USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=13 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 97 SER OG : rot -109:sc= 0.848 USER MOD Set 1.2: A 136 GLN : amide:sc= 1.34 K(o=2.2,f=-0.34) USER MOD Single : A 91 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD Single : A 95 LYS NZ :NH3+ -163:sc= 1.03 (180deg=0.282) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc=-0.00564 USER MOD Single : A 102 ASN : amide:sc= -0.255 X(o=-0.26,f=-0.042) USER MOD Single : A 105 THR OG1 : rot 58:sc= 0.437 USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0.358 (180deg=0.358) USER MOD Single : A 107 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 THR OG1 : rot 180:sc= 0 USER MOD Single : A 111 GLN : amide:sc= 0.999 K(o=1,f=-0.0039) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 LYS NZ :NH3+ 170:sc= -0.0133 (180deg=-0.206) USER MOD Single : A 120 LYS NZ :NH3+ -176:sc= 0.503 (180deg=0.424) USER MOD Single : A 122 MET CE :methyl -161:sc= -0.0856 (180deg=-0.567) USER MOD Single : A 125 GLN : amide:sc= 1.16 K(o=1.2,f=-0.007) USER MOD Single : A 127 LYS NZ :NH3+ 170:sc= 1.31 (180deg=1.16) USER MOD Single : A 128 SER OG : rot 180:sc= 0 USER MOD Single : A 135 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -5.884 -7.904 2.313 1.00 0.00 N ATOM 2 CA ALA A 90 -6.767 -6.851 2.846 1.00 0.00 C ATOM 3 C ALA A 90 -6.120 -5.480 2.664 1.00 0.00 C ATOM 4 O ALA A 90 -6.562 -4.692 1.830 1.00 0.00 O ATOM 5 CB ALA A 90 -7.080 -7.110 4.323 1.00 0.00 C ATOM 0 HA ALA A 90 -7.705 -6.868 2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -7.733 -6.323 4.700 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -7.577 -8.074 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -6.153 -7.117 4.896 1.00 0.00 H new ATOM 13 N GLN A 91 -5.069 -5.197 3.444 1.00 0.00 N ATOM 14 CA GLN A 91 -4.367 -3.928 3.358 1.00 0.00 C ATOM 15 C GLN A 91 -3.601 -3.860 2.040 1.00 0.00 C ATOM 16 O GLN A 91 -3.099 -4.876 1.559 1.00 0.00 O ATOM 17 CB GLN A 91 -3.409 -3.784 4.550 1.00 0.00 C ATOM 18 CG GLN A 91 -4.169 -3.941 5.874 1.00 0.00 C ATOM 19 CD GLN A 91 -5.346 -2.977 5.955 1.00 0.00 C ATOM 20 OE1 GLN A 91 -6.498 -3.390 5.851 1.00 0.00 O ATOM 21 NE2 GLN A 91 -5.057 -1.689 6.141 1.00 0.00 N ATOM 0 H GLN A 91 -4.692 -5.838 4.142 1.00 0.00 H new ATOM 0 HA GLN A 91 -5.084 -3.108 3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -2.622 -4.536 4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -2.922 -2.809 4.517 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -4.528 -4.966 5.970 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -3.491 -3.761 6.708 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -4.085 -1.391 6.222 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -5.808 -1.002 6.202 1.00 0.00 H new ATOM 30 N ARG A 92 -3.514 -2.660 1.457 1.00 0.00 N ATOM 31 CA ARG A 92 -2.813 -2.459 0.199 1.00 0.00 C ATOM 32 C ARG A 92 -1.297 -2.697 0.372 1.00 0.00 C ATOM 33 O ARG A 92 -0.751 -3.540 -0.339 1.00 0.00 O ATOM 34 CB ARG A 92 -3.123 -1.063 -0.360 1.00 0.00 C ATOM 35 CG ARG A 92 -4.257 -1.147 -1.390 1.00 0.00 C ATOM 36 CD ARG A 92 -5.558 -1.585 -0.706 1.00 0.00 C ATOM 37 NE ARG A 92 -6.703 -1.461 -1.619 1.00 0.00 N ATOM 38 CZ ARG A 92 -7.331 -0.295 -1.865 1.00 0.00 C ATOM 39 NH1 ARG A 92 -6.896 0.841 -1.301 1.00 0.00 N ATOM 40 NH2 ARG A 92 -8.395 -0.270 -2.679 1.00 0.00 N ATOM 0 H ARG A 92 -3.926 -1.812 1.845 1.00 0.00 H new ATOM 0 HA ARG A 92 -3.166 -3.190 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 92 -3.407 -0.393 0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 92 -2.231 -0.642 -0.823 1.00 0.00 H new ATOM 0 HG2 ARG A 92 -4.397 -0.178 -1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 92 -3.994 -1.855 -2.176 1.00 0.00 H new ATOM 0 HD2 ARG A 92 -5.466 -2.618 -0.371 1.00 0.00 H new ATOM 0 HD3 ARG A 92 -5.729 -0.976 0.182 1.00 0.00 H new ATOM 0 HE ARG A 92 -7.039 -2.301 -2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 92 -6.085 0.825 -0.682 1.00 0.00 H new ATOM 0 HH12 ARG A 92 -7.376 1.721 -1.491 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -8.727 -1.132 -3.110 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -8.873 0.611 -2.867 1.00 0.00 H new ATOM 54 N PRO A 93 -0.585 -1.993 1.302 1.00 0.00 N ATOM 55 CA PRO A 93 -1.111 -0.957 2.189 1.00 0.00 C ATOM 56 C PRO A 93 -1.233 0.382 1.459 1.00 0.00 C ATOM 57 O PRO A 93 -2.164 1.145 1.711 1.00 0.00 O ATOM 