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 125 GLN : amide:sc= 0.325 K(o=2.1,f=-5.1) USER MOD Set 1.2: A 127 LYS NZ :NH3+ 155:sc= 1.75 (180deg=1.16) USER MOD Set 2.1: A 109 THR OG1 : rot -127:sc= 0.085 USER MOD Set 2.2: A 114 THR OG1 : rot 180:sc= 0.0872 USER MOD Single : A 91 GLN : amide:sc= 0.294 K(o=0.29,f=-5.9!) USER MOD Single : A 95 LYS NZ :NH3+ 169:sc= 1.21 (180deg=0.867) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0.598 USER MOD Single : A 102 ASN : amide:sc= -1.32 X(o=-1.3,f=-1.4) USER MOD Single : A 105 THR OG1 : rot 57:sc= 0.38 USER MOD Single : A 106 LYS NZ :NH3+ 135:sc= 0.829 (180deg=-1.34!) USER MOD Single : A 107 THR OG1 : rot 180:sc= 0 USER MOD Single : A 111 GLN : amide:sc= 0.898 K(o=0.9,f=-6.7!) USER MOD Single : A 119 LYS NZ :NH3+ -177:sc= 1.79 (180deg=1.73) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 122 MET CE :methyl 160:sc= -0.0253 (180deg=-0.334) USER MOD Single : A 128 SER OG : rot 160:sc= 0.00926 USER MOD Single : A 135 LYS NZ :NH3+ 161:sc=-0.00539 (180deg=-0.203) USER MOD Single : A 136 GLN : amide:sc= 1.11 K(o=1.1,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -3.522 -7.679 4.464 1.00 0.00 N ATOM 2 CA ALA A 90 -3.353 -6.216 4.401 1.00 0.00 C ATOM 3 C ALA A 90 -2.289 -5.855 3.368 1.00 0.00 C ATOM 4 O ALA A 90 -1.502 -6.711 2.965 1.00 0.00 O ATOM 5 CB ALA A 90 -2.966 -5.667 5.775 1.00 0.00 C ATOM 0 HA ALA A 90 -4.300 -5.766 4.102 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -2.844 -4.586 5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -3.749 -5.904 6.495 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -2.028 -6.120 6.097 1.00 0.00 H new ATOM 13 N GLN A 91 -2.269 -4.587 2.941 1.00 0.00 N ATOM 14 CA GLN A 91 -1.308 -4.110 1.961 1.00 0.00 C ATOM 15 C GLN A 91 -1.150 -2.599 2.111 1.00 0.00 C ATOM 16 O GLN A 91 -2.085 -1.920 2.532 1.00 0.00 O ATOM 17 CB GLN A 91 -1.797 -4.484 0.549 1.00 0.00 C ATOM 18 CG GLN A 91 -0.782 -4.046 -0.518 1.00 0.00 C ATOM 19 CD GLN A 91 0.603 -4.625 -0.241 1.00 0.00 C ATOM 20 OE1 GLN A 91 1.536 -3.888 0.073 1.00 0.00 O ATOM 21 NE2 GLN A 91 0.736 -5.946 -0.357 1.00 0.00 N ATOM 0 H GLN A 91 -2.919 -3.872 3.268 1.00 0.00 H new ATOM 0 HA GLN A 91 -0.335 -4.575 2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -1.953 -5.561 0.488 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -2.760 -4.011 0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -1.123 -4.370 -1.501 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -0.725 -2.958 -0.543 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -0.066 -6.518 -0.620 1.00 0.00 H new ATOM 0 HE22 GLN A 91 1.640 -6.385 -0.183 1.00 0.00 H new ATOM 30 N ARG A 92 0.037 -2.079 1.772 1.00 0.00 N ATOM 31 CA ARG A 92 0.327 -0.656 1.872 1.00 0.00 C ATOM 32 C ARG A 92 -0.687 0.143 1.038 1.00 0.00 C ATOM 33 O ARG A 92 -0.722 -0.011 -0.183 1.00 0.00 O ATOM 34 CB ARG A 92 1.746 -0.404 1.356 1.00 0.00 C ATOM 35 CG ARG A 92 2.771 -0.915 2.372 1.00 0.00 C ATOM 36 CD ARG A 92 4.110 -1.151 1.671 1.00 0.00 C ATOM 37 NE ARG A 92 4.111 -2.435 0.955 1.00 0.00 N ATOM 38 CZ ARG A 92 4.376 -3.614 1.553 1.00 0.00 C ATOM 39 NH1 ARG A 92 4.636 -3.664 2.868 1.00 0.00 N ATOM 40 NH2 ARG A 92 4.374 -4.742 0.830 1.00 0.00 N ATOM 0 H ARG A 92 0.816 -2.637 1.423 1.00 0.00 H new ATOM 0 HA ARG A 92 0.253 -0.335 2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 92 1.888 -0.906 0.399 1.00 0.00 H new ATOM 0 HB3 ARG A 92 1.895 0.662 1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 92 2.893 -0.191 3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 92 2.418 -1.841 2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 92 4.305 -0.340 0.970 1.00 0.00 H new ATOM 0 HD3 ARG A 92 4.916 -1.139 2.405 1.00 0.00 H new ATOM 0 HE ARG A 92 3.901 -2.434 -0.043 1.00 0.00 H new ATOM 0 HH11 ARG A 92 4.634 -2.807 3.421 1.00 0.00 H new ATOM 0 HH12 ARG A 92 4.836 -4.559 3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 92 4.172 -4.707 -0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 92 4.574 -5.636 1.279 1.00 0.00 H new ATOM 54 N PRO A 93 -1.510 1.006 1.682 1.00 0.00 N ATOM 55 CA PRO A 93 -2.490 1.813 0.979 1.00 0.00 C ATOM 56 C PRO A 93 -1.799 2.791 0.024 1.00 0.00 C ATOM 57 O PRO A 93 -2.408 3.254 -0.936 1.00 0.00 O ATOM 58 CB PRO A 93 -3.274 2.559 2.062 1.00 0.00 C ATOM 59 CG PRO A 93 -2.602 2.239 3.403 1.00 0.00 C ATOM 60 CD PRO A 93 -1.500 1.220 3.115 1.00 0.00 C ATOM 0 HA PRO A 93 -3.151 1.200 0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -3.266 3.633 1.873 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -4.317 2.244 2.069 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -2.186 3.141 3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -3.326 1.835 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -0.530 1.592 3.446 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -1.683 0.288 3.649 1.00 0.00 H new ATOM 68 N ALA A 94 -0.524 3.097 0.300 1.00 0.00 N ATOM 69 CA ALA A 94 0.257 4.009 -0.519 1.00 0.00 C ATOM 70 C ALA A 94 0.408 3.471 -1.943 1.00 0.00 C ATOM 71 O ALA A 94 0.524 4.257 -2.879 1.00 0.00 O ATOM 72 CB ALA A 94 1.626 4.190 0.122 1.00 0.00 C ATOM 0 H ALA A 94 -0.014 2.716 1.097 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.257 4.968 -0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 94 2.223 4.873 -0.482 1.00 0.00 H new ATOM 0 HB2 ALA A 94 1.507 4.602 1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 94 2.129 3.225 0.184 1.00 0.00 