136 GLN : amide:sc= 1.09 K(o=1.1,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -2.653 -5.337 -4.166 1.00 0.00 N ATOM 2 CA ALA A 90 -1.643 -6.388 -3.952 1.00 0.00 C ATOM 3 C ALA A 90 -1.317 -6.482 -2.463 1.00 0.00 C ATOM 4 O ALA A 90 -2.128 -6.072 -1.635 1.00 0.00 O ATOM 5 CB ALA A 90 -0.384 -6.084 -4.768 1.00 0.00 C ATOM 0 HA ALA A 90 -2.038 -7.347 -4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 90 0.355 -6.868 -4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -0.638 -6.043 -5.827 1.00 0.00 H new ATOM 0 HB3 ALA A 90 0.028 -5.124 -4.457 1.00 0.00 H new ATOM 13 N GLN A 91 -0.131 -7.009 -2.123 1.00 0.00 N ATOM 14 CA GLN A 91 0.301 -7.104 -0.735 1.00 0.00 C ATOM 15 C GLN A 91 0.222 -5.714 -0.103 1.00 0.00 C ATOM 16 O GLN A 91 -0.220 -5.569 1.035 1.00 0.00 O ATOM 17 CB GLN A 91 1.736 -7.652 -0.670 1.00 0.00 C ATOM 18 CG GLN A 91 1.732 -9.179 -0.840 1.00 0.00 C ATOM 19 CD GLN A 91 1.315 -9.591 -2.252 1.00 0.00 C ATOM 20 OE1 GLN A 91 1.613 -8.897 -3.221 1.00 0.00 O ATOM 21 NE2 GLN A 91 0.622 -10.724 -2.364 1.00 0.00 N ATOM 0 H GLN A 91 0.542 -7.374 -2.797 1.00 0.00 H new ATOM 0 HA GLN A 91 -0.346 -7.787 -0.185 1.00 0.00 H new ATOM 0 HB2 GLN A 91 2.343 -7.194 -1.451 1.00 0.00 H new ATOM 0 HB3 GLN A 91 2.191 -7.387 0.284 1.00 0.00 H new ATOM 0 HG2 GLN A 91 2.726 -9.571 -0.625 1.00 0.00 H new ATOM 0 HG3 GLN A 91 1.050 -9.624 -0.115 1.00 0.00 H new ATOM 0 HE21 GLN A 91 0.397 -11.269 -1.531 1.00 0.00 H new ATOM 0 HE22 GLN A 91 0.317 -11.046 -3.282 1.00 0.00 H new ATOM 30 N ARG A 92 0.639 -4.696 -0.866 1.00 0.00 N ATOM 31 CA ARG A 92 0.567 -3.312 -0.432 1.00 0.00 C ATOM 32 C ARG A 92 -0.669 -2.668 -1.077 1.00 0.00 C ATOM 33 O ARG A 92 -1.039 -3.040 -2.195 1.00 0.00 O ATOM 34 CB ARG A 92 1.847 -2.579 -0.848 1.00 0.00 C ATOM 35 CG ARG A 92 3.040 -3.155 -0.080 1.00 0.00 C ATOM 36 CD ARG A 92 4.321 -2.429 -0.496 1.00 0.00 C ATOM 37 NE ARG A 92 5.505 -3.073 0.092 1.00 0.00 N ATOM 38 CZ ARG A 92 5.873 -2.929 1.380 1.00 0.00 C ATOM 39 NH1 ARG A 92 5.228 -2.070 2.183 1.00 0.00 N ATOM 40 NH2 ARG A 92 6.890 -3.652 1.864 1.00 0.00 N ATOM 0 H ARG A 92 1.034 -4.817 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 92 0.479 -3.251 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 92 2.007 -2.685 -1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 92 1.750 -1.513 -0.644 1.00 0.00 H new ATOM 0 HG2 ARG A 92 2.881 -3.046 0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 92 3.134 -4.222 -0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 92 4.406 -2.427 -1.583 1.00 0.00 H new ATOM 0 HD3 ARG A 92 4.273 -1.388 -0.178 1.00 0.00 H new ATOM 0 HE ARG A 92 6.080 -3.662 -0.510 1.00 0.00 H new ATOM 0 HH11 ARG A 92 4.451 -1.518 1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 92 5.515 -1.969 3.157 1.00 0.00 H new ATOM 0 HH21 ARG A 92 7.383 -4.308 1.258 1.00 0.00 H new ATOM 0 HH22 ARG A 92 7.172 -3.547 2.838 1.00 0.00 H new ATOM 54 N PRO A 93 -1.315 -1.708 -0.384 1.00 0.00 N ATOM 55 CA PRO A 93 -2.497 -1.039 -0.895 1.00 0.00 C ATOM 56 C PRO A 93 -2.209 -0.331 -2.221 1.00 0.00 C ATOM 57 O PRO A 93 -3.077 -0.277 -3.091 1.00 0.00 O ATOM 58 CB PRO A 93 -2.913 -0.036 0.186 1.00 0.00 C ATOM 59 CG PRO A 93 -1.897 -0.159 1.330 1.00 0.00 C ATOM 60 CD PRO A 93 -0.909 -1.254 0.931 1.00 0.00 C ATOM 0 HA PRO A 93 -3.293 -1.754 -1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -2.923 0.978 -0.213 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -3.921 -0.249 0.542 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -1.380 0.787 1.491 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -2.397 -0.412 2.265 1.00 0.00 H new ATOM 0 HD2 PRO A 93 0.111 -0.870 0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -0.927 -2.074 1.648 1.00 0.00 H new ATOM 68 N ALA A 94 -0.994 0.213 -2.373 1.00 0.00 N ATOM 69 CA ALA A 94 -0.610 0.932 -3.579 1.00 0.00 C ATOM 70 C ALA A 94 0.870 0.712 -3.868 1.00 0.00 C ATOM 71 O ALA A 94 1.535 -0.061 -3.180 1.00 0.00 O ATOM 72 CB ALA A 94 -0.893 2.424 -3.385 1.00 0.00 C ATOM 0 H ALA A 94 -0.261 0.164 -1.666 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.188 0.560 -4.425 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.607 2.969 -4.285 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.956 2.571 -3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.317 2.796 -2.538 1.00 0.00 H new ATOM 78 N LYS A 95 1.375 1.411 -4.894 1.00 0.00 N ATOM 79 CA LYS A 95 2.772 1.327 -5.287 1.00 0.00 C ATOM 80 C LYS A 95 3.496 2.619 -4.899 1.00 0.00 C ATOM 81 O LYS A 95 4.327 3.118 -5.659 1.00 0.00 O ATOM 82 CB LYS A 95 2.862 1.074 -6.800 1.00 0.00 C ATOM 83 CG LYS A 95 2.044 2.122 -7.572 1.00 0.00 C ATOM 84 CD LYS A 95 2.656 2.343 -8.961 1.00 0.00 C ATOM 85 CE LYS A 95 2.605 1.045 -9.775 1.00 0.00 C ATOM 86 NZ LYS A 95 3.204 1.234 -11.109 1.00 0.00 N ATOM 0 H LYS A 95 0.821 2.047 -5.468 1.00 0.00 H new ATOM 0 HA LYS A 95 3.255 0.498 -4.769 1.00 0.00 H new ATOM 0 HB2 LYS A 95 3.904 1.110 -7.119 1.00 0.00 H new ATOM 0 HB3 LYS A 95 2.493 0.075 -7.030 1.00 0.00 H new ATOM 0 HG2 LYS A 95 1.010 1.790 -7.669 1.00 0.00 H new ATOM 0 HG3 LYS A 95 2.026 3.061 -7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 95 2.114 3.130 -9.484 1.00 0.00 H new ATOM 0 HD3 LYS A 95 3.688 2.679 -8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 95 3.136 0.256 -9.242 1.00 0.00 H new ATOM 0 HE3 LYS A 95 1.571 0.718 -9.