58 CB PRO A 93 -0.082 -0.847 3.315 1.00 0.00 C ATOM 59 CG PRO A 93 1.210 -1.475 2.780 1.00 0.00 C ATOM 60 CD PRO A 93 0.827 -2.237 1.509 1.00 0.00 C ATOM 0 HA PRO A 93 -2.108 -1.206 2.553 1.00 0.00 H new ATOM 0 HB2 PRO A 93 0.079 0.194 3.595 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -0.426 -1.368 4.209 1.00 0.00 H new ATOM 0 HG2 PRO A 93 1.954 -0.708 2.564 1.00 0.00 H new ATOM 0 HG3 PRO A 93 1.650 -2.146 3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 93 1.411 -1.890 0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 93 1.026 -3.303 1.619 1.00 0.00 H new ATOM 68 N ALA A 94 -0.286 0.661 0.556 1.00 0.00 N ATOM 69 CA ALA A 94 -0.272 1.894 -0.214 1.00 0.00 C ATOM 70 C ALA A 94 0.677 1.734 -1.396 1.00 0.00 C ATOM 71 O ALA A 94 1.376 0.723 -1.498 1.00 0.00 O ATOM 72 CB ALA A 94 0.174 3.052 0.684 1.00 0.00 C ATOM 0 H ALA A 94 0.489 0.033 0.344 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.271 2.112 -0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.185 3.977 0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.520 3.153 1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.175 2.851 1.066 1.00 0.00 H new ATOM 78 N LYS A 95 0.705 2.733 -2.289 1.00 0.00 N ATOM 79 CA LYS A 95 1.579 2.709 -3.449 1.00 0.00 C ATOM 80 C LYS A 95 2.179 4.098 -3.654 1.00 0.00 C ATOM 81 O LYS A 95 1.473 5.039 -4.011 1.00 0.00 O ATOM 82 CB LYS A 95 0.795 2.256 -4.686 1.00 0.00 C ATOM 83 CG LYS A 95 1.778 1.724 -5.736 1.00 0.00 C ATOM 84 CD LYS A 95 1.053 1.464 -7.061 1.00 0.00 C ATOM 85 CE LYS A 95 0.716 2.793 -7.744 1.00 0.00 C ATOM 86 NZ LYS A 95 0.563 2.616 -9.199 1.00 0.00 N ATOM 0 H LYS A 95 0.125 3.569 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 95 2.390 1.999 -3.288 1.00 0.00 H new ATOM 0 HB2 LYS A 95 0.079 1.480 -4.414 1.00 0.00 H new ATOM 0 HB3 LYS A 95 0.223 3.089 -5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 95 2.582 2.444 -5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 95 2.239 0.803 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 95 1.680 0.858 -7.715 1.00 0.00 H new ATOM 0 HD3 LYS A 95 0.140 0.897 -6.880 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -0.205 3.198 -7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 95 1.504 3.519 -7.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 0.623 3.542 -9.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 1.319 1.997 -9.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -0.361 2.184 -9.401 1.00 0.00 H new ATOM 100 N TYR A 96 3.486 4.211 -3.424 1.00 0.00 N ATOM 101 CA TYR A 96 4.211 5.460 -3.573 1.00 0.00 C ATOM 102 C TYR A 96 5.674 5.156 -3.806 1.00 0.00 C ATOM 103 O TYR A 96 6.168 4.103 -3.404 1.00 0.00 O ATOM 104 CB TYR A 96 4.021 6.329 -2.323 1.00 0.00 C ATOM 105 CG TYR A 96 2.931 7.361 -2.473 1.00 0.00 C ATOM 106 CD1 TYR A 96 3.082 8.396 -3.404 1.00 0.00 C ATOM 107 CD2 TYR A 96 1.769 7.291 -1.681 1.00 0.00 C ATOM 108 CE1 TYR A 96 2.082 9.365 -3.549 1.00 0.00 C ATOM 109 CE2 TYR A 96 0.764 8.260 -1.827 1.00 0.00 C ATOM 110 CZ TYR A 96 0.920 9.299 -2.761 1.00 0.00 C ATOM 111 OH TYR A 96 -0.056 10.240 -2.902 1.00 0.00 O ATOM 0 H TYR A 96 4.071 3.430 -3.127 1.00 0.00 H new ATOM 0 HA TYR A 96 3.825 6.015 -4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 96 3.789 5.686 -1.474 1.00 0.00 H new ATOM 0 HB3 TYR A 96 4.960 6.833 -2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 96 3.973 8.447 -4.012 1.00 0.00 H new ATOM 0 HD2 TYR A 96 1.651 6.493 -0.963 1.00 0.00 H new ATOM 0 HE1 TYR A 96 2.203 10.163 -4.266 1.00 0.00 H new ATOM 0 HE2 TYR A 96 -0.129 8.207 -1.222 1.00 0.00 H new ATOM 0 HH TYR A 96 -0.790 10.045 -2.283 1.00 0.00 H new ATOM 121 N SER A 97 6.354 6.083 -4.469 1.00 0.00 N ATOM 122 CA SER A 97 7.746 5.936 -4.819 1.00 0.00 C ATOM 123 C SER A 97 8.642 6.319 -3.639 1.00 0.00 C ATOM 124 O SER A 97 8.363 7.291 -2.937 1.00 0.00 O ATOM 125 CB SER A 97 8.019 6.838 -6.015 1.00 0.00 C ATOM 126 OG SER A 97 7.097 6.552 -7.048 1.00 0.00 O ATOM 0 H SER A 97 5.943 6.964 -4.778 1.00 0.00 H new ATOM 0 HA SER A 97 7.966 4.898 -5.070 1.00 0.00 H new ATOM 0 HB2 SER A 97 7.936 7.884 -5.720 1.00 0.00 H new ATOM 0 HB3 SER A 97 9.038 6.687 -6.372 1.00 0.00 H new ATOM 0 HG SER A 97 7.559 6.095 -7.781 1.00 0.00 H new ATOM 132 N TYR A 98 9.725 5.553 -3.433 1.00 0.00 N ATOM 133 CA TYR A 98 10.681 5.815 -2.366 1.00 0.00 C ATOM 134 C TYR A 98 12.094 5.575 -2.894 1.00 0.00 C ATOM 135 O TYR A 98 