H new ATOM 78 N LYS A 95 0.411 2.128 -2.089 1.00 0.00 N ATOM 79 CA LYS A 95 0.547 1.447 -3.384 1.00 0.00 C ATOM 80 C LYS A 95 1.574 2.145 -4.292 1.00 0.00 C ATOM 81 O LYS A 95 1.317 2.342 -5.480 1.00 0.00 O ATOM 82 CB LYS A 95 -0.835 1.346 -4.072 1.00 0.00 C ATOM 83 CG LYS A 95 -1.436 2.742 -4.308 1.00 0.00 C ATOM 84 CD LYS A 95 -2.608 2.653 -5.287 1.00 0.00 C ATOM 85 CE LYS A 95 -3.199 4.054 -5.482 1.00 0.00 C ATOM 86 NZ LYS A 95 -4.045 4.119 -6.685 1.00 0.00 N ATOM 0 H LYS A 95 0.318 1.486 -1.302 1.00 0.00 H new ATOM 0 HA LYS A 95 0.923 0.440 -3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 95 -0.734 0.824 -5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 95 -1.511 0.755 -3.454 1.00 0.00 H new ATOM 0 HG2 LYS A 95 -1.774 3.165 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 95 -0.673 3.413 -4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -2.272 2.249 -6.242 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -3.369 1.973 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -3.788 4.327 -4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -2.392 4.782 -5.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -4.575 5.014 -6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -3.446 4.067 -7.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -4.713 3.322 -6.683 1.00 0.00 H new ATOM 100 N TYR A 96 2.742 2.518 -3.739 1.00 0.00 N ATOM 101 CA TYR A 96 3.770 3.190 -4.523 1.00 0.00 C ATOM 102 C TYR A 96 5.146 2.994 -3.898 1.00 0.00 C ATOM 103 O TYR A 96 5.274 2.362 -2.851 1.00 0.00 O ATOM 104 CB TYR A 96 3.424 4.682 -4.645 1.00 0.00 C ATOM 105 CG TYR A 96 4.100 5.342 -5.828 1.00 0.00 C ATOM 106 CD1 TYR A 96 3.826 4.894 -7.135 1.00 0.00 C ATOM 107 CD2 TYR A 96 5.017 6.384 -5.627 1.00 0.00 C ATOM 108 CE1 TYR A 96 4.475 5.484 -8.231 1.00 0.00 C ATOM 109 CE2 TYR A 96 5.666 6.971 -6.725 1.00 0.00 C ATOM 110 CZ TYR A 96 5.396 6.523 -8.025 1.00 0.00 C ATOM 111 OH TYR A 96 6.032 7.095 -9.088 1.00 0.00 O ATOM 0 H TYR A 96 2.987 2.363 -2.761 1.00 0.00 H new ATOM 0 HA TYR A 96 3.802 2.752 -5.521 1.00 0.00 H new ATOM 0 HB2 TYR A 96 2.344 4.794 -4.740 1.00 0.00 H new ATOM 0 HB3 TYR A 96 3.719 5.195 -3.730 1.00 0.00 H new ATOM 0 HD1 TYR A 96 3.116 4.096 -7.294 1.00 0.00 H new ATOM 0 HD2 TYR A 96 5.224 6.735 -4.627 1.00 0.00 H new ATOM 0 HE1 TYR A 96 4.266 5.139 -9.233 1.00 0.00 H new ATOM 0 HE2 TYR A 96 6.375 7.770 -6.567 1.00 0.00 H new ATOM 0 HH TYR A 96 6.635 7.799 -8.769 1.00 0.00 H new ATOM 121 N SER A 97 6.173 3.537 -4.567 1.00 0.00 N ATOM 122 CA SER A 97 7.553 3.420 -4.134 1.00 0.00 C ATOM 123 C SER A 97 8.266 4.763 -4.331 1.00 0.00 C ATOM 124 O SER A 97 7.703 5.678 -4.923 1.00 0.00 O ATOM 125 CB SER A 97 8.221 2.320 -4.958 1.00 0.00 C ATOM 126 OG SER A 97 8.053 2.590 -6.334 1.00 0.00 O ATOM 0 H SER A 97 6.058 4.071 -5.428 1.00 0.00 H new ATOM 0 HA SER A 97 7.606 3.161 -3.077 1.00 0.00 H new ATOM 0 HB2 SER A 97 9.282 2.263 -4.715 1.00 0.00 H new ATOM 0 HB3 SER A 97 7.786 1.352 -4.711 1.00 0.00 H new ATOM 0 HG SER A 97 8.483 1.885 -6.861 1.00 0.00 H new ATOM 132 N TYR A 98 9.505 4.882 -3.836 1.00 0.00 N ATOM 133 CA TYR A 98 10.272 6.117 -3.978 1.00 0.00 C ATOM 134 C TYR A 98 11.774 5.822 -4.018 1.00 0.00 C ATOM 135 O TYR A 98 12.201 4.677 -3.852 1.00 0.00 O ATOM 136 CB TYR A 98 9.924 7.104 -2.842 1.00 0.00 C ATOM 137 CG TYR A 98 9.680 6.478 -1.474 1.00 0.00 C ATOM 138 CD1 TYR A 98 10.411 5.353 -1.041 1.00 0.00 C ATOM 139 CD2 TYR A 98 8.716 7.049 -0.621 1.00 0.00 C ATOM 140 CE1 TYR A 98 10.166 4.799 0.226 1.00 0.00 C ATOM 141 CE2 TYR A 98 8.477 6.495 0.645 1.00 0.00 C ATOM 142 CZ TYR A 98 9.200 5.370 1.068 1.00 0.00 C ATOM 143 OH TYR A 98 8.959 4.830 2.297 1.00 0.00 O ATOM 0 H TYR A 98 9.992 4.138 -3.336 1.00 0.00 H new ATOM 0 HA TYR A 98 10.002 6.585 -4.924 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.736 7.826 -2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 98 9.033 7.661 -3.130 1.00 0.00 H new ATOM 0 HD1 TYR A 98 11.160 4.917 -1.685 1.00 0.00 H new ATOM 0 HD2 TYR A 98 8.159 7.916 -0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 98 10.722 3.932 0.553 1.00 0.00 H new ATOM 0 HE2 TYR A 98 7.735 6.935 1.295 1.00 0.00 H new ATOM 0 HH TYR A 98 8.261 5.348 2.751 1.00 0.00 H new ATOM 153 N VAL A 99 12.562 6.882 -4.251 1.00 0.00 N ATOM 154 CA VAL A 99 14.011 6.792 -4.332 1.00 0.00 C ATOM 155 C VAL A 99 14.626 7.258 -3.011 1.00 0.00 C ATOM 156 O VAL A 99 14.899 8.445 -2.837 1.00 0.00 O ATOM 157 CB VAL A 99 14.525 7.654 -5.507 1.00 0.00 C ATOM 158 CG1 VAL A 99 14.419 6.863 -6.813 1.00 0.00 C ATOM 159 CG2 VAL A 99 13.705 8.949 -5.635 1.00 0.00 C ATOM 0 H VAL A 99 12.201 7.826 -4.388 1.00 0.00 H new ATOM 0 HA VAL A 99 14.304 5.757 -4.510 1.00 0.00 H new ATOM 0 HB VAL A 99 15.565 7.913 -5.311 1.00 0.00 H new ATOM 0 HG11 VAL A 99 14.782 7.474 -7.639 1.00 0.00 H new ATOM 0 HG12 VAL A 99 15.021 5.957 -6.740 1.00 0.00 H new ATOM 0 HG13 VAL A 99 13.378 6.593 -6.992 1.00 0.00 H new ATOM 0 HG21 VAL A 99 14.085 9.539 -6.469 1.00 0.00 H new ATOM 0 HG22 VAL A 99 12.659 8.701 -5.813 1.00 0.00 H new ATOM 0 HG23 VAL A 99 13.789 9.526 -4.714 1.00 0.00 H new ATOM 169 N ASP A 100 14.848 6.320 -2.083 1.00 0.00 N ATOM 170 CA ASP A 100 15.453 6.637 -0.794 1.00 0.00 C ATOM 171 C ASP A 100 16.956 6.832 -0.985 1.00 0.00 C ATOM 172 O ASP A 100 17.749 5.985 -0.579 1.00 0.00 O ATOM 173 CB ASP A 100 15.171 5.505 0.204 1.00 0.00 C ATOM 174 CG ASP A 100 13.693 5.441 0.583 1.00 0.00 C ATOM 175 OD1 