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 2.965 0.423 -11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 2.833 2.107 -11.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 4.238 1.306 -11.018 1.00 0.00 H new ATOM 100 N TYR A 96 3.186 3.162 -3.712 1.00 0.00 N ATOM 101 CA TYR A 96 3.836 4.371 -3.234 1.00 0.00 C ATOM 102 C TYR A 96 5.308 4.049 -3.038 1.00 0.00 C ATOM 103 O TYR A 96 5.628 3.111 -2.319 1.00 0.00 O ATOM 104 CB TYR A 96 3.177 4.837 -1.926 1.00 0.00 C ATOM 105 CG TYR A 96 2.946 6.331 -1.865 1.00 0.00 C ATOM 106 CD1 TYR A 96 3.939 7.219 -2.312 1.00 0.00 C ATOM 107 CD2 TYR A 96 1.730 6.834 -1.366 1.00 0.00 C ATOM 108 CE1 TYR A 96 3.717 8.601 -2.268 1.00 0.00 C ATOM 109 CE2 TYR A 96 1.511 8.221 -1.319 1.00 0.00 C ATOM 110 CZ TYR A 96 2.504 9.103 -1.773 1.00 0.00 C ATOM 111 OH TYR A 96 2.293 10.445 -1.734 1.00 0.00 O ATOM 0 H TYR A 96 2.490 2.777 -3.074 1.00 0.00 H new ATOM 0 HA TYR A 96 3.734 5.186 -3.951 1.00 0.00 H new ATOM 0 HB2 TYR A 96 2.222 4.325 -1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 96 3.805 4.540 -1.086 1.00 0.00 H new ATOM 0 HD1 TYR A 96 4.875 6.835 -2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 96 0.966 6.154 -1.019 1.00 0.00 H new ATOM 0 HE1 TYR A 96 4.480 9.281 -2.616 1.00 0.00 H new ATOM 0 HE2 TYR A 96 0.579 8.608 -0.934 1.00 0.00 H new ATOM 0 HH TYR A 96 2.913 10.892 -2.348 1.00 0.00 H new ATOM 121 N SER A 97 6.195 4.807 -3.695 1.00 0.00 N ATOM 122 CA SER A 97 7.623 4.529 -3.665 1.00 0.00 C ATOM 123 C SER A 97 8.416 5.788 -3.321 1.00 0.00 C ATOM 124 O SER A 97 7.841 6.792 -2.920 1.00 0.00 O ATOM 125 CB SER A 97 8.024 3.988 -5.039 1.00 0.00 C ATOM 126 OG SER A 97 9.065 3.053 -4.899 1.00 0.00 O ATOM 0 H SER A 97 5.939 5.620 -4.255 1.00 0.00 H new ATOM 0 HA SER A 97 7.846 3.792 -2.893 1.00 0.00 H new ATOM 0 HB2 SER A 97 7.165 3.520 -5.520 1.00 0.00 H new ATOM 0 HB3 SER A 97 8.343 4.807 -5.683 1.00 0.00 H new ATOM 0 HG SER A 97 8.875 2.266 -5.452 1.00 0.00 H new ATOM 132 N TYR A 98 9.744 5.722 -3.491 1.00 0.00 N ATOM 133 CA TYR A 98 10.632 6.860 -3.275 1.00 0.00 C ATOM 134 C TYR A 98 12.039 6.492 -3.729 1.00 0.00 C ATOM 135 O TYR A 98 12.370 5.314 -3.821 1.00 0.00 O ATOM 136 CB TYR A 98 10.632 7.316 -1.802 1.00 0.00 C ATOM 137 CG TYR A 98 10.859 6.218 -0.770 1.00 0.00 C ATOM 138 CD1 TYR A 98 12.066 5.491 -0.742 1.00 0.00 C ATOM 139 CD2 TYR A 98 9.871 5.960 0.194 1.00 0.00 C ATOM 140 CE1 TYR A 98 12.267 4.500 0.235 1.00 0.00 C ATOM 141 CE2 TYR A 98 10.075 4.970 1.170 1.00 0.00 C ATOM 142 CZ TYR A 98 11.271 4.239 1.189 1.00 0.00 C ATOM 143 OH TYR A 98 11.468 3.282 2.143 1.00 0.00 O ATOM 0 H TYR A 98 10.228 4.873 -3.783 1.00 0.00 H new ATOM 0 HA TYR A 98 10.267 7.701 -3.865 1.00 0.00 H new ATOM 0 HB2 TYR A 98 11.405 8.074 -1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 98 9.677 7.797 -1.590 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.836 5.695 -1.471 1.00 0.00 H new ATOM 0 HD2 TYR A 98 8.951 6.525 0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 98 13.189 3.939 0.251 1.00 0.00 H new ATOM 0 HE2 TYR A 98 9.310 4.772 1.906 1.00 0.00 H new ATOM 0 HH TYR A 98 12.429 3.166 2.297 1.00 0.00 H new ATOM 153 N VAL A 99 12.861 7.512 -4.009 1.00 0.00 N ATOM 154 CA VAL A 99 14.236 7.322 -4.457 1.00 0.00 C ATOM 155 C VAL A 99 15.179 8.057 -3.504 1.00 0.00 C ATOM 156 O VAL A 99 15.616 9.169 -3.792 1.00 0.00 O ATOM 157 CB VAL A 99 14.386 7.840 -5.904 1.00 0.00 C ATOM 158 CG1 VAL A 99 13.847 6.796 -6.883 1.00 0.00 C ATOM 159 CG2 VAL A 99 13.609 9.154 -6.093 1.00 0.00 C ATOM 0 H VAL A 99 12.586 8.491 -3.929 1.00 0.00 H new ATOM 0 HA VAL A 99 14.492 6.263 -4.450 1.00 0.00 H new ATOM 0 HB VAL A 99 15.443 8.021 -6.097 1.00 0.00 H new ATOM 0 HG11 VAL A 99 13.954 7.164 -7.903 1.00 0.00 H new ATOM 0 HG12 VAL A 99 14.408 5.868 -6.771 1.00 0.00 H new ATOM 0 HG13 VAL A 99 12.794 6.610 -6.673 1.00 0.00 H new ATOM 0 HG21 VAL A 99 13.727 9.502 -7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 99 12.552 8.985 -5.887 1.00 0.00 H new ATOM 0 HG23 VAL A 99 13.996 9.907 -5.407 1.00 0.00 H new ATOM 169 N ASP A 100 15.485 7.435 -2.356 1.00 0.00 N ATOM 170 CA ASP A 100 16.346 8.053 -1.354 1.00 0.00 C ATOM 171 C ASP A 100 17.051 6.989 -0.512 1.00 0.00 C ATOM 172 O ASP A 100 18.274 6.878 -0.565 1.00 0.00 O ATOM 173 CB ASP A 100 15.492 8.969 -0.468 1.00 0.00 C ATOM 174 CG ASP A 100 16.285 9.474 0.731 1.00 0.00 C ATOM 175 OD1 ASP A 100 17.185 10.309 0.507 1.00 0.00 O ATOM 176 OD2 ASP A 100 15.974 9.013 1.851 1.00 0.00 O ATOM 0 H ASP A 100 15.147 6.506 -2.105 1.00 0.00 H new ATOM 0 HA ASP A 100 17.118 8.641 -1.851 1.00 0.00 H new ATOM 0 HB2 ASP A 100 15.135 9.816 -1.054 1.00 0.00 H new ATOM 0 HB3 ASP A 100 14.612 8.427 -0.123 1.00 0.00 H new ATOM 181 N GLU A 101 16.271 6.223 0.268 1.00 0.00 N ATOM 182 CA GLU A 101 16.796 5.201 1.175 1.00 0.00 C ATOM 183 C GLU A 101 17.972 4.438 0.554 1.00 0.00 C ATOM 184 O GLU A 101 19.102 4.555 1.028 1.00 0.00 O ATOM 185 CB GLU A 101 15.662 4.239 1.547 1.00 0.00 C ATOM 186 CG GLU A 101 16.108 3.314 2.682 1.00 0.00 C ATOM 187 CD GLU A 101 15.126 2.167 2.862 1.00 0.00 C ATOM 188 OE1 GLU A 101 13.911 2.460 2.948 1.00 0.00 O ATOM 189 OE2 GLU A 101 15.602 1.010 2.906 1.00 0.00 O ATOM 0 H GLU A 101 