12.585 4.448 -2.872 1.00 0.00 O ATOM 136 CB TYR A 98 10.374 4.905 -1.171 1.00 0.00 C ATOM 137 CG TYR A 98 11.265 5.154 0.030 1.00 0.00 C ATOM 138 CD1 TYR A 98 10.939 6.166 0.950 1.00 0.00 C ATOM 139 CD2 TYR A 98 12.416 4.370 0.230 1.00 0.00 C ATOM 140 CE1 TYR A 98 11.760 6.389 2.069 1.00 0.00 C ATOM 141 CE2 TYR A 98 13.237 4.595 1.347 1.00 0.00 C ATOM 142 CZ TYR A 98 12.910 5.603 2.264 1.00 0.00 C ATOM 143 OH TYR A 98 13.709 5.822 3.347 1.00 0.00 O ATOM 0 H TYR A 98 9.955 4.739 -4.004 1.00 0.00 H new ATOM 0 HA TYR A 98 10.605 6.850 -2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 98 9.334 5.046 -0.876 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.479 3.865 -1.481 1.00 0.00 H new ATOM 0 HD1 TYR A 98 10.058 6.772 0.797 1.00 0.00 H new ATOM 0 HD2 TYR A 98 12.669 3.594 -0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 98 11.508 7.163 2.778 1.00 0.00 H new ATOM 0 HE2 TYR A 98 14.120 3.992 1.499 1.00 0.00 H new ATOM 0 HH TYR A 98 14.460 5.192 3.332 1.00 0.00 H new ATOM 153 N VAL A 99 12.743 6.644 -3.373 1.00 0.00 N ATOM 154 CA VAL A 99 14.094 6.565 -3.911 1.00 0.00 C ATOM 155 C VAL A 99 15.057 7.223 -2.928 1.00 0.00 C ATOM 156 O VAL A 99 15.432 8.383 -3.100 1.00 0.00 O ATOM 157 CB VAL A 99 14.139 7.252 -5.287 1.00 0.00 C ATOM 158 CG1 VAL A 99 15.516 7.037 -5.927 1.00 0.00 C ATOM 159 CG2 VAL A 99 13.059 6.658 -6.198 1.00 0.00 C ATOM 0 H VAL A 99 12.342 7.582 -3.396 1.00 0.00 H new ATOM 0 HA VAL A 99 14.392 5.525 -4.044 1.00 0.00 H new ATOM 0 HB VAL A 99 13.959 8.319 -5.158 1.00 0.00 H new ATOM 0 HG11 VAL A 99 15.545 7.525 -6.901 1.00 0.00 H new ATOM 0 HG12 VAL A 99 16.286 7.464 -5.285 1.00 0.00 H new ATOM 0 HG13 VAL A 99 15.697 5.969 -6.050 1.00 0.00 H new ATOM 0 HG21 VAL A 99 13.094 7.147 -7.171 1.00 0.00 H new ATOM 0 HG22 VAL A 99 13.235 5.590 -6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 99 12.078 6.814 -5.749 1.00 0.00 H new ATOM 169 N ASP A 100 15.452 6.474 -1.893 1.00 0.00 N ATOM 170 CA ASP A 100 16.355 6.974 -0.863 1.00 0.00 C ATOM 171 C ASP A 100 17.330 5.867 -0.468 1.00 0.00 C ATOM 172 O ASP A 100 17.456 4.870 -1.178 1.00 0.00 O ATOM 173 CB ASP A 100 15.534 7.432 0.353 1.00 0.00 C ATOM 174 CG ASP A 100 14.485 8.467 -0.036 1.00 0.00 C ATOM 175 OD1 ASP A 100 14.836 9.667 -0.007 1.00 0.00 O ATOM 176 OD2 ASP A 100 13.352 8.040 -0.352 1.00 0.00 O ATOM 0 H ASP A 100 15.154 5.509 -1.750 1.00 0.00 H new ATOM 0 HA ASP A 100 16.923 7.823 -1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 100 15.045 6.571 0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 100 16.201 7.854 1.105 1.00 0.00 H new ATOM 181 N GLU A 101 18.017 6.049 0.673 1.00 0.00 N ATOM 182 CA GLU A 101 18.967 5.070 1.186 1.00 0.00 C ATOM 183 C GLU A 101 20.011 4.745 0.114 1.00 0.00 C ATOM 184 O GLU A 101 19.969 3.679 -0.498 1.00 0.00 O ATOM 185 CB GLU A 101 18.198 3.820 1.644 1.00 0.00 C ATOM 186 CG GLU A 101 19.116 2.896 2.451 1.00 0.00 C ATOM 187 CD GLU A 101 18.303 1.925 3.300 1.00 0.00 C ATOM 188 OE1 GLU A 101 17.122 1.701 2.947 1.00 0.00 O ATOM 189 OE2 GLU A 101 18.871 1.427 4.295 1.00 0.00 O ATOM 0 H GLU A 101 17.924 6.879 1.258 1.00 0.00 H new ATOM 0 HA GLU A 101 19.503 5.473 2.045 1.00 0.00 H new ATOM 0 HB2 GLU A 101 17.342 4.114 2.251 1.00 0.00 H new ATOM 0 HB3 GLU A 101 17.806 3.288 0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 101 19.763 2.339 1.774 1.00 0.00 H new ATOM 0 HG3 GLU A 101 19.764 3.492 3.094 1.00 0.00 H new ATOM 196 N ASN A 102 20.945 5.692 -0.102 1.00 0.00 N ATOM 197 CA ASN A 102 22.014 5.576 -1.102 1.00 0.00 C ATOM 198 C ASN A 102 21.434 5.762 -2.505 1.00 0.00 C ATOM 199 O ASN A 102 21.787 6.712 -3.200 1.00 0.00 O ATOM 200 CB ASN A 102 22.756 4.232 -0.982 1.00 0.00 C ATOM 201 CG ASN A 102 23.179 3.958 0.458 1.00 0.00 C ATOM 202 OD1 ASN A 102 24.172 4.507 0.930 1.00 0.00 O ATOM 203 ND2 ASN A 102 22.427 3.106 1.155 1.00 0.00 N ATOM 0 H ASN A 102 20.975 6.567 0.421 1.00 0.00 H new ATOM 0 HA ASN A 102 22.746 6.362 -0.917 1.00 0.00 H new ATOM 0 HB2 ASN A 102 22.112 3.426 -1.333 1.00 0.00 H new ATOM 0 HB3 ASN A 102 23.635 4.241 -1.626 1.00 0.00 H new ATOM 0 HD21 ASN A 102 22.668 2.886 2.122 1.00 0.00 H new ATOM 0 HD22 ASN A 102 21.611 2.674 0.722 1.00 0.00 H new ATOM 210 N GLY A 103 20.541 4.859 -2.916 1.00 0.00 N ATOM 211 CA GLY A 103 19.907 4.931 -4.220 1.00 0.00 C ATOM 212 C GLY A 103 19.043 3.695 -4.448 1.00 0.00 C ATOM 213 O GLY A 103 19.030 3.140 -5.545 1.00 