ASP A 100 13.001 6.465 0.383 1.00 0.00 O ATOM 176 OD2 ASP A 100 13.284 4.367 1.072 1.00 0.00 O ATOM 0 H ASP A 100 14.615 5.334 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 100 15.024 7.556 -0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 100 15.477 4.553 -0.230 1.00 0.00 H new ATOM 0 HB3 ASP A 100 15.771 5.654 1.102 1.00 0.00 H new ATOM 181 N GLU A 101 17.331 7.960 -1.614 1.00 0.00 N ATOM 182 CA GLU A 101 18.722 8.298 -1.907 1.00 0.00 C ATOM 183 C GLU A 101 19.218 7.442 -3.075 1.00 0.00 C ATOM 184 O GLU A 101 19.054 6.224 -3.069 1.00 0.00 O ATOM 185 CB GLU A 101 19.602 8.110 -0.661 1.00 0.00 C ATOM 186 CG GLU A 101 20.864 8.967 -0.788 1.00 0.00 C ATOM 187 CD GLU A 101 21.754 8.806 0.438 1.00 0.00 C ATOM 188 OE1 GLU A 101 21.419 9.431 1.467 1.00 0.00 O ATOM 189 OE2 GLU A 101 22.751 8.062 0.322 1.00 0.00 O ATOM 0 H GLU A 101 16.666 8.664 -1.933 1.00 0.00 H new ATOM 0 HA GLU A 101 18.786 9.348 -2.192 1.00 0.00 H new ATOM 0 HB2 GLU A 101 19.047 8.392 0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 101 19.873 7.060 -0.550 1.00 0.00 H new ATOM 0 HG2 GLU A 101 21.415 8.680 -1.683 1.00 0.00 H new ATOM 0 HG3 GLU A 101 20.587 10.015 -0.907 1.00 0.00 H new ATOM 196 N ASN A 102 19.821 8.092 -4.083 1.00 0.00 N ATOM 197 CA ASN A 102 20.323 7.403 -5.270 1.00 0.00 C ATOM 198 C ASN A 102 19.147 6.774 -6.034 1.00 0.00 C ATOM 199 O ASN A 102 17.987 7.054 -5.728 1.00 0.00 O ATOM 200 CB ASN A 102 21.358 6.343 -4.848 1.00 0.00 C ATOM 201 CG ASN A 102 22.302 6.001 -5.998 1.00 0.00 C ATOM 202 OD1 ASN A 102 22.959 6.879 -6.548 1.00 0.00 O ATOM 203 ND2 ASN A 102 22.365 4.719 -6.363 1.00 0.00 N ATOM 0 H ASN A 102 19.971 9.101 -4.094 1.00 0.00 H new ATOM 0 HA ASN A 102 20.817 8.111 -5.936 1.00 0.00 H new ATOM 0 HB2 ASN A 102 21.934 6.712 -3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 102 20.844 5.441 -4.516 1.00 0.00 H new ATOM 0 HD21 ASN A 102 22.978 4.436 -7.128 1.00 0.00 H new ATOM 0 HD22 ASN A 102 21.800 4.022 -5.877 1.00 0.00 H new ATOM 210 N GLY A 103 19.442 5.928 -7.030 1.00 0.00 N ATOM 211 CA GLY A 103 18.408 5.270 -7.817 1.00 0.00 C ATOM 212 C GLY A 103 17.843 4.075 -7.052 1.00 0.00 C ATOM 213 O GLY A 103 17.952 2.937 -7.507 1.00 0.00 O ATOM 0 H GLY A 103 20.394 5.687 -7.305 1.00 0.00 H new ATOM 0 HA2 GLY A 103 17.609 5.976 -8.044 1.00 0.00 H new ATOM 0 HA3 GLY A 103 18.821 4.939 -8.770 1.00 0.00 H new ATOM 217 N GLU A 104 17.241 4.339 -5.886 1.00 0.00 N ATOM 218 CA GLU A 104 16.665 3.296 -5.052 1.00 0.00 C ATOM 219 C GLU A 104 15.249 2.966 -5.522 1.00 0.00 C ATOM 220 O GLU A 104 14.640 3.727 -6.270 1.00 0.00 O ATOM 221 CB GLU A 104 16.653 3.767 -3.589 1.00 0.00 C ATOM 222 CG GLU A 104 17.762 3.059 -2.799 1.00 0.00 C ATOM 223 CD GLU A 104 17.338 1.650 -2.392 1.00 0.00 C ATOM 224 OE1 GLU A 104 16.542 1.043 -3.144 1.00 0.00 O ATOM 225 OE2 GLU A 104 17.810 1.198 -1.326 1.00 0.00 O ATOM 0 H GLU A 104 17.144 5.279 -5.502 1.00 0.00 H new ATOM 0 HA GLU A 104 17.268 2.391 -5.131 1.00 0.00 H new ATOM 0 HB2 GLU A 104 16.797 4.847 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 104 15.683 3.556 -3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.667 3.008 -3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.005 3.640 -1.909 1.00 0.00 H new ATOM 232 N THR A 105 14.732 1.820 -5.070 1.00 0.00 N ATOM 233 CA THR A 105 13.392 1.371 -5.415 1.00 0.00 C ATOM 234 C THR A 105 12.751 0.750 -4.177 1.00 0.00 C ATOM 235 O THR A 105 12.523 -0.459 -4.130 1.00 0.00 O ATOM 236 CB THR A 105 13.464 0.356 -6.568 1.00 0.00 C ATOM 237 OG1 THR A 105 14.314 -0.714 -6.207 1.00 0.00 O ATOM 238 CG2 THR A 105 14.007 1.030 -7.831 1.00 0.00 C ATOM 0 H THR A 105 15.236 1.181 -4.455 1.00 0.00 H new ATOM 0 HA THR A 105 12.784 2.213 -5.746 1.00 0.00 H new ATOM 0 HB THR A 105 12.461 -0.022 -6.767 1.00 0.00 H new ATOM 0 HG1 THR A 105 13.986 -1.128 -5.382 1.00 0.00 H new ATOM 0 HG21 THR A 105 14.054 0.302 -8.641 1.00 0.00 H new ATOM 0 HG22 THR A 105 13.348 1.850 -8.118 1.00 0.00 H new ATOM 0 HG23 THR A 105 15.006 1.419 -7.635 1.00 0.00 H new ATOM 246 N LYS A 106 12.470 1.583 -3.170 1.00 0.00 N ATOM 247 CA LYS A 106 11.885 1.128 -1.919 1.00 0.00 C ATOM 248 C LYS A 106 10.393 1.440 -1.901 1.00 0.00 C ATOM 249 O LYS A 106 9.981 2.529 -2.295 1.00 0.00 O ATOM 250 CB LYS A 106 12.595 1.822 -0.755 1.00 0.00 C ATOM 251 CG LYS A 106 14.035 1.301 -0.628 1.00 0.00 C ATOM 252 CD LYS A 106 14.038 -0.098 0.013 1.00 0.00 C ATOM 253 CE LYS A 106 14.555 -1.146 -0.983 1.00 0.00 C ATOM 254 NZ LYS A 106 15.975 -0.924 -1.311 1.00 0.00 N ATOM 0 H LYS A 106 12.644 2.587 -3.205 1.00 0.00 H new ATOM 0 HA LYS A 106 12.010 0.050 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.603 2.900 -0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 106 12.052 1.641 0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 106 14.503 1.260 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 106 14.626 1.988 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 106 14.665 -0.094 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 106 13.030 -0.359 0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 106 14.429 -2.143 -0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 106 13.959 -1.108 -1.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 16.484 -1.831 -1.