15.254 6.299 0.284 1.00 0.00 H new ATOM 0 HA GLU A 101 17.176 5.691 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 101 14.781 4.804 1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 101 15.376 3.648 0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 101 17.100 2.918 2.466 1.00 0.00 H new ATOM 0 HG3 GLU A 101 16.186 3.881 3.610 1.00 0.00 H new ATOM 196 N ASN A 102 17.704 3.649 -0.496 1.00 0.00 N ATOM 197 CA ASN A 102 18.733 2.847 -1.151 1.00 0.00 C ATOM 198 C ASN A 102 19.191 3.521 -2.449 1.00 0.00 C ATOM 199 O ASN A 102 19.708 2.856 -3.342 1.00 0.00 O ATOM 200 CB ASN A 102 18.164 1.452 -1.430 1.00 0.00 C ATOM 201 CG ASN A 102 19.261 0.476 -1.853 1.00 0.00 C ATOM 202 OD1 ASN A 102 20.256 0.314 -1.150 1.00 0.00 O ATOM 203 ND2 ASN A 102 19.078 -0.176 -3.002 1.00 0.00 N ATOM 0 H ASN A 102 16.776 3.553 -0.908 1.00 0.00 H new ATOM 0 HA ASN A 102 19.604 2.759 -0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 102 17.665 1.076 -0.537 1.00 0.00 H new ATOM 0 HB3 ASN A 102 17.409 1.515 -2.214 1.00 0.00 H new ATOM 0 HD21 ASN A 102 19.780 -0.840 -3.329 1.00 0.00 H new ATOM 0 HD22 ASN A 102 18.236 -0.010 -3.554 1.00 0.00 H new ATOM 210 N GLY A 103 18.993 4.844 -2.552 1.00 0.00 N ATOM 211 CA GLY A 103 19.366 5.591 -3.746 1.00 0.00 C ATOM 212 C GLY A 103 18.676 5.008 -4.983 1.00 0.00 C ATOM 213 O GLY A 103 19.188 5.133 -6.094 1.00 0.00 O ATOM 0 H GLY A 103 18.575 5.413 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 103 19.089 6.638 -3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 103 20.448 5.561 -3.878 1.00 0.00 H new ATOM 217 N GLU A 104 17.513 4.372 -4.784 1.00 0.00 N ATOM 218 CA GLU A 104 16.754 3.768 -5.865 1.00 0.00 C ATOM 219 C GLU A 104 15.313 3.568 -5.406 1.00 0.00 C ATOM 220 O GLU A 104 15.017 3.657 -4.212 1.00 0.00 O ATOM 221 CB GLU A 104 17.395 2.424 -6.269 1.00 0.00 C ATOM 222 CG GLU A 104 17.614 2.369 -7.792 1.00 0.00 C ATOM 223 CD GLU A 104 16.307 2.131 -8.544 1.00 0.00 C ATOM 224 OE1 GLU A 104 15.640 3.139 -8.870 1.00 0.00 O ATOM 225 OE2 GLU A 104 15.991 0.948 -8.782 1.00 0.00 O ATOM 0 H GLU A 104 17.080 4.267 -3.866 1.00 0.00 H new ATOM 0 HA GLU A 104 16.761 4.421 -6.738 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.347 2.299 -5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 104 16.753 1.600 -5.958 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.062 3.304 -8.129 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.320 1.573 -8.029 1.00 0.00 H new ATOM 232 N THR A 105 14.429 3.306 -6.362 1.00 0.00 N ATOM 233 CA THR A 105 13.017 3.113 -6.105 1.00 0.00 C ATOM 234 C THR A 105 12.786 1.995 -5.081 1.00 0.00 C ATOM 235 O THR A 105 13.395 0.928 -5.172 1.00 0.00 O ATOM 236 CB THR A 105 12.342 2.791 -7.435 1.00 0.00 C ATOM 237 OG1 THR A 105 12.616 3.831 -8.350 1.00 0.00 O ATOM 238 CG2 THR A 105 10.836 2.675 -7.244 1.00 0.00 C ATOM 0 H THR A 105 14.681 3.222 -7.347 1.00 0.00 H new ATOM 0 HA THR A 105 12.588 4.019 -5.677 1.00 0.00 H new ATOM 0 HB THR A 105 12.725 1.844 -7.814 1.00 0.00 H new ATOM 0 HG1 THR A 105 11.780 4.130 -8.766 1.00 0.00 H new ATOM 0 HG21 THR A 105 10.365 2.445 -8.200 1.00 0.00 H new ATOM 0 HG22 THR A 105 10.620 1.879 -6.532 1.00 0.00 H new ATOM 0 HG23 THR A 105 10.444 3.618 -6.864 1.00 0.00 H new ATOM 246 N LYS A 106 11.891 2.248 -4.111 1.00 0.00 N ATOM 247 CA LYS A 106 11.540 1.273 -3.086 1.00 0.00 C ATOM 248 C LYS A 106 10.118 1.557 -2.591 1.00 0.00 C ATOM 249 O LYS A 106 9.859 2.616 -2.021 1.00 0.00 O ATOM 250 CB LYS A 106 12.546 1.352 -1.931 1.00 0.00 C ATOM 251 CG LYS A 106 12.230 0.264 -0.897 1.00 0.00 C ATOM 252 CD LYS A 106 13.074 0.484 0.359 1.00 0.00 C ATOM 253 CE LYS A 106 12.630 -0.496 1.449 1.00 0.00 C ATOM 254 NZ LYS A 106 13.243 -0.159 2.746 1.00 0.00 N ATOM 0 H LYS A 106 11.396 3.135 -4.023 1.00 0.00 H new ATOM 0 HA LYS A 106 11.575 0.266 -3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 106 13.560 1.224 -2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 106 12.502 2.336 -1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 106 11.170 0.287 -0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 106 12.436 -0.721 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 106 14.130 0.338 0.131 1.00 0.00 H new ATOM 0 HD3 LYS A 106 12.963 1.510 0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 106 11.544 -0.476 1.540 1.00 0.00 H new ATOM 0 HE3 LYS A 106 12.907 -1.511 1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 12.886 -0.807 3.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 14.277 -0.251 2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 12.999 0.819 3.001 1.00 0.00 H new ATOM 268 N THR A 107 9.201 0.606 -2.820 1.00 0.00 N ATOM 269 CA THR A 107 7.799 0.754 -2.432 1.00 0.00 C ATOM 270 C THR A 107 7.650 0.780 -0.904 1.00 0.00 C ATOM 271 O THR A 107 8.527 0.296 -0.185 1.00 0.00 O ATOM 272 CB THR A 107 6.986 -0.397 -3.046 1.00 0.00 C ATOM 273 OG1 THR A 107 5.613 -0.217 -2.760 1.00 0.00 O ATOM 274 CG2 THR A 107 7.450 -1.745 -2.483 1.00 0.00 C ATOM 0 H THR A 107 9.413 -0.281 -3.277 1.00 0.00 H new ATOM 0 HA THR A 107 7.419 1.704 -2.809 1.00 0.00 H new ATOM 0 HB THR A 107 7.141 -0.393 -4.125 1.00 0.00 H new ATOM 0 HG1 THR A 107 5.098 -0.951 -3.154 1.00 0.00 H new ATOM 0 HG21 THR A 107 6.863 -2.547 -2.930 1.00 0.00 H new ATOM 0 HG22 THR