0.00 O ATOM 0 H GLY A 103 20.243 4.063 -2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 103 19.295 5.830 -4.287 1.00 0.00 H new ATOM 0 HA3 GLY A 103 20.666 5.003 -4.999 1.00 0.00 H new ATOM 217 N GLU A 104 18.324 3.267 -3.403 1.00 0.00 N ATOM 218 CA GLU A 104 17.468 2.097 -3.480 1.00 0.00 C ATOM 219 C GLU A 104 16.064 2.521 -3.898 1.00 0.00 C ATOM 220 O GLU A 104 15.365 3.196 -3.145 1.00 0.00 O ATOM 221 CB GLU A 104 17.445 1.396 -2.116 1.00 0.00 C ATOM 222 CG GLU A 104 18.550 0.334 -2.054 1.00 0.00 C ATOM 223 CD GLU A 104 18.075 -0.987 -2.655 1.00 0.00 C ATOM 224 OE1 GLU A 104 17.430 -0.931 -3.728 1.00 0.00 O ATOM 225 OE2 GLU A 104 18.352 -2.031 -2.030 1.00 0.00 O ATOM 0 H GLU A 104 18.325 3.724 -2.491 1.00 0.00 H new ATOM 0 HA GLU A 104 17.853 1.399 -4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 104 17.586 2.127 -1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 104 16.473 0.931 -1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.429 0.687 -2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.852 0.179 -1.018 1.00 0.00 H new ATOM 232 N THR A 105 15.659 2.121 -5.108 1.00 0.00 N ATOM 233 CA THR A 105 14.351 2.458 -5.643 1.00 0.00 C ATOM 234 C THR A 105 13.297 1.507 -5.074 1.00 0.00 C ATOM 235 O THR A 105 12.944 0.517 -5.718 1.00 0.00 O ATOM 236 CB THR A 105 14.399 2.362 -7.174 1.00 0.00 C ATOM 237 OG1 THR A 105 14.916 1.103 -7.552 1.00 0.00 O ATOM 238 CG2 THR A 105 15.295 3.467 -7.738 1.00 0.00 C ATOM 0 H THR A 105 16.232 1.557 -5.736 1.00 0.00 H new ATOM 0 HA THR A 105 14.082 3.475 -5.357 1.00 0.00 H new ATOM 0 HB THR A 105 13.390 2.479 -7.570 1.00 0.00 H new ATOM 0 HG1 THR A 105 14.361 0.393 -7.168 1.00 0.00 H new ATOM 0 HG21 THR A 105 15.324 3.392 -8.825 1.00 0.00 H new ATOM 0 HG22 THR A 105 14.896 4.440 -7.452 1.00 0.00 H new ATOM 0 HG23 THR A 105 16.304 3.356 -7.340 1.00 0.00 H new ATOM 246 N LYS A 106 12.796 1.810 -3.869 1.00 0.00 N ATOM 247 CA LYS A 106 11.768 0.996 -3.229 1.00 0.00 C ATOM 248 C LYS A 106 10.422 1.715 -3.327 1.00 0.00 C ATOM 249 O LYS A 106 10.282 2.691 -4.071 1.00 0.00 O ATOM 250 CB LYS A 106 12.127 0.743 -1.753 1.00 0.00 C ATOM 251 CG LYS A 106 13.582 0.288 -1.604 1.00 0.00 C ATOM 252 CD LYS A 106 13.839 -0.970 -2.444 1.00 0.00 C ATOM 253 CE LYS A 106 14.933 -1.816 -1.781 1.00 0.00 C ATOM 254 NZ LYS A 106 15.616 -2.671 -2.765 1.00 0.00 N ATOM 0 H LYS A 106 13.091 2.618 -3.320 1.00 0.00 H new ATOM 0 HA LYS A 106 11.704 0.034 -3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 106 11.968 1.654 -1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 106 11.462 -0.016 -1.340 1.00 0.00 H new ATOM 0 HG2 LYS A 106 14.253 1.087 -1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 106 13.800 0.084 -0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 106 12.922 -1.551 -2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.143 -0.690 -3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 106 15.659 -1.162 -1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 106 14.493 -2.436 -1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 16.350 -3.231 -2.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 14.926 -3.311 -3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 16.055 -2.076 -3.496 1.00 0.00 H new ATOM 268 N THR A 107 9.435 1.229 -2.567 1.00 0.00 N ATOM 269 CA THR A 107 8.106 1.818 -2.537 1.00 0.00 C ATOM 270 C THR A 107 7.627 1.894 -1.087 1.00 0.00 C ATOM 271 O THR A 107 8.186 1.225 -0.215 1.00 0.00 O ATOM 272 CB THR A 107 7.151 0.967 -3.387 1.00 0.00 C ATOM 273 OG1 THR A 107 7.345 -0.402 -3.095 1.00 0.00 O ATOM 274 CG2 THR A 107 7.424 1.206 -4.874 1.00 0.00 C ATOM 0 H THR A 107 9.542 0.417 -1.959 1.00 0.00 H new ATOM 0 HA THR A 107 8.129 2.826 -2.952 1.00 0.00 H new ATOM 0 HB THR A 107 6.124 1.250 -3.155 1.00 0.00 H new ATOM 0 HG1 THR A 107 6.733 -0.942 -3.638 1.00 0.00 H new ATOM 0 HG21 THR A 107 6.743 0.599 -5.471 1.00 0.00 H new ATOM 0 HG22 THR A 107 7.271 2.260 -5.107 1.00 0.00 H new ATOM 0 HG23 THR A 107 8.453 0.929 -5.104 1.00 0.00 H new ATOM 282 N TRP A 108 6.596 2.714 -0.832 1.00 0.00 N ATOM 283 CA TRP A 108 6.054 2.894 0.514 1.00 0.00 C ATOM 284 C TRP A 108 5.258 1.655 0.930 1.00 0.00 C ATOM 285 O TRP A 108 4.030 1.691 0.992 1.00 0.00 O ATOM 286 CB TRP A 108 5.166 4.143 0.546 1.00 0.00 C ATOM 287 CG TRP A 108 5.891 5.453 0.430 1.00 0.00 C ATOM 288 CD1 TRP A 108 6.783 5.781 -0.520 1.00 0.00 C ATOM 289 CD2 TRP A 