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 16.051 -0.513 -2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 16.393 -0.271 -0.618 1.00 0.00 H new ATOM 268 N THR A 107 9.583 0.479 -1.440 1.00 0.00 N ATOM 269 CA THR A 107 8.143 0.657 -1.362 1.00 0.00 C ATOM 270 C THR A 107 7.809 1.667 -0.263 1.00 0.00 C ATOM 271 O THR A 107 8.574 1.826 0.689 1.00 0.00 O ATOM 272 CB THR A 107 7.470 -0.702 -1.098 1.00 0.00 C ATOM 273 OG1 THR A 107 6.070 -0.574 -1.237 1.00 0.00 O ATOM 274 CG2 THR A 107 7.795 -1.194 0.317 1.00 0.00 C ATOM 0 H THR A 107 9.910 -0.431 -1.116 1.00 0.00 H new ATOM 0 HA THR A 107 7.764 1.047 -2.307 1.00 0.00 H new ATOM 0 HB THR A 107 7.848 -1.424 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 107 5.644 -1.441 -1.070 1.00 0.00 H new ATOM 0 HG21 THR A 107 7.312 -2.156 0.488 1.00 0.00 H new ATOM 0 HG22 THR A 107 8.874 -1.306 0.424 1.00 0.00 H new ATOM 0 HG23 THR A 107 7.431 -0.470 1.046 1.00 0.00 H new ATOM 282 N TRP A 108 6.663 2.347 -0.397 1.00 0.00 N ATOM 283 CA TRP A 108 6.224 3.326 0.583 1.00 0.00 C ATOM 284 C TRP A 108 6.013 2.641 1.934 1.00 0.00 C ATOM 285 O TRP A 108 5.018 1.945 2.126 1.00 0.00 O ATOM 286 CB TRP A 108 4.930 3.993 0.105 1.00 0.00 C ATOM 287 CG TRP A 108 5.118 5.307 -0.592 1.00 0.00 C ATOM 288 CD1 TRP A 108 5.967 5.551 -1.604 1.00 0.00 C ATOM 289 CD2 TRP A 108 4.449 6.580 -0.341 1.00 0.00 C ATOM 290 NE1 TRP A 108 5.890 6.862 -2.010 1.00 0.00 N ATOM 291 CE2 TRP A 108 4.961 7.553 -1.253 1.00 0.00 C ATOM 292 CE3 TRP A 108 3.460 7.016 0.569 1.00 0.00 C ATOM 293 CZ2 TRP A 108 4.517 8.879 -1.257 1.00 0.00 C ATOM 294 CZ3 TRP A 108 3.008 8.352 0.565 1.00 0.00 C ATOM 295 CH2 TRP A 108 3.537 9.279 -0.347 1.00 0.00 C ATOM 0 H TRP A 108 6.025 2.229 -1.184 1.00 0.00 H new ATOM 0 HA TRP A 108 6.987 4.096 0.699 1.00 0.00 H new ATOM 0 HB2 TRP A 108 4.414 3.310 -0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 108 4.277 4.144 0.965 1.00 0.00 H new ATOM 0 HD1 TRP A 108 6.624 4.814 -2.041 1.00 0.00 H new ATOM 0 HE1 TRP A 108 6.442 7.269 -2.765 1.00 0.00 H new ATOM 0 HE3 TRP A 108 3.044 6.316 1.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 4.929 9.589 -1.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 2.250 8.664 1.268 1.00 0.00 H new ATOM 0 HH2 TRP A 108 3.186 10.300 -0.345 1.00 0.00 H new ATOM 306 N THR A 109 6.959 2.849 2.859 1.00 0.00 N ATOM 307 CA THR A 109 6.901 2.276 4.196 1.00 0.00 C ATOM 308 C THR A 109 6.781 0.755 4.109 1.00 0.00 C ATOM 309 O THR A 109 5.705 0.193 4.313 1.00 0.00 O ATOM 310 CB THR A 109 5.733 2.902 4.976 1.00 0.00 C ATOM 311 OG1 THR A 109 5.937 4.296 5.062 1.00 0.00 O ATOM 312 CG2 THR A 109 5.668 2.318 6.391 1.00 0.00 C ATOM 0 H THR A 109 7.786 3.423 2.693 1.00 0.00 H new ATOM 0 HA THR A 109 7.821 2.500 4.736 1.00 0.00 H new ATOM 0 HB THR A 109 4.798 2.686 4.458 1.00 0.00 H new ATOM 0 HG1 THR A 109 5.874 4.579 5.998 1.00 0.00 H new ATOM 0 HG21 THR A 109 4.837 2.769 6.933 1.00 0.00 H new ATOM 0 HG22 THR A 109 5.521 1.240 6.333 1.00 0.00 H new ATOM 0 HG23 THR A 109 6.600 2.529 6.915 1.00 0.00 H new ATOM 320 N GLY A 110 7.904 0.090 3.809 1.00 0.00 N ATOM 321 CA GLY A 110 7.946 -1.360 3.712 1.00 0.00 C ATOM 322 C GLY A 110 7.991 -1.973 5.109 1.00 0.00 C ATOM 323 O GLY A 110 8.966 -2.629 5.465 1.00 0.00 O ATOM 0 H GLY A 110 8.799 0.545 3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 110 7.070 -1.723 3.174 1.00 0.00 H new ATOM 0 HA3 GLY A 110 8.821 -1.670 3.141 1.00 0.00 H new ATOM 327 N GLN A 111 6.925 -1.750 5.894 1.00 0.00 N ATOM 328 CA GLN A 111 6.819 -2.272 7.251 1.00 0.00 C ATOM 329 C GLN A 111 8.046 -1.857 8.071 1.00 0.00 C ATOM 330 O GLN A 111 8.681 -2.688 8.715 1.00 0.00 O ATOM 331 CB GLN A 111 6.661 -3.801 7.206 1.00 0.00 C ATOM 332 CG GLN A 111 5.319 -4.162 6.553 1.00 0.00 C ATOM 333 CD GLN A 111 5.369 -5.550 5.924 1.00 0.00 C ATOM 334 OE1 GLN A 111 5.227 -5.686 4.708 1.00 0.00 O ATOM 335 NE2 GLN A 111 5.572 -6.575 6.749 1.00 0.00 N ATOM 0 H GLN A 111 6.117 -1.202 5.599 1.00 0.00 H new ATOM 0 HA GLN A 111 5.938 -1.854 7.737 1.00 0.00 H new ATOM 0 HB2 GLN A 111 7.482 -4.245 6.643 1.00 0.00 H new ATOM 0 HB3 GLN A 111 6.708 -4.211 8.215 1.00 0.00 H new ATOM 0 HG2 GLN A 111 4.526 -4.127 7.300 1.00 0.00 H new ATOM 0 HG3 GLN A 111 5.072 -3.423 5.791 1.00 0.00 H new ATOM 0 HE21 GLN A 111 5.684 -6.410 7.749 1.00 0.00 H new ATOM 0 HE22 GLN A 111 5.616 -7.525 6.381 1.00 0.00 H new ATOM 344 N GLY A 112 8.369 -0.556 8.043 1.00 0.00 N ATOM 345 CA GLY A 112 9.500 -0.019 8.784 1.00 0.00 C ATOM 346 C GLY A 112 9.429 1.507 8.825 1.00 0.00 C ATOM 347 O GLY A 112 10.459 2.174 8.754 1.00 0.00 O ATOM 0 H GLY A 112 7.853 0.142 7.508 1.00 0.00 H new ATOM 0 HA2 GLY A 112 9.501 -0.417 9.799 1.00 0.00 H new ATOM 0 HA3 GLY A 112 10.433 -0.334 8.317 1.00 0.00 H new ATOM 351 N ARG A 113 8.201 2.048 8.942 1.00 0.00 N ATOM 352 CA ARG A 113 7.960 3.493 8.990 1.00 0.00 C ATOM 353 C ARG A 113 8.409 4.166 7.685 1.00 0.00 C ATOM 354 O ARG A 113 8.988 3.525 6.809 1.00 0.00 O ATOM 355 CB ARG A 113 8.676 4.114 10.201 1.00 0.00 C ATOM 356 CG ARG A 113 8.249 3.396 11.487 1.00 0.00 C ATOM 357 CD ARG A 113 8.855 4.112 12.697 1.00 0.00 C ATOM 358 NE ARG A 113 8.508 3.419 13.949 1.00 0.00 N ATOM 359 CZ ARG A 113 9.134 2.309 14.380 1.00 0.00 C ATOM 360 NH1 ARG A 113 10.114 1.755 13.650 1.00 0.00 N ATOM 361 NH2 ARG A 113 8.776 1.752 15.543 1.00 0.00 N ATOM 0 H ARG A 113 7.350 1.489 9.006 1.00 0.00 H new ATOM 0 HA ARG A 113 6.889 3.660 9.101 1.00 0.00 H new ATOM 0 HB2 ARG A 113 9.756 4.038 10.074 1.00 0.00 H new ATOM 0 HB3 ARG A 113 8.437 5.175 10.271 1.00 0.00 H new ATOM 0 HG2 ARG A 113 7.162 3.384 11.565 1.00 0.00 H new ATOM 0 HG3 