A 107 8.504 -1.893 -2.717 1.00 0.00 H new ATOM 0 HG23 THR A 107 7.313 -1.754 -1.402 1.00 0.00 H new ATOM 282 N TRP A 108 6.528 1.341 -0.410 1.00 0.00 N ATOM 283 CA TRP A 108 6.257 1.401 1.024 1.00 0.00 C ATOM 284 C TRP A 108 4.744 1.403 1.273 1.00 0.00 C ATOM 285 O TRP A 108 4.193 0.391 1.708 1.00 0.00 O ATOM 286 CB TRP A 108 6.944 2.634 1.655 1.00 0.00 C ATOM 287 CG TRP A 108 6.685 3.958 0.987 1.00 0.00 C ATOM 288 CD1 TRP A 108 7.166 4.337 -0.205 1.00 0.00 C ATOM 289 CD2 TRP A 108 5.902 5.100 1.463 1.00 0.00 C ATOM 290 NE1 TRP A 108 6.747 5.608 -0.528 1.00 0.00 N ATOM 291 CE2 TRP A 108 5.958 6.134 0.475 1.00 0.00 C ATOM 292 CE3 TRP A 108 5.151 5.377 2.629 1.00 0.00 C ATOM 293 CZ2 TRP A 108 5.309 7.360 0.634 1.00 0.00 C ATOM 294 CZ3 TRP A 108 4.488 6.613 2.789 1.00 0.00 C ATOM 295 CH2 TRP A 108 4.567 7.601 1.793 1.00 0.00 C ATOM 0 H TRP A 108 5.800 1.757 -0.991 1.00 0.00 H new ATOM 0 HA TRP A 108 6.674 0.516 1.504 1.00 0.00 H new ATOM 0 HB2 TRP A 108 6.626 2.708 2.695 1.00 0.00 H new ATOM 0 HB3 TRP A 108 8.020 2.459 1.662 1.00 0.00 H new ATOM 0 HD1 TRP A 108 7.799 3.725 -0.830 1.00 0.00 H new ATOM 0 HE1 TRP A 108 6.987 6.095 -1.391 1.00 0.00 H new ATOM 0 HE3 TRP A 108 5.084 4.632 3.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 5.380 8.117 -0.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 3.915 6.801 3.685 1.00 0.00 H new ATOM 0 HH2 TRP A 108 4.056 8.543 1.923 1.00 0.00 H new ATOM 306 N THR A 109 4.077 2.532 1.000 1.00 0.00 N ATOM 307 CA THR A 109 2.638 2.677 1.220 1.00 0.00 C ATOM 308 C THR A 109 2.261 2.185 2.627 1.00 0.00 C ATOM 309 O THR A 109 1.329 1.397 2.786 1.00 0.00 O ATOM 310 CB THR A 109 1.856 1.906 0.145 1.00 0.00 C ATOM 311 OG1 THR A 109 2.513 2.009 -1.102 1.00 0.00 O ATOM 312 CG2 THR A 109 0.450 2.501 0.023 1.00 0.00 C ATOM 0 H THR A 109 4.522 3.368 0.621 1.00 0.00 H new ATOM 0 HA THR A 109 2.375 3.732 1.145 1.00 0.00 H new ATOM 0 HB THR A 109 1.795 0.856 0.431 1.00 0.00 H new ATOM 0 HG1 THR A 109 2.244 1.262 -1.676 1.00 0.00 H new ATOM 0 HG21 THR A 109 -0.110 1.958 -0.738 1.00 0.00 H new ATOM 0 HG22 THR A 109 -0.065 2.418 0.980 1.00 0.00 H new ATOM 0 HG23 THR A 109 0.523 3.551 -0.260 1.00 0.00 H new ATOM 320 N GLY A 110 2.991 2.651 3.642 1.00 0.00 N ATOM 321 CA GLY A 110 2.736 2.262 5.019 1.00 0.00 C ATOM 322 C GLY A 110 3.891 2.710 5.908 1.00 0.00 C ATOM 323 O GLY A 110 4.862 3.278 5.416 1.00 0.00 O ATOM 0 H GLY A 110 3.768 3.303 3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 110 1.804 2.709 5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 110 2.614 1.181 5.084 1.00 0.00 H new ATOM 327 N GLN A 111 3.770 2.445 7.221 1.00 0.00 N ATOM 328 CA GLN A 111 4.785 2.811 8.215 1.00 0.00 C ATOM 329 C GLN A 111 4.930 4.335 8.307 1.00 0.00 C ATOM 330 O GLN A 111 4.420 5.074 7.465 1.00 0.00 O ATOM 331 CB GLN A 111 6.140 2.157 7.876 1.00 0.00 C ATOM 332 CG GLN A 111 6.059 0.639 8.071 1.00 0.00 C ATOM 333 CD GLN A 111 6.137 0.277 9.551 1.00 0.00 C ATOM 334 OE1 GLN A 111 7.192 0.410 10.168 1.00 0.00 O ATOM 335 NE2 GLN A 111 5.021 -0.181 10.120 1.00 0.00 N ATOM 0 H GLN A 111 2.961 1.969 7.620 1.00 0.00 H new ATOM 0 HA GLN A 111 4.459 2.440 9.186 1.00 0.00 H new ATOM 0 HB2 GLN A 111 6.414 2.384 6.846 1.00 0.00 H new ATOM 0 HB3 GLN A 111 6.922 2.572 8.513 1.00 0.00 H new ATOM 0 HG2 GLN A 111 5.127 0.263 7.649 1.00 0.00 H new ATOM 0 HG3 GLN A 111 6.872 0.155 7.530 1.00 0.00 H new ATOM 0 HE21 GLN A 111 4.168 -0.275 9.568 1.00 0.00 H new ATOM 0 HE22 GLN A 111 5.020 -0.438 11.107 1.00 0.00 H new ATOM 344 N GLY A 112 5.633 4.794 9.350 1.00 0.00 N ATOM 345 CA GLY A 112 5.880 6.214 9.574 1.00 0.00 C ATOM 346 C GLY A 112 7.373 6.468 9.799 1.00 0.00 C ATOM 347 O GLY A 112 7.798 7.624 9.884 1.00 0.00 O ATOM 0 H GLY A 112 6.044 4.187 10.059 1.00 0.00 H new ATOM 0 HA2 GLY A 112 5.532 6.790 8.716 1.00 0.00 H new ATOM 0 HA3 GLY A 112 5.312 6.556 10.439 1.00 0.00 H new ATOM 351 N ARG A 113 8.167 5.384 9.897 1.00 0.00 N ATOM 352 CA ARG A 113 9.603 5.478 10.120 1.00 0.00 C ATOM 353 C ARG A 113 10.308 5.831 8.810 1.00 0.00 C ATOM 354 O ARG A 113 11.130 5.062 8.314 1.00 0.00 O ATOM 355 CB ARG A 113 10.119 4.140 10.671 1.00 0.00 C ATOM 356 CG ARG A 113 9.498 3.866 12.047 1.00 0.00 C ATOM 357 CD ARG A 113 10.033 2.540 12.600 1.00 0.00 C ATOM 358 NE ARG A 113 9.481 1.396 11.859 1.00 0.00 N ATOM 359 CZ ARG A 113 9.905 0.132 12.037 1.00 0.00 C ATOM 360 NH1 ARG A 113 10.884 -0.136 12.911 1.00 0.00 N ATOM 361 NH2 ARG A 113 9.345 -0.860 11.336 1.00 0.00 N ATOM 0 H ARG A 113 7.822 4.427 9.823 1.00 0.00 H new ATOM 0 HA ARG A 113 9.814 6.263 10.846 1.00 0.00 H new ATOM 0 HB2 ARG A 113 9.869 3.333 9.983 1.00 0.00 H new ATOM 0 HB3 ARG A 113 11.206 4.165 10.752 1.00 0.00 H new ATOM 0 HG2 ARG A 113 9.736 4.679 12.733 1.00 0.00 H new ATOM 0 HG3 ARG A 113 8.412 3.825 11.965 1.00 0.00 H new ATOM 0 HD2 ARG A 113 11.121 2.528 12.536 1.00 0.00 H new ATOM 0 HD3 ARG A 113 9.775 2.452 13.655 1.00 0.00 H new ATOM 0 HE ARG A 113 8.742 1.569 11.178 1.00 0.00 H new ATOM 0 HH11 ARG A 113 11.312 0.620 13.445 1.00 0.00 H new ATOM 0 HH12 ARG A 113 11.202 -1.096 13.042 1.00 0.00 H new ATOM 0 HH21 ARG A 113 8.600 -0.656 10.670 1.00 0.00 H new ATOM 0 HH22 ARG A 113 9.663 -1.820 11.467 1.00 0.00 H new ATOM 375 N THR A 114 9.980 6.999 8.254 1.00 0.00 N ATOM 376 CA THR A 114 