108 5.789 6.638 1.281 1.00 0.00 C ATOM 290 NE1 TRP A 108 7.249 7.060 -0.345 1.00 0.00 N ATOM 291 CE2 TRP A 108 6.670 7.644 0.765 1.00 0.00 C ATOM 292 CE3 TRP A 108 5.045 6.975 2.438 1.00 0.00 C ATOM 293 CZ2 TRP A 108 6.805 8.900 1.361 1.00 0.00 C ATOM 294 CZ3 TRP A 108 5.176 8.246 3.040 1.00 0.00 C ATOM 295 CH2 TRP A 108 6.055 9.204 2.501 1.00 0.00 C ATOM 0 H TRP A 108 6.122 3.264 -1.548 1.00 0.00 H new ATOM 0 HA TRP A 108 6.874 3.027 1.220 1.00 0.00 H new ATOM 0 HB2 TRP A 108 4.443 4.074 -0.266 1.00 0.00 H new ATOM 0 HB3 TRP A 108 4.600 4.142 1.478 1.00 0.00 H new ATOM 0 HD1 TRP A 108 7.093 5.123 -1.318 1.00 0.00 H new ATOM 0 HE1 TRP A 108 7.930 7.517 -0.952 1.00 0.00 H new ATOM 0 HE3 TRP A 108 4.368 6.250 2.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 7.483 9.630 0.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 4.597 8.484 3.920 1.00 0.00 H new ATOM 0 HH2 TRP A 108 6.150 10.173 2.968 1.00 0.00 H new ATOM 306 N THR A 109 5.973 0.566 1.215 1.00 0.00 N ATOM 307 CA THR A 109 5.372 -0.692 1.640 1.00 0.00 C ATOM 308 C THR A 109 6.486 -1.670 2.025 1.00 0.00 C ATOM 309 O THR A 109 6.329 -2.453 2.958 1.00 0.00 O ATOM 310 CB THR A 109 4.471 -1.269 0.527 1.00 0.00 C ATOM 311 OG1 THR A 109 4.017 -2.553 0.901 1.00 0.00 O ATOM 312 CG2 THR A 109 5.235 -1.369 -0.798 1.00 0.00 C ATOM 0 H THR A 109 6.991 0.535 1.156 1.00 0.00 H new ATOM 0 HA THR A 109 4.737 -0.522 2.509 1.00 0.00 H new ATOM 0 HB THR A 109 3.622 -0.599 0.392 1.00 0.00 H new ATOM 0 HG1 THR A 109 3.444 -2.916 0.194 1.00 0.00 H new ATOM 0 HG21 THR A 109 4.579 -1.778 -1.566 1.00 0.00 H new ATOM 0 HG22 THR A 109 5.572 -0.377 -1.099 1.00 0.00 H new ATOM 0 HG23 THR A 109 6.098 -2.023 -0.672 1.00 0.00 H new ATOM 320 N GLY A 110 7.614 -1.615 1.302 1.00 0.00 N ATOM 321 CA GLY A 110 8.757 -2.468 1.579 1.00 0.00 C ATOM 322 C GLY A 110 9.676 -1.776 2.580 1.00 0.00 C ATOM 323 O GLY A 110 9.834 -0.559 2.527 1.00 0.00 O ATOM 0 H GLY A 110 7.750 -0.979 0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 110 8.422 -3.425 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 110 9.299 -2.679 0.657 1.00 0.00 H new ATOM 327 N GLN A 111 10.273 -2.559 3.492 1.00 0.00 N ATOM 328 CA GLN A 111 11.168 -2.035 4.520 1.00 0.00 C ATOM 329 C GLN A 111 10.432 -0.997 5.372 1.00 0.00 C ATOM 330 O GLN A 111 10.534 0.204 5.126 1.00 0.00 O ATOM 331 CB GLN A 111 12.428 -1.441 3.866 1.00 0.00 C ATOM 332 CG GLN A 111 13.426 -1.023 4.954 1.00 0.00 C ATOM 333 CD GLN A 111 14.768 -0.614 4.352 1.00 0.00 C ATOM 334 OE1 GLN A 111 15.804 -1.156 4.726 1.00 0.00 O ATOM 335 NE2 GLN A 111 14.747 0.342 3.425 1.00 0.00 N ATOM 0 H GLN A 111 10.145 -3.570 3.533 1.00 0.00 H new ATOM 0 HA GLN A 111 11.484 -2.845 5.178 1.00 0.00 H new ATOM 0 HB2 GLN A 111 12.885 -2.174 3.202 1.00 0.00 H new ATOM 0 HB3 GLN A 111 12.160 -0.580 3.254 1.00 0.00 H new ATOM 0 HG2 GLN A 111 13.015 -0.192 5.527 1.00 0.00 H new ATOM 0 HG3 GLN A 111 13.574 -1.848 5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 111 13.861 0.763 3.147 1.00 0.00 H new ATOM 0 HE22 GLN A 111 15.617 0.653 2.993 1.00 0.00 H new ATOM 344 N GLY A 112 9.690 -1.472 6.385 1.00 0.00 N ATOM 345 CA GLY A 112 8.945 -0.599 7.279 1.00 0.00 C ATOM 346 C GLY A 112 9.900 0.101 8.246 1.00 0.00 C ATOM 347 O GLY A 112 9.937 -0.224 9.430 1.00 0.00 O ATOM 0 H GLY A 112 9.596 -2.465 6.599 1.00 0.00 H new ATOM 0 HA2 GLY A 112 8.393 0.142 6.700 1.00 0.00 H new ATOM 0 HA3 GLY A 112 8.210 -1.179 7.837 1.00 0.00 H new ATOM 351 N ARG A 113 10.672 1.059 7.726 1.00 0.00 N ATOM 352 CA ARG A 113 11.635 1.805 8.515 1.00 0.00 C ATOM 353 C ARG A 113 11.900 3.144 7.830 1.00 0.00 C ATOM 354 O ARG A 113 12.561 3.190 6.792 1.00 0.00 O ATOM 355 CB ARG A 113 12.923 0.974 8.641 1.00 0.00 C ATOM 356 CG ARG A 113 14.013 1.766 9.386 1.00 0.00 C ATOM 357 CD ARG A 113 15.314 1.743 8.577 1.00 0.00 C ATOM 358 NE ARG A 113 15.126 2.379 7.264 1.00 0.00 N ATOM 359 CZ ARG A 113 15.955 2.194 6.223 1.00 0.00 C ATOM 360 NH1 ARG A 113 17.069 1.466 6.366 1.00 0.00 N ATOM 361 NH2 ARG A 113 15.662 2.741 5.039 1.00 0.00 N ATOM 0 H ARG A 113 10.641 1.334 6.744 1.00 0.00 H new ATOM 0 HA ARG A 113 11.253 2.000 9.517 1.00 0.00 H new ATOM 0 HB2 ARG A 113 12.712 0.047 9.174 1.00 0.00 H new ATOM 0 HB3 ARG A 113 13.281 0.698 7.649 1.00 0.00 H new ATOM 0 HG2 ARG A 113 13.687 2.795 9.540 1.00 0.00 H new ATOM 0 HG3 ARG A 113 14.180 1.334 10.373 1.00 0.00 H new ATOM 0 HD2 ARG A 113 16.099 