ARG A 113 8.579 2.357 11.463 1.00 0.00 H new ATOM 0 HD2 ARG A 113 9.939 4.158 12.591 1.00 0.00 H new ATOM 0 HD3 ARG A 113 8.494 5.140 12.734 1.00 0.00 H new ATOM 0 HE ARG A 113 7.753 3.801 14.519 1.00 0.00 H new ATOM 0 HH11 ARG A 113 10.389 2.175 12.762 1.00 0.00 H new ATOM 0 HH12 ARG A 113 10.584 0.913 13.983 1.00 0.00 H new ATOM 0 HH21 ARG A 113 8.030 2.169 16.100 1.00 0.00 H new ATOM 0 HH22 ARG A 113 9.249 0.910 15.872 1.00 0.00 H new ATOM 375 N THR A 114 8.128 5.468 7.565 1.00 0.00 N ATOM 376 CA THR A 114 8.501 6.242 6.387 1.00 0.00 C ATOM 377 C THR A 114 9.867 6.900 6.641 1.00 0.00 C ATOM 378 O THR A 114 10.068 7.477 7.711 1.00 0.00 O ATOM 379 CB THR A 114 7.418 7.304 6.126 1.00 0.00 C ATOM 380 OG1 THR A 114 6.143 6.763 6.410 1.00 0.00 O ATOM 381 CG2 THR A 114 7.459 7.752 4.662 1.00 0.00 C ATOM 0 H THR A 114 7.639 6.007 8.279 1.00 0.00 H new ATOM 0 HA THR A 114 8.578 5.601 5.509 1.00 0.00 H new ATOM 0 HB THR A 114 7.607 8.163 6.770 1.00 0.00 H new ATOM 0 HG1 THR A 114 5.455 7.441 6.245 1.00 0.00 H new ATOM 0 HG21 THR A 114 6.688 8.503 4.490 1.00 0.00 H new ATOM 0 HG22 THR A 114 8.437 8.178 4.439 1.00 0.00 H new ATOM 0 HG23 THR A 114 7.281 6.894 4.014 1.00 0.00 H new ATOM 389 N PRO A 115 10.812 6.821 5.673 1.00 0.00 N ATOM 390 CA PRO A 115 12.132 7.412 5.817 1.00 0.00 C ATOM 391 C PRO A 115 12.044 8.933 5.988 1.00 0.00 C ATOM 392 O PRO A 115 10.973 9.525 5.849 1.00 0.00 O ATOM 393 CB PRO A 115 12.901 7.039 4.545 1.00 0.00 C ATOM 394 CG PRO A 115 11.921 6.294 3.632 1.00 0.00 C ATOM 395 CD PRO A 115 10.615 6.142 4.409 1.00 0.00 C ATOM 0 HA PRO A 115 12.637 7.039 6.708 1.00 0.00 H new ATOM 0 HB2 PRO A 115 13.286 7.931 4.051 1.00 0.00 H new ATOM 0 HB3 PRO A 115 13.760 6.411 4.783 1.00 0.00 H new ATOM 0 HG2 PRO A 115 11.758 6.848 2.708 1.00 0.00 H new ATOM 0 HG3 PRO A 115 12.319 5.319 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 115 9.782 6.579 3.859 1.00 0.00 H new ATOM 0 HD3 PRO A 115 10.376 5.090 4.566 1.00 0.00 H new ATOM 403 N ALA A 116 13.187 9.565 6.294 1.00 0.00 N ATOM 404 CA ALA A 116 13.251 11.010 6.496 1.00 0.00 C ATOM 405 C ALA A 116 13.426 11.746 5.162 1.00 0.00 C ATOM 406 O ALA A 116 13.378 12.972 5.128 1.00 0.00 O ATOM 407 CB ALA A 116 14.415 11.326 7.437 1.00 0.00 C ATOM 0 H ALA A 116 14.082 9.089 6.406 1.00 0.00 H new ATOM 0 HA ALA A 116 12.315 11.351 6.939 1.00 0.00 H new ATOM 0 HB1 ALA A 116 14.473 12.403 7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 116 14.256 10.827 8.393 1.00 0.00 H new ATOM 0 HB3 ALA A 116 15.347 10.974 6.994 1.00 0.00 H new ATOM 413 N VAL A 117 13.631 11.000 4.065 1.00 0.00 N ATOM 414 CA VAL A 117 13.822 11.591 2.747 1.00 0.00 C ATOM 415 C VAL A 117 12.603 12.432 2.368 1.00 0.00 C ATOM 416 O VAL A 117 12.747 13.576 1.938 1.00 0.00 O ATOM 417 CB VAL A 117 14.066 10.472 1.718 1.00 0.00 C ATOM 418 CG1 VAL A 117 14.207 11.073 0.316 1.00 0.00 C ATOM 419 CG2 VAL A 117 15.352 9.719 2.076 1.00 0.00 C ATOM 0 H VAL A 117 13.667 9.981 4.074 1.00 0.00 H new ATOM 0 HA VAL A 117 14.691 12.248 2.760 1.00 0.00 H new ATOM 0 HB VAL A 117 13.220 9.785 1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 117 14.379 10.275 -0.406 1.00 0.00 H new ATOM 0 HG12 VAL A 117 13.293 11.607 0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 117 15.049 11.765 0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 117 15.525 8.927 1.347 1.00 0.00 H new ATOM 0 HG22 VAL A 117 16.194 10.411 2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 117 15.253 9.283 3.070 1.00 0.00 H new ATOM 429 N ILE A 118 11.400 11.872 2.531 1.00 0.00 N ATOM 430 CA ILE A 118 10.175 12.591 2.217 1.00 0.00 C ATOM 431 C ILE A 118 9.992 13.754 3.199 1.00 0.00 C ATOM 432 O ILE A 118 9.420 14.779 2.835 1.00 0.00 O ATOM 433 CB ILE A 118 8.978 11.627 2.253 1.00 0.00 C ATOM 434 CG1 ILE A 118 7.730 12.332 1.698 1.00 0.00 C ATOM 435 CG2 ILE A 118 8.710 11.158 3.686 1.00 0.00 C ATOM 436 CD1 ILE A 118 6.583 11.329 1.546 1.00 0.00 C ATOM 0 H ILE A 118 11.255 10.924 2.878 1.00 0.00 H new ATOM 0 HA ILE A 118 10.239 13.006 1.211 1.00 0.00 H new ATOM 0 HB ILE A 118 9.210 10.758 1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 118 7.431 13.139 2.367 1.00 0.00 H new ATOM 0 HG13 ILE A 118 7.958 12.785 0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 118 7.859 10.476 3.693 1.00 0.00 H new ATOM 0 HG22 ILE A 118 9.590 10.643 4.071 1.00 0.00 H new ATOM 0 HG23 ILE A 118 8.489 12.020 4.316 1.00 0.00 H new ATOM 0 HD11 ILE A 118 5.704 11.839 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 118 6.881 10.537 0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 118 6.347 10.897 2.518 1.00 0.00 H new ATOM 448 N LYS A 119 10.487 13.592 4.441 1.00 0.00 N ATOM 449 CA LYS A 119 10.371 14.625 5.470 1.00 0.00 C ATOM 450 C LYS A 119 11.429 15.717 5.260 1.00 0.00 C ATOM 451 O LYS A 119 12.045 16.183 6.219 1.00 0.00 O ATOM 452 CB LYS A 119 10.521 13.991 6.857 1.00 0.00 C ATOM 453 CG LYS A 119 9.527 12.838 7.020 1.00 0.00 C ATOM 454 CD LYS A 119 9.403 12.479 8.503 1.00 0.00 C ATOM 455 CE LYS A 119 8.893 11.043 8.651 1.00 0.00 C ATOM 456 NZ LYS A 119 9.961 10.071 8.361 1.00 0.00 N ATOM 0 H LYS A 119 10.972 12.749 4.750 1.00 0.00 H new ATOM 0 HA LYS A 119 9.387 15.089 5.396 1.00 0.00 H new ATOM 0 HB2 LYS A 119 11.539 13.625 6.990 1.00 0.00 H new ATOM 0 HB3 LYS A 119 10.349 14.741 7.629 1.00 0.00 H new ATOM 0 HG2 LYS A 119 8.554 13.123 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 119 9.863 11.971 6.451 1.00 0.00 H new ATOM 0 HD2 LYS A 119 10.371 12.583 8.993 1.00 0.00 H new ATOM 0 HD3 LYS A 119 8.720 13.170 8.997 1.00 0.00 H new ATOM 0 HE2 LYS A 119 8.521 10.888 9.664 1.00 0.00 H new ATOM 0 HE3 LYS A 119 8.054 10.880 7.