10.573 7.469 7.013 1.00 0.00 C ATOM 377 C THR A 114 10.557 9.002 7.010 1.00 0.00 C ATOM 378 O THR A 114 9.671 9.613 6.413 1.00 0.00 O ATOM 379 CB THR A 114 9.785 6.896 5.823 1.00 0.00 C ATOM 380 OG1 THR A 114 9.604 5.507 5.994 1.00 0.00 O ATOM 381 CG2 THR A 114 10.551 7.146 4.522 1.00 0.00 C ATOM 0 H THR A 114 9.296 7.641 8.655 1.00 0.00 H new ATOM 0 HA THR A 114 11.606 7.132 6.926 1.00 0.00 H new ATOM 0 HB THR A 114 8.814 7.388 5.774 1.00 0.00 H new ATOM 0 HG1 THR A 114 9.100 5.147 5.234 1.00 0.00 H new ATOM 0 HG21 THR A 114 9.987 6.738 3.683 1.00 0.00 H new ATOM 0 HG22 THR A 114 10.687 8.218 4.380 1.00 0.00 H new ATOM 0 HG23 THR A 114 11.526 6.661 4.575 1.00 0.00 H new ATOM 389 N PRO A 115 11.532 9.634 7.690 1.00 0.00 N ATOM 390 CA PRO A 115 11.621 11.078 7.771 1.00 0.00 C ATOM 391 C PRO A 115 12.035 11.663 6.424 1.00 0.00 C ATOM 392 O PRO A 115 11.347 12.527 5.878 1.00 0.00 O ATOM 393 CB PRO A 115 12.671 11.365 8.849 1.00 0.00 C ATOM 394 CG PRO A 115 13.361 10.030 9.161 1.00 0.00 C ATOM 395 CD PRO A 115 12.579 8.945 8.418 1.00 0.00 C ATOM 0 HA PRO A 115 10.663 11.534 8.022 1.00 0.00 H new ATOM 0 HB2 PRO A 115 13.394 12.101 8.498 1.00 0.00 H new ATOM 0 HB3 PRO A 115 12.204 11.777 9.743 1.00 0.00 H new ATOM 0 HG2 PRO A 115 14.402 10.047 8.837 1.00 0.00 H new ATOM 0 HG3 PRO A 115 13.365 9.838 10.234 1.00 0.00 H new ATOM 0 HD2 PRO A 115 13.228 8.393 7.738 1.00 0.00 H new ATOM 0 HD3 PRO A 115 12.158 8.221 9.115 1.00 0.00 H new ATOM 403 N ALA A 116 13.169 11.196 5.898 1.00 0.00 N ATOM 404 CA ALA A 116 13.696 11.682 4.637 1.00 0.00 C ATOM 405 C ALA A 116 12.737 11.362 3.493 1.00 0.00 C ATOM 406 O ALA A 116 12.043 10.351 3.527 1.00 0.00 O ATOM 407 CB ALA A 116 15.062 11.040 4.386 1.00 0.00 C ATOM 0 H ALA A 116 13.740 10.474 6.337 1.00 0.00 H new ATOM 0 HA ALA A 116 13.807 12.765 4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 116 15.465 11.400 3.440 1.00 0.00 H new ATOM 0 HB2 ALA A 116 15.743 11.305 5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 116 14.953 9.956 4.345 1.00 0.00 H new ATOM 413 N VAL A 117 12.720 12.241 2.477 1.00 0.00 N ATOM 414 CA VAL A 117 11.911 12.082 1.264 1.00 0.00 C ATOM 415 C VAL A 117 10.409 12.324 1.517 1.00 0.00 C ATOM 416 O VAL A 117 9.703 12.713 0.590 1.00 0.00 O ATOM 417 CB VAL A 117 12.190 10.703 0.612 1.00 0.00 C ATOM 418 CG1 VAL A 117 10.977 9.773 0.721 1.00 0.00 C ATOM 419 CG2 VAL A 117 12.525 10.906 -0.869 1.00 0.00 C ATOM 0 H VAL A 117 13.278 13.095 2.479 1.00 0.00 H new ATOM 0 HA VAL A 117 12.211 12.855 0.557 1.00 0.00 H new ATOM 0 HB VAL A 117 13.025 10.243 1.139 1.00 0.00 H new ATOM 0 HG11 VAL A 117 11.209 8.816 0.253 1.00 0.00 H new ATOM 0 HG12 VAL A 117 10.734 9.614 1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 117 10.124 10.226 0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 117 12.722 9.940 -1.333 1.00 0.00 H new ATOM 0 HG22 VAL A 117 11.683 11.384 -1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 117 13.408 11.539 -0.959 1.00 0.00 H new ATOM 429 N ILE A 118 9.913 12.111 2.748 1.00 0.00 N ATOM 430 CA ILE A 118 8.503 12.352 3.055 1.00 0.00 C ATOM 431 C ILE A 118 8.362 13.661 3.824 1.00 0.00 C ATOM 432 O ILE A 118 7.725 14.599 3.349 1.00 0.00 O ATOM 433 CB ILE A 118 7.921 11.187 3.878 1.00 0.00 C ATOM 434 CG1 ILE A 118 8.135 9.861 3.130 1.00 0.00 C ATOM 435 CG2 ILE A 118 6.420 11.425 4.102 1.00 0.00 C ATOM 436 CD1 ILE A 118 7.257 8.762 3.731 1.00 0.00 C ATOM 0 H ILE A 118 10.466 11.775 3.536 1.00 0.00 H new ATOM 0 HA ILE A 118 7.946 12.422 2.120 1.00 0.00 H new ATOM 0 HB ILE A 118 8.428 11.133 4.842 1.00 0.00 H new ATOM 0 HG12 ILE A 118 7.896 9.989 2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 118 9.184 9.569 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 118 6.004 10.603 4.684 1.00 0.00 H new ATOM 0 HG22 ILE A 118 6.277 12.361 4.642 1.00 0.00 H new ATOM 0 HG23 ILE A 118 5.913 11.481 3.139 1.00 0.00 H new ATOM 0 HD11 ILE A 118 7.420 7.830 3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 118 7.516 8.623 4.781 1.00 0.00 H new ATOM 0 HD13 ILE A 118 6.209 9.049 3.651 1.00 0.00 H new ATOM 448 N LYS A 119 8.946 13.712 5.025 1.00 0.00 N ATOM 449 CA LYS A 119 8.833 14.868 5.894 1.00 0.00 C ATOM 450 C LYS A 119 9.806 15.963 5.462 1.00 0.00 C ATOM 451 O LYS A 119 9.440 17.136 5.427 1.00 0.00 O ATOM 452 CB LYS A 119 9.093 14.434 7.345 1.00 0.00 C ATOM 453 CG LYS A 119 8.214 13.221 7.687 1.00 0.00 C ATOM 454 CD LYS A 119 8.307 12.915 9.187 1.00 0.00 C ATOM 455 CE LYS A 119 7.517 11.639 9.512 1.00 0.00 C ATOM 456 NZ LYS A 119 8.176 10.436 8.965 1.00 0.00 N ATOM 0 H LYS A 119 9.506 12.953 5.413 1.00 0.00 H new ATOM 0 HA LYS A 119 7.827 15.280 5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 119 10.145 14.182 7.476 1.00 0.00 H new ATOM 0 HB3 LYS A 119 8.875 15.257 8.026 1.00 0.00 H new ATOM 0 HG2 LYS A 119 7.179 13.422 7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 119 8.535 12.354 7.110 1.00 0.00 H new ATOM 0 HD2 LYS A 119 9.350 12.791 9.477 1.00 0.00 H new ATOM 0 HD3 LYS A 119 7.914 13.753 9.763 1.00 0.00 H new ATOM 0 HE2 LYS A 119 7.415 11.539 10.593 1.00 0.00 H new ATOM 0 HE3 LYS A 119 6.510 11.720 9.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 7.758 9.586 9.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 8.042 10.405 7.