2.261 9.128 1.00 0.00 H new ATOM 0 HD3 ARG A 113 15.646 0.713 8.443 1.00 0.00 H new ATOM 0 HE ARG A 113 14.322 2.994 7.137 1.00 0.00 H new ATOM 0 HH11 ARG A 113 17.293 1.048 7.269 1.00 0.00 H new ATOM 0 HH12 ARG A 113 17.694 1.329 5.572 1.00 0.00 H new ATOM 0 HH21 ARG A 113 14.813 3.295 4.929 1.00 0.00 H new ATOM 0 HH22 ARG A 113 16.288 2.604 4.245 1.00 0.00 H new ATOM 375 N THR A 114 11.383 4.230 8.414 1.00 0.00 N ATOM 376 CA THR A 114 11.562 5.567 7.869 1.00 0.00 C ATOM 377 C THR A 114 12.758 6.241 8.555 1.00 0.00 C ATOM 378 O THR A 114 12.710 6.473 9.762 1.00 0.00 O ATOM 379 CB THR A 114 10.283 6.376 8.104 1.00 0.00 C ATOM 380 OG1 THR A 114 9.177 5.669 7.585 1.00 0.00 O ATOM 381 CG2 THR A 114 10.393 7.733 7.404 1.00 0.00 C ATOM 0 H THR A 114 10.833 4.201 9.272 1.00 0.00 H new ATOM 0 HA THR A 114 11.758 5.514 6.798 1.00 0.00 H new ATOM 0 HB THR A 114 10.148 6.532 9.174 1.00 0.00 H new ATOM 0 HG1 THR A 114 8.358 6.186 7.737 1.00 0.00 H new ATOM 0 HG21 THR A 114 9.481 8.305 7.574 1.00 0.00 H new ATOM 0 HG22 THR A 114 11.245 8.281 7.805 1.00 0.00 H new ATOM 0 HG23 THR A 114 10.531 7.580 6.334 1.00 0.00 H new ATOM 389 N PRO A 115 13.835 6.562 7.802 1.00 0.00 N ATOM 390 CA PRO A 115 15.002 7.213 8.356 1.00 0.00 C ATOM 391 C PRO A 115 14.664 8.658 8.740 1.00 0.00 C ATOM 392 O PRO A 115 14.362 8.938 9.897 1.00 0.00 O ATOM 393 CB PRO A 115 16.071 7.146 7.256 1.00 0.00 C ATOM 394 CG PRO A 115 15.353 6.714 5.973 1.00 0.00 C ATOM 395 CD PRO A 115 13.940 6.292 6.382 1.00 0.00 C ATOM 0 HA PRO A 115 15.357 6.731 9.267 1.00 0.00 H new ATOM 0 HB2 PRO A 115 16.552 8.115 7.123 1.00 0.00 H new ATOM 0 HB3 PRO A 115 16.854 6.435 7.520 1.00 0.00 H new ATOM 0 HG2 PRO A 115 15.320 7.532 5.254 1.00 0.00 H new ATOM 0 HG3 PRO A 115 15.880 5.889 5.493 1.00 0.00 H new ATOM 0 HD2 PRO A 115 13.189 6.850 5.823 1.00 0.00 H new ATOM 0 HD3 PRO A 115 13.773 5.235 6.173 1.00 0.00 H new ATOM 403 N ALA A 116 14.717 9.569 7.757 1.00 0.00 N ATOM 404 CA ALA A 116 14.427 10.982 7.968 1.00 0.00 C ATOM 405 C ALA A 116 14.468 11.700 6.618 1.00 0.00 C ATOM 406 O ALA A 116 15.083 12.758 6.493 1.00 0.00 O ATOM 407 CB ALA A 116 15.457 11.589 8.932 1.00 0.00 C ATOM 0 H ALA A 116 14.963 9.339 6.794 1.00 0.00 H new ATOM 0 HA ALA A 116 13.437 11.098 8.409 1.00 0.00 H new ATOM 0 HB1 ALA A 116 15.234 12.645 9.085 1.00 0.00 H new ATOM 0 HB2 ALA A 116 15.413 11.067 9.888 1.00 0.00 H new ATOM 0 HB3 ALA A 116 16.456 11.487 8.508 1.00 0.00 H new ATOM 413 N VAL A 117 13.816 11.108 5.609 1.00 0.00 N ATOM 414 CA VAL A 117 13.792 11.663 4.259 1.00 0.00 C ATOM 415 C VAL A 117 12.417 12.255 3.949 1.00 0.00 C ATOM 416 O VAL A 117 12.310 13.160 3.128 1.00 0.00 O ATOM 417 CB VAL A 117 14.166 10.573 3.239 1.00 0.00 C ATOM 418 CG1 VAL A 117 15.632 10.175 3.434 1.00 0.00 C ATOM 419 CG2 VAL A 117 13.273 9.339 3.410 1.00 0.00 C ATOM 0 H VAL A 117 13.295 10.237 5.709 1.00 0.00 H new ATOM 0 HA VAL A 117 14.525 12.467 4.191 1.00 0.00 H new ATOM 0 HB VAL A 117 14.019 10.970 2.235 1.00 0.00 H new ATOM 0 HG11 VAL A 117 15.899 9.403 2.712 1.00 0.00 H new ATOM 0 HG12 VAL A 117 16.269 11.047 3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 117 15.774 9.791 4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 117 13.555 8.582 2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 117 13.397 8.937 4.415 1.00 0.00 H new ATOM 0 HG23 VAL A 117 12.231 9.620 3.258 1.00 0.00 H new ATOM 429 N ILE A 118 11.366 11.744 4.608 1.00 0.00 N ATOM 430 CA ILE A 118 10.010 12.235 4.385 1.00 0.00 C ATOM 431 C ILE A 118 9.957 13.739 4.652 1.00 0.00 C ATOM 432 O ILE A 118 9.432 14.488 3.838 1.00 0.00 O ATOM 433 CB ILE A 118 9.020 11.474 5.284 1.00 0.00 C ATOM 434 CG1 ILE A 118 8.962 10.003 4.840 1.00 0.00 C ATOM 435 CG2 ILE A 118 7.624 12.110 5.166 1.00 0.00 C ATOM 436 CD1 ILE A 118 7.884 9.249 5.625 1.00 0.00 C ATOM 0 H ILE A 118 11.435 10.994 5.296 1.00 0.00 H new ATOM 0 HA ILE A 118 9.724 12.061 3.348 1.00 0.00 H new ATOM 0 HB ILE A 118 9.350 11.527 6.322 1.00 0.00 H new ATOM 0 HG12 ILE A 118 8.749 9.947 3.772 1.00 0.00 H new ATOM 0 HG13 ILE A 118 9.932 9.531 4.997 1.00 0.00 H new ATOM 0 HG21 ILE A 118 6.923 11.570 5.803 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.671 13.153 5.480 1.00 0.00 H new ATOM 0 HG23 ILE A 118 7.287 12.058 4.131 1.00 0.00 H new ATOM 0 HD11 ILE A 118 7.856 8.209 5.298 1.00 0.00 H new ATOM 0 HD12 ILE A 118 8.114 9.289 6.690 1.00 0.00 H new ATOM 