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 9.577 9.106 8.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 10.333 10.239 7.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 10.728 10.180 9.055 1.00 0.00 H new ATOM 470 N LYS A 120 11.619 16.120 4.002 1.00 0.00 N ATOM 471 CA LYS A 120 12.539 17.183 3.629 1.00 0.00 C ATOM 472 C LYS A 120 11.955 17.889 2.419 1.00 0.00 C ATOM 473 O LYS A 120 11.782 19.104 2.423 1.00 0.00 O ATOM 474 CB LYS A 120 13.928 16.607 3.298 1.00 0.00 C ATOM 475 CG LYS A 120 14.711 16.273 4.575 1.00 0.00 C ATOM 476 CD LYS A 120 14.976 17.550 5.384 1.00 0.00 C ATOM 477 CE LYS A 120 16.110 17.306 6.379 1.00 0.00 C ATOM 478 NZ LYS A 120 16.341 18.496 7.216 1.00 0.00 N ATOM 0 H LYS A 120 11.129 15.708 3.207 1.00 0.00 H new ATOM 0 HA LYS A 120 12.665 17.883 4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 120 13.816 15.708 2.692 1.00 0.00 H new ATOM 0 HB3 LYS A 120 14.490 17.326 2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 120 14.149 15.561 5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 120 15.656 15.795 4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 120 15.238 18.369 4.714 1.00 0.00 H new ATOM 0 HD3 LYS A 120 14.072 17.849 5.915 1.00 0.00 H new ATOM 0 HE2 LYS A 120 15.866 16.453 7.012 1.00 0.00 H new ATOM 0 HE3 LYS A 120 17.023 17.052 5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 17.115 18.306 7.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 16.596 19.302 6.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 15.475 18.721 7.746 1.00 0.00 H new ATOM 492 N ALA A 121 11.636 17.111 1.380 1.00 0.00 N ATOM 493 CA ALA A 121 11.038 17.647 0.173 1.00 0.00 C ATOM 494 C ALA A 121 9.669 18.256 0.495 1.00 0.00 C ATOM 495 O ALA A 121 9.305 19.289 -0.064 1.00 0.00 O ATOM 496 CB ALA A 121 10.909 16.527 -0.861 1.00 0.00 C ATOM 0 H ALA A 121 11.787 16.102 1.360 1.00 0.00 H new ATOM 0 HA ALA A 121 11.670 18.435 -0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 121 10.460 16.923 -1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 121 11.897 16.126 -1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 121 10.278 15.733 -0.461 1.00 0.00 H new ATOM 502 N MET A 122 8.909 17.616 1.399 1.00 0.00 N ATOM 503 CA MET A 122 7.591 18.112 1.782 1.00 0.00 C ATOM 504 C MET A 122 7.724 19.331 2.705 1.00 0.00 C ATOM 505 O MET A 122 6.817 20.154 2.778 1.00 0.00 O ATOM 506 CB MET A 122 6.782 16.983 2.443 1.00 0.00 C ATOM 507 CG MET A 122 7.301 16.684 3.858 1.00 0.00 C ATOM 508 SD MET A 122 6.527 17.674 5.169 1.00 0.00 S ATOM 509 CE MET A 122 4.869 16.949 5.157 1.00 0.00 C ATOM 0 H MET A 122 9.190 16.757 1.873 1.00 0.00 H new ATOM 0 HA MET A 122 7.053 18.436 0.891 1.00 0.00 H new ATOM 0 HB2 MET A 122 5.730 17.265 2.490 1.00 0.00 H new ATOM 0 HB3 MET A 122 6.843 16.082 1.832 1.00 0.00 H new ATOM 0 HG2 MET A 122 7.140 15.628 4.075 1.00 0.00 H new ATOM 0 HG3 MET A 122 8.378 16.853 3.880 1.00 0.00 H new ATOM 0 HE1 MET A 122 4.370 17.166 6.102 1.00 0.00 H new ATOM 0 HE2 MET A 122 4.292 17.374 4.336 1.00 0.00 H new ATOM 0 HE3 MET A 122 4.945 15.870 5.026 1.00 0.00 H new ATOM 519 N ASP A 123 8.853 19.452 3.406 1.00 0.00 N ATOM 520 CA ASP A 123 9.083 20.579 4.297 1.00 0.00 C ATOM 521 C ASP A 123 9.502 21.800 3.481 1.00 0.00 C ATOM 522 O ASP A 123 9.083 22.919 3.770 1.00 0.00 O ATOM 523 CB ASP A 123 10.172 20.216 5.312 1.00 0.00 C ATOM 524 CG ASP A 123 9.707 19.100 6.240 1.00 0.00 C ATOM 525 OD1 ASP A 123 9.675 17.946 5.766 1.00 0.00 O ATOM 526 OD2 ASP A 123 9.392 19.424 7.406 1.00 0.00 O ATOM 0 H ASP A 123 9.620 18.780 3.370 1.00 0.00 H new ATOM 0 HA ASP A 123 8.165 20.814 4.835 1.00 0.00 H new ATOM 0 HB2 ASP A 123 11.074 19.904 4.786 1.00 0.00 H new ATOM 0 HB3 ASP A 123 10.434 21.096 5.899 1.00 0.00 H new ATOM 531 N GLU A 124 10.339 21.574 2.462 1.00 0.00 N ATOM 532 CA GLU A 124 10.856 22.642 1.625 1.00 0.00 C ATOM 533 C GLU A 124 9.849 23.033 0.538 1.00 0.00 C ATOM 534 O GLU A 124 9.417 24.183 0.484 1.00 0.00 O ATOM 535 CB GLU A 124 12.175 22.178 0.993 1.00 0.00 C ATOM 536 CG GLU A 124 13.248 22.028 2.079 1.00 0.00 C ATOM 537 CD GLU A 124 14.458 21.264 1.552 1.00 0.00 C ATOM 538 OE1 GLU A 124 14.789 21.474 0.364 1.00 0.00 O ATOM 539 OE2 GLU A 124 15.029 20.485 2.347 1.00 0.00 O ATOM 0 H GLU A 124 10.671 20.645 2.202 1.00 0.00 H new ATOM 0 HA GLU A 124 11.029 23.525 2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 124 12.028 21.227 0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 124 12.502 22.898 0.243 1.00 0.00 H new ATOM 0 HG2 GLU A 124 13.559 23.013 2.426 1.00 0.00 H new ATOM 0 HG3 GLU A 124 12.829 21.505 2.939 1.00 0.00 H new ATOM 546 N GLN A 125 9.489 22.082 -0.337 1.00 0.00 N ATOM 547 CA GLN A 125 8.595 22.362 -1.458 1.00 0.00 C ATOM 548 C GLN A 125 7.135 22.125 -1.080 1.00 0.00 C ATOM 549 O GLN A 125 6.280 22.952 -1.400 1.00 0.00 O ATOM 550 CB GLN A 125 8.988 21.483 -2.653 1.00 0.00 C ATOM 551 CG GLN A 125 10.340 21.936 -3.222 1.00 0.00 C ATOM 552 CD GLN A 125 10.266 23.351 -3.798 1.00 0.00 C ATOM 553 OE1 GLN A 125 9.188 23.835 -4.145 1.00 0.00 O ATOM 554 NE2 GLN A 125 11.416 24.015 -3.900 1.00 0.00 N ATOM 0 H GLN A 125 9.806 21.114 -0.285 1.00 0.00 H new ATOM 0 HA GLN A 125 8.696 23.413 -1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 125 9.047 20.440 -2.343 1.00 0.00 H new ATOM 0 HB3 GLN A 125 8.221 21.543 -3.426 1.00 0.00 H new ATOM 0 HG2 GLN A 125 11.095 21.902 -2.437 1.00 0.00 H new ATOM 0 HG3 GLN A 125 10.658 21.242 -4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 125 12.287 23.576 -3.600 1.00 0.00 H new ATOM 0 HE22 GLN A 125 11.426 24.962 -4.278 1.00 0.00 H new ATOM 563 N GLY A 126 6.840 21.001 -0.416 1.00 0.00 N ATOM 564 CA GLY A 126 5.470 20.673 -0.026 1.00 0.00 C ATOM 565 C GLY A 126 4.823 19.778 -1.073 1.00 0.00 C ATOM 566 O GLY A 126 4.405 18.664 -0.764 1.00 0.00 O ATOM 0 H GLY A 126 7.533 20.306 -0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 126 5.470 20.171 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 126 4.889 21.588 0.090 1.00 0.00 H new ATOM 570 N LYS A 127 4.746 20.267 -2.316 1.00 0.00 N ATOM 571 CA LYS A 127 4.144 19.515 -3.412 1.00 0.00 C ATOM 572 C LYS A 127 5.156 18.504 -3.966 1.00 0.00 C ATOM 573 O LYS A 127 5.371 18.434 -5.173 1.00 0.00 O ATOM 574 CB LYS A 127 3.672 20.494 -4.502 1.00 0.00 C ATOM 575 CG LYS A 127 4.855 21.323 -5.035 1.00 0.00 C ATOM 576 CD LYS A 127 4.773 22.761 -4.506 1.00 0.00 C ATOM 577 CE LYS A 127 6.077 23.500 -4.833 1.00 0.00 C ATOM 578 NZ LYS A 127 6.430 24.459 -3.771 1.00 0.00 N ATOM 0 H LYS A 127 5.097 21.186 -2.584 1.00 0.00 H new ATOM 0 HA LYS A 127 3.279 18.958 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 127 3.211 19.941 -5.320 1.00 0.00 H new ATOM 0 HB3 LYS A 127 2.909 21.158 -4.096 1.00 0.00 H new ATOM 0 HG2 LYS A 127 5.796 20.867 -4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 127 4.844 21.327 -6.125 1.00 0.00 H new ATOM 0 HD2 LYS A 127 3.926 23.278 -4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 127 4.606 22.755 -3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 127 6.885 22.779 -4.958 1.00 0.00 H new ATOM 0 HE3 LYS A 127 5.971 24.027 -5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 7.457 24.624 -3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 5.934 25.358 -3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 6.149 24.073 -2.847 1.00 0.00 H new ATOM 592 N SER A 128 5.779 17.728 -3.073 1.00 0.00 N ATOM 593 CA SER A 128 6.780 16.752 -3.446 1.00 0.00 C ATOM 594 C SER A 128 6.120 15.401 -3.688 1.00 0.00 C ATOM 595 O SER A 128 6.446 14.721 -4.650 1.00 0.00 O ATOM 596 CB SER A 128 7.824 16.666 -2.333 1.00 0.00 C ATOM 597 OG SER A 128 7.190 16.395 -1.099 1.00 0.00 O ATOM 0 H SER A 128 5.595 17.768 -2.071 1.00 0.00 H new ATOM 0 HA SER A 128 7.274 17.052 -4.370 1.00 0.00 H new ATOM 0 HB2 SER A 128 8.547 15.882 -2.560 1.00 0.00 H new ATOM 0 HB3 SER A 128 8.378 17.602 -2.269 1.00 0.00 H new ATOM 0 HG SER A 128 7.845 16.029 -0.468 1.00 0.00 H new ATOM 603 N LEU A 129 5.184 15.009 -2.815 1.00 0.00 N ATOM 604 CA LEU A 129 4.489 13.740 -2.971 1.00 0.00 C ATOM 605 C LEU A 129 3.694 13.724 -4.281 1.00 0.00 C ATOM 606 O LEU A 129 3.334 12.661 -4.761 1.00 0.00 O ATOM 607 CB LEU A 129 3.623 13.411 -1.726 1.00 0.00 C ATOM 608 CG LEU A 129 2.350 14.291 -1.567 1.00 0.00 C ATOM 609 CD1 LEU A 129 2.684 15.788 -1.609 1.00 0.00 C ATOM 610 CD2 LEU A 129 1.302 13.955 -2.636 1.00 0.00 C ATOM 0 H LEU A 129 4.897 15.553 -2.001 1.00 0.00 H new ATOM 0 HA LEU A 129 5.227 12.940 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 129 3.321 12.365 -1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 129 4.238 13.522 -0.833 1.00 0.00 H new ATOM 0 HG LEU A 129 1.931 14.064 -0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 129 1.768 16.368 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 129 3.371 16.030 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 129 3.150 16.030 -2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 129 0.425 14.587 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 129 1.723 14.131 -3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 129 1.013 12.908 -2.545 1.00 0.00 H new ATOM 622 N ASP A 130 3.438 14.900 -4.868 1.00 0.00 N ATOM 623 CA ASP A 130 2.742 14.984 -6.142 1.00 0.00 C ATOM 624 C ASP A 130 3.634 14.400 -7.236 1.00 0.00 C ATOM 625 O ASP A 130 3.136 13.840 -8.211 1.00 0.00 O ATOM 626 CB ASP A 130 2.398 16.444 -6.443 1.00 0.00 C ATOM 627 CG ASP A 130 1.364 16.977 -5.460 1.00 0.00 C ATOM 628 OD1 ASP A 130 0.161 16.830 -5.766 1.00 0.00 O ATOM 629 OD2 ASP A 130 1.797 17.518 -4.421 1.00 0.00 O ATOM 0 H ASP A 130 3.706 15.802 -4.475 1.00 0.00 H new ATOM 0 HA ASP A 130 1.814 14.414 -6.101 1.00 0.00 H new ATOM 0 HB2 ASP A 130 3.301 17.052 -6.391 1.00 0.00 H new ATOM 0 HB3 ASP A 130 2.015 16.529 -7.460 1.00 0.00 H new ATOM 634 N ASP A 131 4.958 14.534 -7.065 1.00 0.00 N ATOM 635 CA ASP A 131 5.919 14.019 -8.020 1.00 0.00 C ATOM 636 C ASP A 131 5.980 12.495 -7.925 1.00 0.00 C ATOM 637 O ASP A 131 5.745 11.804 -8.916 1.00 0.00 O ATOM 638 CB ASP A 131 7.296 14.640 -7.746 1.00 0.00 C ATOM 639 CG ASP A 131 7.302 16.134 -8.050 1.00 0.00 C ATOM 640 OD1 ASP A 131 7.047 16.477 -9.225 1.00 0.00 O ATOM 641 OD2 ASP A 131 7.564 16.904 -7.101 1.00 0.00 O ATOM 0 H ASP A 131 5.379 15.001 -6.262 1.00 0.00 H new ATOM 0 HA ASP A 131 5.611 14.286 -9.031 1.00 0.00 H new ATOM 0 HB2 ASP A 131 7.569 14.478 -6.703 1.00 0.00 H new ATOM 0 HB3 ASP A 131 8.050 14.140 -8.354 1.00 0.00 H new ATOM 646 N PHE A 132 6.303 11.964 -6.732 1.00 0.00 N ATOM 647 CA PHE A 132 6.415 10.519 -6.541 1.00 0.00 C ATOM 648 C PHE A 132 5.081 9.934 -6.056 1.00 0.00 C ATOM 649 O PHE A 132 4.972 9.457 -4.926 1.00 0.00 O ATOM 650 CB PHE A 132 7.585 10.177 -5.592 1.00 0.00 C ATOM 651 CG PHE A 132 7.807 11.157 -4.456 1.00 0.00 C ATOM 652 CD1 PHE A 132 8.559 12.324 -4.672 1.00 0.00 C ATOM 653 CD2 PHE A 132 7.297 10.881 -3.177 1.00 0.00 C ATOM 654 CE1 PHE A 132 8.793 13.217 -3.614 1.00 0.00 C ATOM 655 CE2 PHE A 132 7.526 11.774 -2.120 1.00 0.00 C ATOM 656 CZ PHE A 132 8.274 12.944 -2.338 1.00 0.00 C ATOM 0 H PHE A 132 6.489 12.516 -5.894 1.00 0.00 H new ATOM 0 HA PHE A 132 6.641 10.055 -7.501 1.00 0.00 H new ATOM 0 HB2 PHE A 132 7.410 9.188 -5.168 1.00 0.00 H new ATOM 0 HB3 PHE A 132 8.501 10.114 -6.180 1.00 0.00 H new ATOM 0 HD1 PHE A 132 8.958 12.535 -5.653 1.00 0.00 H new ATOM 0 HD2 PHE A 132 6.727 9.979 -3.007 1.00 0.00 H new ATOM 0 HE1 PHE A 132 9.372 14.113 -3.781 1.00 0.00 H new ATOM 0 HE2 PHE A 132 7.128 11.563 -1.139 1.00 0.00 H new ATOM 0 HZ PHE A 132 8.449 13.633 -1.525 1.00 0.00 H new ATOM 666 N LEU A 133 4.080 9.959 -6.952 1.00 0.00 N ATOM 667 CA LEU A 133 2.753 9.379 -6.720 1.00 0.00 C ATOM 668 C LEU A 133 1.938 9.584 -8.002 1.00 0.00 C ATOM 669 O LEU A 133 1.824 10.711 -8.480 1.00 0.00 O ATOM 670 CB LEU A 133 2.061 10.048 -5.510 1.00 0.00 C ATOM 671 CG LEU A 133 1.155 9.056 -4.745 1.00 0.00 C ATOM 672 CD1 LEU A 133 0.260 8.265 -5.705 1.00 0.00 C ATOM 673 CD2 LEU A 133 2.012 8.085 -3.926 1.00 0.00 C ATOM 0 H LEU A 133 4.175 10.390 -7.871 1.00 0.00 H new ATOM 0 HA LEU A 133 2.835 8.318 -6.486 1.00 0.00 H new ATOM 0 HB2 LEU A 133 2.817 10.446 -4.833 1.00 0.00 H new ATOM 0 HB3 LEU A 133 1.465 10.893 -5.854 1.00 0.00 H new ATOM 0 HG LEU A 133 0.516 9.634 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 133 -0.365 7.576 -5.136 1.00 0.00 H new ATOM 0 HD12 LEU A 133 -0.374 8.954 -6.262 1.00 0.00 H new ATOM 0 HD13 LEU A 133 0.882 7.701 -6.400 1.00 0.00 H new ATOM 0 HD21 LEU A 133 1.364 7.391 -3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 133 2.669 7.528 -4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 133 2.613 8.645 -3.210 1.00 0.00 H new ATOM 685 N ILE A 134 1.385 8.500 -8.567 1.00 0.00 N ATOM 686 CA ILE A 134 0.628 8.580 -9.817 1.00 0.00 C ATOM 687 C ILE A 134 -0.792 9.104 -9.550 1.00 0.00 C ATOM 688 O ILE A 134 -1.770 8.424 -9.847 1.00 0.00 O ATOM 689 CB ILE A 134 0.586 7.190 -10.490 1.00 0.00 C ATOM 690 CG1 ILE A 134 1.978 6.524 -10.466 1.00 0.00 C ATOM 691 CG2 ILE A 134 0.108 7.332 -11.945 1.00 0.00 C ATOM 692 CD1 ILE A 134 3.055 7.465 -11.022 1.00 0.00 C ATOM 0 H ILE A 134 1.450 7.560 -8.175 1.00 0.00 H new ATOM 0 HA ILE A 134 1.122 9.279 -10.492 1.00 0.00 H new ATOM 0 HB ILE A 134 -0.109 6.560 -9.934 1.00 0.00 H new ATOM 0 HG12 ILE A 134 2.231 6.242 -9.444 1.00 0.00 H new ATOM 0 HG13 ILE A 134 1.955 5.606 -11.054 1.00 0.00 H new ATOM 0 HG21 ILE A 134 0.080 6.350 -12.416 1.00 0.00 H new ATOM 0 HG22 ILE A 134 -0.890 7.770 -11.959 1.00 0.00 H new ATOM 0 HG23 ILE A 134 0.795 7.977 -12.492 1.00 0.00 H new ATOM 0 HD11 ILE A 134 4.024 6.967 -10.992 1.00 0.00 H new ATOM 0 HD12 ILE A 134 2.813 7.726 -12.052 1.00 0.00 H new ATOM 0 HD13 ILE A 134 3.094 8.371 -10.417 1.00 0.00 H new ATOM 704 N LYS A 135 -0.891 10.324 -8.996 1.00 0.00 N ATOM 705 CA LYS A 135 -2.173 10.967 -8.711 1.00 0.00 C ATOM 706 C LYS A 135 -3.133 9.985 -8.023 1.00 0.00 C ATOM 707 O LYS A 135 -4.143 9.588 -8.605 1.00 0.00 O ATOM 708 CB LYS A 135 -2.763 11.504 -10.025 1.00 0.00 C ATOM 709 CG LYS A 135 -3.906 12.488 -9.734 1.00 0.00 C ATOM 710 CD LYS A 135 -3.344 13.895 -9.470 1.00 0.00 C ATOM 711 CE LYS A 135 -3.064 14.616 -10.794 1.00 0.00 C ATOM 712 NZ LYS A 135 -4.316 15.023 -11.459 1.00 0.00 N ATOM 0 H LYS A 135 -0.082 10.887 -8.735 1.00 0.00 H new ATOM 0 HA LYS A 135 -2.022 11.800 -8.024 1.00 0.00 H new ATOM 0 HB2 LYS A 135 -1.985 12.001 -10.604 1.00 0.00 H new ATOM 0 HB3 LYS A 135 -3.132 10.676 -10.631 1.00 0.00 H new ATOM 0 HG2 LYS A 135 -4.594 12.516 -10.579 1.00 0.00 H new ATOM 0 HG3 LYS A 135 -4.476 12.148 -8.869 1.00 0.00 H new ATOM 0 HD2 LYS A 135 -4.054 14.472 -8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 135 -2.426 13.823 -8.886 1.00 0.00 H new ATOM 0 HE2 LYS A 135 -2.446 15.495 -10.608 1.00 0.00 H new ATOM 0 HE3 LYS A 135 -2.496 13.961 -11.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 -4.112 15.766 -12.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 -4.737 14.202 -11.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 -4.983 15.388 -10.750 1.00 0.00 H new ATOM 726 N GLN A 136 -2.808 9.602 -6.780 1.00 0.00 N ATOM 727 CA GLN A 136 -3.621 8.671 -6.004 1.00 0.00 C ATOM 728 C GLN A 136 -3.731 7.334 -6.749 1.00 0.00 C ATOM 729 O GLN A 136 -2.655 6.796 -7.087 1.00 0.00 O ATOM 730 CB GLN A 136 -5.005 9.293 -5.745 1.00 0.00 C ATOM 731 CG GLN A 136 -5.698 8.575 -4.577 1.00 0.00 C ATOM 732 CD GLN A 136 -7.159 8.285 -4.905 1.00 0.00 C ATOM 733 OE1 GLN A 136 -8.061 8.828 -4.272 1.00 0.00 O ATOM 734 NE2 GLN A 136 -7.387 7.425 -5.895 1.00 0.00 N ATOM 735 OXT GLN A 136 -4.843 6.753 -6.721 1.00 0.00 O ATOM 0 H GLN A 136 -1.976 9.931 -6.291 1.00 0.00 H new ATOM 0 HA GLN A 136 -3.151 8.477 -5.040 1.00 0.00 H new ATOM 0 HB2 GLN A 136 -4.899 10.354 -5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 136 -5.619 9.219 -6.643 1.00 0.00 H new ATOM 0 HG2 GLN A 136 -5.178 7.642 -4.359 1.00 0.00 H new ATOM 0 HG3 GLN A 136 -5.638 9.191 -3.680 1.00 0.00 H new ATOM 0 HE21 GLN A 136 -6.604 7.000 -6.391 1.00 0.00 H new ATOM 0 HE22 GLN A 136 -8.345 7.191 -6.157 1.00 0.00 H new TER 744 GLN A 136