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 9.193 10.469 9.181 1.00 0.00 H new ATOM 470 N LYS A 120 11.051 15.586 5.134 1.00 0.00 N ATOM 471 CA LYS A 120 12.056 16.558 4.723 1.00 0.00 C ATOM 472 C LYS A 120 11.685 17.170 3.376 1.00 0.00 C ATOM 473 O LYS A 120 11.904 18.353 3.168 1.00 0.00 O ATOM 474 CB LYS A 120 13.435 15.887 4.630 1.00 0.00 C ATOM 475 CG LYS A 120 14.124 15.834 6.009 1.00 0.00 C ATOM 476 CD LYS A 120 14.330 17.243 6.618 1.00 0.00 C ATOM 477 CE LYS A 120 14.832 18.256 5.572 1.00 0.00 C ATOM 478 NZ LYS A 120 16.100 17.822 4.955 1.00 0.00 N ATOM 0 H LYS A 120 11.377 14.620 5.147 1.00 0.00 H new ATOM 0 HA LYS A 120 12.096 17.351 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 120 13.325 14.876 4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 120 14.063 16.436 3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 120 13.523 15.231 6.690 1.00 0.00 H new ATOM 0 HG3 LYS A 120 15.090 15.338 5.911 1.00 0.00 H new ATOM 0 HD2 LYS A 120 13.390 17.596 7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 120 15.046 17.183 7.437 1.00 0.00 H new ATOM 0 HE2 LYS A 120 14.076 18.384 4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 120 14.972 19.228 6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 16.380 18.503 4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 16.841 17.773 5.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 15.974 16.883 4.526 1.00 0.00 H new ATOM 492 N ALA A 121 11.134 16.362 2.462 1.00 0.00 N ATOM 493 CA ALA A 121 10.774 16.833 1.129 1.00 0.00 C ATOM 494 C ALA A 121 9.906 18.087 1.207 1.00 0.00 C ATOM 495 O ALA A 121 10.121 19.027 0.450 1.00 0.00 O ATOM 496 CB ALA A 121 10.046 15.727 0.378 1.00 0.00 C ATOM 0 H ALA A 121 10.929 15.376 2.627 1.00 0.00 H new ATOM 0 HA ALA A 121 11.686 17.093 0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 121 9.777 16.079 -0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 121 10.697 14.857 0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 121 9.142 15.452 0.922 1.00 0.00 H new ATOM 502 N MET A 122 8.923 18.102 2.116 1.00 0.00 N ATOM 503 CA MET A 122 8.031 19.244 2.270 1.00 0.00 C ATOM 504 C MET A 122 8.845 20.530 2.450 1.00 0.00 C ATOM 505 O MET A 122 8.564 21.541 1.806 1.00 0.00 O ATOM 506 CB MET A 122 7.111 19.006 3.472 1.00 0.00 C ATOM 507 CG MET A 122 6.068 20.123 3.561 1.00 0.00 C ATOM 508 SD MET A 122 4.849 19.879 4.877 1.00 0.00 S ATOM 509 CE MET A 122 3.863 21.377 4.634 1.00 0.00 C ATOM 0 H MET A 122 8.730 17.331 2.755 1.00 0.00 H new ATOM 0 HA MET A 122 7.420 19.356 1.374 1.00 0.00 H new ATOM 0 HB2 MET A 122 6.615 18.040 3.375 1.00 0.00 H new ATOM 0 HB3 MET A 122 7.699 18.972 4.389 1.00 0.00 H new ATOM 0 HG2 MET A 122 6.579 21.072 3.723 1.00 0.00 H new ATOM 0 HG3 MET A 122 5.548 20.199 2.606 1.00 0.00 H new ATOM 0 HE1 MET A 122 3.054 21.402 5.364 1.00 0.00 H new ATOM 0 HE2 MET A 122 4.496 22.255 4.764 1.00 0.00 H new ATOM 0 HE3 MET A 122 3.444 21.378 3.628 1.00 0.00 H new ATOM 519 N ASP A 123 9.851 20.485 3.328 1.00 0.00 N ATOM 520 CA ASP A 123 10.701 21.633 3.606 1.00 0.00 C ATOM 521 C ASP A 123 11.660 21.886 2.438 1.00 0.00 C ATOM 522 O ASP A 123 11.901 23.031 2.065 1.00 0.00 O ATOM 523 CB ASP A 123 11.478 21.365 4.900 1.00 0.00 C ATOM 524 CG ASP A 123 12.489 22.470 5.177 1.00 0.00 C ATOM 525 OD1 ASP A 123 12.035 23.617 5.379 1.00 0.00 O ATOM 526 OD2 ASP A 123 13.696 22.144 5.184 1.00 0.00 O ATOM 0 H ASP A 123 10.094 19.651 3.862 1.00 0.00 H new ATOM 0 HA ASP A 123 10.088 22.526 3.728 1.00 0.00 H new ATOM 0 HB2 ASP A 123 10.782 21.288 5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 123 11.994 20.408 4.826 1.00 0.00 H new ATOM 531 N GLU A 124 12.206 20.807 1.866 1.00 0.00 N ATOM 532 CA GLU A 124 13.167 20.893 0.772 1.00 0.00 C ATOM 533 C GLU A 124 12.450 21.052 -0.578 1.00 0.00 C ATOM 534 O GLU A 124 13.003 20.665 -1.606 1.00 0.00 O ATOM 535 CB GLU A 124 14.026 19.616 0.763 1.00 0.00 C ATOM 536 CG GLU A 124 14.716 19.407 2.126 1.00 0.00 C ATOM 537 CD GLU A 124 16.118 20.004 2.152 1.00 0.00 C ATOM 538 OE1 GLU A 124 16.346 20.976 1.402 1.00 0.00 O ATOM 539 OE2 GLU A 124 16.940 19.468 2.932 1.00 0.00 O ATOM 0 H GLU A 124 11.991 19.852 2.152 1.00 0.00 H new ATOM 0 HA GLU A 124 13.799 21.768 0.922 1.00 0.00 H new ATOM 0 HB2 GLU A 124 13.400 18.754 0.532 1.00 0.00 H new ATOM 0 HB3 GLU A 124 14.778 19.684 -0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 124 14.113 19.863 2.912 1.00 0.00 H new ATOM 0 HG3 GLU A 124 14.772 18.341 2.345 1.00 0.00 H new ATOM 546 N GLN A 125 11.223 21.623 -0.566 1.00 0.00 N ATOM 547 CA GLN A 125 10.410 21.831 -1.774 1.00 0.00 C ATOM 548 C GLN A 125 10.604 20.684 -2.779 1.00 0.00 C ATOM 549 O GLN A 125 10.909 20.914 -3.950 1.00 0.00 O ATOM 550 CB GLN A 125 10.728 23.204 -2.399 1.00 0.00 C ATOM 551 CG GLN A 125 12.235 23.371 -2.649 1.00 0.00 C ATOM 552 CD GLN A 125 12.518 24.665 -3.401 1.00 0.00 C ATOM 553 OE1 GLN A 125 12.858 24.640 -4.581 1.00 0.00 O ATOM 554 NE2 GLN A 125 12.376 25.801 -2.717 1.00 0.00 N ATOM 0 H GLN A 125 10.773 21.952 0.288 1.00 0.00 H new ATOM 0 HA GLN A 125 9.357 21.827 -1.491 1.00 0.00 H new ATOM 0 HB2 GLN A 125 10.188 23.311 -3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 125 10.377 23.996 -1.738 1.00 0.00 H new ATOM 0 HG2 GLN A 125 12.768 23.374 -1.698 1.00 0.00 H new ATOM 