0 HD13 ILE A 118 6.913 9.711 5.446 1.00 0.00 H new ATOM 448 N LYS A 119 10.503 14.177 5.794 1.00 0.00 N ATOM 449 CA LYS A 119 10.512 15.589 6.152 1.00 0.00 C ATOM 450 C LYS A 119 11.182 16.404 5.042 1.00 0.00 C ATOM 451 O LYS A 119 10.682 17.459 4.659 1.00 0.00 O ATOM 452 CB LYS A 119 11.250 15.763 7.489 1.00 0.00 C ATOM 453 CG LYS A 119 11.388 17.255 7.857 1.00 0.00 C ATOM 454 CD LYS A 119 10.013 17.956 7.917 1.00 0.00 C ATOM 455 CE LYS A 119 9.071 17.248 8.905 1.00 0.00 C ATOM 456 NZ LYS A 119 9.675 17.142 10.246 1.00 0.00 N ATOM 0 H LYS A 119 10.943 13.567 6.483 1.00 0.00 H new ATOM 0 HA LYS A 119 9.490 15.952 6.265 1.00 0.00 H new ATOM 0 HB2 LYS A 119 10.709 15.239 8.277 1.00 0.00 H new ATOM 0 HB3 LYS A 119 12.238 15.308 7.424 1.00 0.00 H new ATOM 0 HG2 LYS A 119 11.887 17.348 8.822 1.00 0.00 H new ATOM 0 HG3 LYS A 119 12.020 17.754 7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 119 10.145 18.996 8.217 1.00 0.00 H new ATOM 0 HD3 LYS A 119 9.563 17.965 6.924 1.00 0.00 H new ATOM 0 HE2 LYS A 119 8.131 17.797 8.970 1.00 0.00 H new ATOM 0 HE3 LYS A 119 8.833 16.252 8.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 8.958 16.817 10.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 10.461 16.461 10.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 10.033 18.073 10.540 1.00 0.00 H new ATOM 470 N LYS A 120 12.314 15.907 4.530 1.00 0.00 N ATOM 471 CA LYS A 120 13.049 16.584 3.472 1.00 0.00 C ATOM 472 C LYS A 120 12.169 16.719 2.233 1.00 0.00 C ATOM 473 O LYS A 120 12.069 17.800 1.666 1.00 0.00 O ATOM 474 CB LYS A 120 14.331 15.796 3.146 1.00 0.00 C ATOM 475 CG LYS A 120 15.577 16.657 3.421 1.00 0.00 C ATOM 476 CD LYS A 120 15.718 16.993 4.922 1.00 0.00 C ATOM 477 CE LYS A 120 15.672 15.724 5.786 1.00 0.00 C ATOM 478 NZ LYS A 120 16.583 14.683 5.278 1.00 0.00 N ATOM 0 H LYS A 120 12.738 15.032 4.838 1.00 0.00 H new ATOM 0 HA LYS A 120 13.329 17.583 3.806 1.00 0.00 H new ATOM 0 HB2 LYS A 120 14.369 14.888 3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 120 14.319 15.486 2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 120 16.467 16.128 3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 120 15.516 17.581 2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 120 16.658 17.517 5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 120 14.917 17.669 5.222 1.00 0.00 H new ATOM 0 HE2 LYS A 120 15.941 15.973 6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 120 14.654 15.336 5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 16.474 13.819 5.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 16.354 14.476 4.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 17.565 15.019 5.344 1.00 0.00 H new ATOM 492 N ALA A 121 11.533 15.617 1.815 1.00 0.00 N ATOM 493 CA ALA A 121 10.672 15.623 0.641 1.00 0.00 C ATOM 494 C ALA A 121 9.541 16.633 0.824 1.00 0.00 C ATOM 495 O ALA A 121 9.342 17.497 -0.026 1.00 0.00 O ATOM 496 CB ALA A 121 10.113 14.216 0.417 1.00 0.00 C ATOM 0 H ALA A 121 11.603 14.711 2.279 1.00 0.00 H new ATOM 0 HA ALA A 121 11.250 15.918 -0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 121 9.468 14.216 -0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 121 10.936 13.518 0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 121 9.537 13.910 1.290 1.00 0.00 H new ATOM 502 N MET A 122 8.802 16.519 1.939 1.00 0.00 N ATOM 503 CA MET A 122 7.686 17.410 2.242 1.00 0.00 C ATOM 504 C MET A 122 8.121 18.870 2.119 1.00 0.00 C ATOM 505 O MET A 122 7.480 19.653 1.419 1.00 0.00 O ATOM 506 CB MET A 122 7.179 17.124 3.664 1.00 0.00 C ATOM 507 CG MET A 122 6.443 15.777 3.713 1.00 0.00 C ATOM 508 SD MET A 122 4.892 15.723 2.773 1.00 0.00 S ATOM 509 CE MET A 122 3.947 16.986 3.661 1.00 0.00 C ATOM 0 H MET A 122 8.966 15.806 2.650 1.00 0.00 H new ATOM 0 HA MET A 122 6.881 17.232 1.529 1.00 0.00 H new ATOM 0 HB2 MET A 122 8.018 17.112 4.360 1.00 0.00 H new ATOM 0 HB3 MET A 122 6.510 17.922 3.985 1.00 0.00 H new ATOM 0 HG2 MET A 122 7.108 15.001 3.334 1.00 0.00 H new ATOM 0 HG3 MET A 122 6.229 15.533 4.754 1.00 0.00 H new ATOM 0 HE1 MET A 122 2.885 16.858 3.454 1.00 0.00 H new ATOM 0 HE2 MET A 122 4.122 16.886 4.732 1.00 0.00 H new ATOM 0 HE3 MET A 122 4.264 17.976 3.333 1.00 0.00 H new ATOM 519 N ASP A 123 9.207 19.230 2.809 1.00 0.00 N ATOM 520 CA ASP A 123 9.717 20.594 2.811 1.00 0.00 C ATOM 521 C ASP A 123 10.158 21.017 1.405 1.00 0.00 C ATOM 522 O