0 HG3 GLN A 125 12.609 22.523 -3.222 1.00 0.00 H new ATOM 0 HE21 GLN A 125 12.092 25.775 -1.738 1.00 0.00 H new ATOM 0 HE22 GLN A 125 12.552 26.696 -3.173 1.00 0.00 H new ATOM 563 N GLY A 126 10.425 19.444 -2.307 1.00 0.00 N ATOM 564 CA GLY A 126 10.600 18.258 -3.132 1.00 0.00 C ATOM 565 C GLY A 126 9.375 18.021 -4.010 1.00 0.00 C ATOM 566 O GLY A 126 8.694 17.009 -3.859 1.00 0.00 O ATOM 0 H GLY A 126 10.156 19.242 -1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 126 11.485 18.373 -3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 126 10.770 17.389 -2.496 1.00 0.00 H new ATOM 570 N LYS A 127 9.110 18.958 -4.931 1.00 0.00 N ATOM 571 CA LYS A 127 7.992 18.861 -5.865 1.00 0.00 C ATOM 572 C LYS A 127 6.678 18.607 -5.109 1.00 0.00 C ATOM 573 O LYS A 127 6.184 19.500 -4.425 1.00 0.00 O ATOM 574 CB LYS A 127 8.284 17.762 -6.900 1.00 0.00 C ATOM 575 CG LYS A 127 9.454 18.198 -7.793 1.00 0.00 C ATOM 576 CD LYS A 127 9.917 17.023 -8.661 1.00 0.00 C ATOM 577 CE LYS A 127 10.929 16.172 -7.887 1.00 0.00 C ATOM 578 NZ LYS A 127 11.295 14.963 -8.647 1.00 0.00 N ATOM 0 H LYS A 127 9.669 19.804 -5.045 1.00 0.00 H new ATOM 0 HA LYS A 127 7.875 19.805 -6.397 1.00 0.00 H new ATOM 0 HB2 LYS A 127 8.527 16.827 -6.395 1.00 0.00 H new ATOM 0 HB3 LYS A 127 7.399 17.575 -7.508 1.00 0.00 H new ATOM 0 HG2 LYS A 127 9.148 19.030 -8.427 1.00 0.00 H new ATOM 0 HG3 LYS A 127 10.280 18.553 -7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 127 9.061 16.413 -8.950 1.00 0.00 H new ATOM 0 HD3 LYS A 127 10.369 17.394 -9.581 1.00 0.00 H new ATOM 0 HE2 LYS A 127 11.823 16.761 -7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 127 10.507 15.886 -6.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 11.755 14.280 -8.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 10.438 14.536 -9.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 11.950 15.219 -9.413 1.00 0.00 H new ATOM 592 N SER A 128 6.116 17.392 -5.239 1.00 0.00 N ATOM 593 CA SER A 128 4.857 17.044 -4.591 1.00 0.00 C ATOM 594 C SER A 128 4.920 15.612 -4.067 1.00 0.00 C ATOM 595 O SER A 128 5.824 14.859 -4.415 1.00 0.00 O ATOM 596 CB SER A 128 3.712 17.191 -5.600 1.00 0.00 C ATOM 597 OG SER A 128 3.680 18.514 -6.094 1.00 0.00 O ATOM 0 H SER A 128 6.523 16.637 -5.792 1.00 0.00 H new ATOM 0 HA SER A 128 4.682 17.714 -3.749 1.00 0.00 H new ATOM 0 HB2 SER A 128 3.847 16.489 -6.423 1.00 0.00 H new ATOM 0 HB3 SER A 128 2.762 16.947 -5.125 1.00 0.00 H new ATOM 0 HG SER A 128 2.948 18.604 -6.740 1.00 0.00 H new ATOM 603 N LEU A 129 3.944 15.242 -3.231 1.00 0.00 N ATOM 604 CA LEU A 129 3.874 13.904 -2.658 1.00 0.00 C ATOM 605 C LEU A 129 3.702 12.857 -3.766 1.00 0.00 C ATOM 606 O LEU A 129 4.116 11.710 -3.604 1.00 0.00 O ATOM 607 CB LEU A 129 2.700 13.845 -1.668 1.00 0.00 C ATOM 608 CG LEU A 129 3.212 13.995 -0.230 1.00 0.00 C ATOM 609 CD1 LEU A 129 3.798 15.397 -0.022 1.00 0.00 C ATOM 610 CD2 LEU A 129 2.054 13.781 0.747 1.00 0.00 C ATOM 0 H LEU A 129 3.188 15.860 -2.937 1.00 0.00 H new ATOM 0 HA LEU A 129 4.802 13.683 -2.130 1.00 0.00 H new ATOM 0 HB2 LEU A 129 1.986 14.637 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 129 2.171 12.898 -1.776 1.00 0.00 H new ATOM 0 HG LEU A 129 3.990 13.253 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 129 4.158 15.492 1.002 1.00 0.00 H new ATOM 0 HD12 LEU A 129 4.626 15.552 -0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 129 3.027 16.145 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 129 2.416 13.887 1.770 1.00 0.00 H new ATOM 0 HD22 LEU A 129 1.277 14.522 0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 129 1.642 12.781 0.610 1.00 0.00 H new ATOM 622 N ASP A 130 3.089 13.257 -4.887 1.00 0.00 N ATOM 623 CA ASP A 130 2.848 12.366 -6.015 1.00 0.00 C ATOM 624 C ASP A 130 4.149 12.044 -6.750 1.00 0.00 C ATOM 625 O ASP A 130 4.219 11.050 -7.469 1.00 0.00 O ATOM 626 CB ASP A 130 1.852 13.032 -6.974 1.00 0.00 C ATOM 627 CG ASP A 130 0.684 13.654 -6.216 1.00 0.00 C ATOM 628 OD1 ASP A 130 0.884 14.774 -5.690 1.00 0.00 O ATOM 629 OD2 ASP A 130 -0.379 13.002 -6.174 1.00 0.00 O ATOM 0 H ASP A 130 2.749 14.208 -5.032 1.00 0.00 H new ATOM 0 HA ASP A 130 2.435 11.429 -5.642 1.00 0.00 H new ATOM 0 HB2 ASP A 130 2.362 13.801 -7.555 1.00 0.00 H new ATOM 0 HB3 ASP A 130 1.477 12.293 -7.682 1.00 0.00 H new ATOM 634 N ASP A 131 5.181 12.882 -6.575 1.00 0.00 N ATOM 635 CA ASP A 131 6.462 12.680 -7.239 1.00 0.00 C ATOM 636 C ASP A 131 7.045 11.318 -6.869 1.00 0.00 C ATOM 637 O ASP A 131 7.681 10.669 -7.698 1.00 0.00 O ATOM 638 CB ASP A 131 7.425 13.796 -6.835 1.00 0.00 C ATOM 639 CG ASP A 131 8.772 13.622 -7.517 1.00 0.00 C ATOM 640 OD1 ASP A 131 8.819 13.829 -8.749 1.00 0.00 O ATOM 641 OD2 ASP A 131 9.738 13.289 -6.797 1.00 0.00 O ATOM 0 H ASP A 131 5.146 13.707 -5.976 1.00 0.00 H new ATOM 0 HA ASP A 131 6.313 12.706 -8.318 1.00 0.00 H new ATOM 0 HB2 ASP A 131 7.000 14.763 -7.102 1.00 0.00 H new ATOM 0 HB3 ASP A 131 7.557 13.794 -5.753 1.00 0.00 H new ATOM 646 N PHE A 132 6.830 10.889 -5.621 1.00 0.00 N ATOM 647 CA PHE A 132 7.360 9.623 -5.132 1.00 0.00 C ATOM 648 C PHE A 132 6.454 8.464 -5.584 1.00 0.00 C ATOM 649 O PHE A 132 6.054 7.625 -4.779 1.00 0.00 O ATOM 650 CB PHE A 132 7.495 9.684 -3.600 1.00 0.00 C ATOM 651 CG PHE A 132 7.763 11.078 -3.061 1.00 0.00 C ATOM 652 CD1 PHE A 132 8.755 11.888 -3.649 1.00 0.00 C ATOM 653 CD2 PHE A 132 7.018 11.566 -1.972 1.00 0.00 C ATOM 654 CE1 PHE A 132 8.990 13.181 -3.157 1.00 0.00 C ATOM 655 CE2 PHE A 132 7.257 12.860 -1.479 1.00 0.00 C ATOM 656 CZ PHE A 132 8.239 13.667 -2.074 1.00 0.00 C ATOM 0 H PHE A 132 6.288 11.408 -4.931 1.00 0.00 H new ATOM 0 HA PHE A 132 8.350 9.445 -5.551 1.00 0.00 H new ATOM 0 HB2 PHE A 132 6.580 9.300 -3.149 1.00 0.00 H new ATOM 0 HB3 PHE A 132 8.305 9.023 -3.290 1.00 0.00 H new ATOM 0 HD1 PHE A 132 9.335 11.513 -4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 132 6.262 10.946 -1.514 1.00 0.00 H new ATOM 0 HE1 PHE A 132 9.748 13.802 -3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 132 6.685 13.233 -0.642 1.00 0.00 H new ATOM 0 HZ PHE A 132 8.418 14.664 -1.698 1.00 0.00 H new ATOM 666 N LEU A 133 6.142 8.421 -6.885 1.00 0.00 N ATOM 667 CA LEU A 133 5.316 7.370 -7.460 1.00 0.00 C ATOM 668 C LEU A 133 5.906 6.954 -8.811 1.00 0.00 C ATOM 669 O LEU A 133 5.197 6.891 -9.814 1.00 0.00 O ATOM 670 CB LEU A 133 3.875 7.892 -7.608 1.00 0.00 C ATOM 671 CG LEU A 133 2.885 6.724 -7.739 1.00 0.00 C ATOM 672 CD1 LEU A 133 2.711 6.030 -6.386 1.00 0.00 C ATOM 673 CD2 LEU A 133 1.529 7.258 -8.202 1.00 0.00 C ATOM 0 H LEU A 133 6.458 9.116 -7.562 1.00 0.00 H new ATOM 0 HA LEU A 133 5.297 6.493 -6.813 1.00 0.00 H new ATOM 0 HB2 LEU A 133 3.613 8.502 -6.743 1.00 0.00 H new ATOM 0 HB3 LEU A 133 3.804 8.535 -8.485 1.00 0.00 H new ATOM 0 HG LEU A 133 3.273 6.010 -8.465 1.00 0.00 H new ATOM 0 HD11 LEU A 133 2.008 5.204 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 133 3.674 5.647 -6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 133 2.328 6.744 -5.657 1.00 0.00 H new ATOM 0 HD21 LEU A 133 0.825 6.431 -8.296 1.00 0.00 H new ATOM 0 HD22 LEU A 133 1.152 7.975 -7.473 1.00 0.00 H new ATOM 0 HD23 LEU A 133 1.642 7.749 -9.168 1.00 0.00 H new ATOM 685 N ILE A 134 7.218 6.674 -8.827 1.00 0.00 N ATOM 686 CA ILE A 134 7.919 6.278 -10.043 1.00 0.00 C ATOM 687 C ILE A 134 8.061 4.757 -10.091 1.00 0.00 C ATOM 688 O ILE A 134 8.255 4.118 -9.060 1.00 0.00 O ATOM 689 CB ILE A 134 9.304 6.958 -10.113 1.00 0.00 C ATOM 690 CG1 ILE A 134 10.065 6.823 -8.767 1.00 0.00 C ATOM 691 CG2 ILE A 134 9.133 8.433 -10.506 1.00 0.00 C ATOM 692 CD1 ILE A 134 9.884 8.065 -7.879 1.00 0.00 C ATOM 0 H ILE A 134 7.813 6.717 -8.000 1.00 0.00 H new ATOM 0 HA ILE A 134 7.338 6.601 -10.907 1.00 0.00 H new ATOM 0 HB ILE A 134 9.903 6.457 -10.873 1.00 0.00 H new ATOM 0 HG12 ILE A 134 9.708 5.941 -8.235 1.00 0.00 H new ATOM 0 HG13 ILE A 134 11.126 6.669 -8.964 1.00 0.00 H new ATOM 0 HG21 ILE A 134 10.111 8.912 -10.555 1.00 0.00 H new ATOM 0 HG22 ILE A 134 8.649 8.496 -11.480 1.00 0.00 H new ATOM 0 HG23 ILE A 134 8.518 8.939 -9.762 1.00 0.00 H new ATOM 0 HD11 ILE A 134 10.433 7.929 -6.947 1.00 0.00 H new ATOM 0 HD12 ILE A 134 10.265 8.943 -8.400 1.00 0.00 H new ATOM 0 HD13 ILE A 134 8.825 8.204 -7.660 1.00 0.00 H new ATOM 704 N LYS A 135 7.962 4.187 -11.308 1.00 0.00 N ATOM 705 CA LYS A 135 8.077 2.747 -11.538 1.00 0.00 C ATOM 706 C LYS A 135 7.067 1.977 -10.673 1.00 0.00 C ATOM 707 O LYS A 135 5.924 1.777 -11.092 1.00 0.00 O ATOM 708 CB LYS A 135 9.520 2.284 -11.272 1.00 0.00 C ATOM 709 CG LYS A 135 10.446 2.799 -12.383 1.00 0.00 C ATOM 710 CD LYS A 135 11.848 2.184 -12.236 1.00 0.00 C ATOM 711 CE LYS A 135 12.489 2.648 -10.923 1.00 0.00 C ATOM 712 NZ LYS A 135 13.915 2.270 -10.846 1.00 0.00 N ATOM 0 H LYS A 135 7.799 4.723 -12.160 1.00 0.00 H new ATOM 0 HA LYS A 135 7.841 2.534 -12.581 1.00 0.00 H new ATOM 0 HB2 LYS A 135 9.858 2.654 -10.304 1.00 0.00 H new ATOM 0 HB3 LYS A 135 9.560 1.196 -11.228 1.00 0.00 H new ATOM 0 HG2 LYS A 135 10.031 2.546 -13.359 1.00 0.00 H new ATOM 0 HG3 LYS A 135 10.511 3.886 -12.337 1.00 0.00 H new ATOM 0 HD2 LYS A 135 11.781 1.096 -12.253 1.00 0.00 H new ATOM 0 HD3 LYS A 135 12.473 2.478 -13.079 1.00 0.00 H new ATOM 0 HE2 LYS A 135 12.394 3.730 -10.835 1.00 0.00 H new ATOM 0 HE3 LYS A 135 11.951 2.211 -10.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 14.391 2.855 -10.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 13.995 1.267 -10.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 14.365 2.422 -11.771 1.00 0.00 H new ATOM 726 N GLN A 136 7.485 1.537 -9.476 1.00 0.00 N ATOM 727 CA GLN A 136 6.625 0.772 -8.586 1.00 0.00 C ATOM 728 C GLN A 136 7.056 0.998 -7.134 1.00 0.00 C ATOM 729 O GLN A 136 8.247 1.322 -6.939 1.00 0.00 O ATOM 730 CB GLN A 136 6.717 -0.715 -8.967 1.00 0.00 C ATOM 731 CG GLN A 136 5.566 -1.506 -8.327 1.00 0.00 C ATOM 732 CD GLN A 136 6.089 -2.523 -7.320 1.00 0.00 C ATOM 733 OE1 GLN A 136 6.163 -3.713 -7.616 1.00 0.00 O ATOM 734 NE2 GLN A 136 6.451 -2.055 -6.130 1.00 0.00 N ATOM 735 OXT GLN A 136 6.236 0.684 -6.245 1.00 0.00 O ATOM 0 H GLN A 136 8.422 1.704 -9.108 1.00 0.00 H new ATOM 0 HA GLN A 136 5.590 1.098 -8.685 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.681 -0.822 -10.051 1.00 0.00 H new ATOM 0 HB3 GLN A 136 7.673 -1.122 -8.638 1.00 0.00 H new ATOM 0 HG2 GLN A 136 4.881 -0.819 -7.831 1.00 0.00 H new ATOM 0 HG3 GLN A 136 4.998 -2.018 -9.103 1.00 0.00 H new ATOM 0 HE21 GLN A 136 6.372 -1.058 -5.928 1.00 0.00 H new ATOM 0 HE22 GLN A 136 6.808 -2.693 -5.418 1.00 0.00 H new TER 744 GLN A 136