ASP A 123 9.900 22.144 0.990 1.00 0.00 O ATOM 523 CB ASP A 123 10.890 20.677 3.793 1.00 0.00 C ATOM 524 CG ASP A 123 11.423 22.099 3.888 1.00 0.00 C ATOM 525 OD1 ASP A 123 10.743 22.917 4.547 1.00 0.00 O ATOM 526 OD2 ASP A 123 12.501 22.342 3.304 1.00 0.00 O ATOM 0 H ASP A 123 9.752 18.583 3.378 1.00 0.00 H new ATOM 0 HA ASP A 123 8.926 21.276 3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 123 10.569 20.339 4.778 1.00 0.00 H new ATOM 0 HB3 ASP A 123 11.687 20.007 3.470 1.00 0.00 H new ATOM 531 N GLU A 124 10.829 20.111 0.683 1.00 0.00 N ATOM 532 CA GLU A 124 11.342 20.400 -0.648 1.00 0.00 C ATOM 533 C GLU A 124 10.198 20.715 -1.618 1.00 0.00 C ATOM 534 O GLU A 124 10.065 21.855 -2.063 1.00 0.00 O ATOM 535 CB GLU A 124 12.173 19.204 -1.135 1.00 0.00 C ATOM 536 CG GLU A 124 12.799 19.513 -2.498 1.00 0.00 C ATOM 537 CD GLU A 124 13.801 18.433 -2.892 1.00 0.00 C ATOM 538 OE1 GLU A 124 13.462 17.245 -2.701 1.00 0.00 O ATOM 539 OE2 GLU A 124 14.887 18.817 -3.377 1.00 0.00 O ATOM 0 H GLU A 124 11.027 19.165 1.009 1.00 0.00 H new ATOM 0 HA GLU A 124 11.980 21.283 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 124 12.955 18.977 -0.411 1.00 0.00 H new ATOM 0 HB3 GLU A 124 11.541 18.319 -1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 124 12.017 19.583 -3.254 1.00 0.00 H new ATOM 0 HG3 GLU A 124 13.297 20.482 -2.463 1.00 0.00 H new ATOM 546 N GLN A 125 9.378 19.708 -1.956 1.00 0.00 N ATOM 547 CA GLN A 125 8.280 19.900 -2.903 1.00 0.00 C ATOM 548 C GLN A 125 7.199 18.824 -2.713 1.00 0.00 C ATOM 549 O GLN A 125 6.376 18.611 -3.601 1.00 0.00 O ATOM 550 CB GLN A 125 8.852 19.854 -4.330 1.00 0.00 C ATOM 551 CG GLN A 125 7.928 20.602 -5.300 1.00 0.00 C ATOM 552 CD GLN A 125 8.487 20.563 -6.718 1.00 0.00 C ATOM 553 OE1 GLN A 125 8.857 21.596 -7.269 1.00 0.00 O ATOM 554 NE2 GLN A 125 8.545 19.370 -7.309 1.00 0.00 N ATOM 0 H GLN A 125 9.457 18.760 -1.588 1.00 0.00 H new ATOM 0 HA GLN A 125 7.809 20.867 -2.727 1.00 0.00 H new ATOM 0 HB2 GLN A 125 9.845 20.302 -4.345 1.00 0.00 H new ATOM 0 HB3 GLN A 125 8.965 18.818 -4.650 1.00 0.00 H new ATOM 0 HG2 GLN A 125 6.935 20.153 -5.283 1.00 0.00 H new ATOM 0 HG3 GLN A 125 7.815 21.637 -4.977 1.00 0.00 H new ATOM 0 HE21 GLN A 125 8.226 18.538 -6.812 1.00 0.00 H new ATOM 0 HE22 GLN A 125 8.908 19.288 -8.259 1.00 0.00 H new ATOM 563 N GLY A 126 7.197 18.149 -1.559 1.00 0.00 N ATOM 564 CA GLY A 126 6.232 17.099 -1.282 1.00 0.00 C ATOM 565 C GLY A 126 4.884 17.702 -0.901 1.00 0.00 C ATOM 566 O GLY A 126 4.452 17.591 0.242 1.00 0.00 O ATOM 0 H GLY A 126 7.860 18.318 -0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 126 6.117 16.461 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 126 6.596 16.466 -0.473 1.00 0.00 H new ATOM 570 N LYS A 127 4.221 18.336 -1.872 1.00 0.00 N ATOM 571 CA LYS A 127 2.911 18.941 -1.666 1.00 0.00 C ATOM 572 C LYS A 127 2.008 18.591 -2.854 1.00 0.00 C ATOM 573 O LYS A 127 1.202 19.407 -3.301 1.00 0.00 O ATOM 574 CB LYS A 127 3.043 20.472 -1.454 1.00 0.00 C ATOM 575 CG LYS A 127 4.270 21.064 -2.186 1.00 0.00 C ATOM 576 CD LYS A 127 4.083 21.022 -3.711 1.00 0.00 C ATOM 577 CE LYS A 127 3.064 22.087 -4.146 1.00 0.00 C ATOM 578 NZ LYS A 127 1.973 21.492 -4.938 1.00 0.00 N ATOM 0 H LYS A 127 4.581 18.442 -2.821 1.00 0.00 H new ATOM 0 HA LYS A 127 2.453 18.542 -0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 127 2.138 20.965 -1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 127 3.123 20.683 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 127 4.426 22.094 -1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 127 5.165 20.505 -1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 127 5.038 21.196 -4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 127 3.741 20.033 -4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 127 2.651 22.579 -3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 127 3.566 22.855 -4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 1.219 22.195 -5.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 2.339 21.195 -5.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 1.590 20.666 -4.436 1.00 0.00 H new ATOM 592 N SER A 128 2.153 17.359 -3.359 1.00 0.00 N ATOM 593 CA SER A 128 1.366 16.868 -4.476 1.00 0.00 C ATOM 594 C SER A 128 1.547 15.357 -4.583 1.00 0.00 C ATOM 595 O SER A 128 2.630 14.841 -4.310 1.00 0.00 O ATOM 596 CB SER A 128 1.815 17.552 -5.772 1.00 0.00 C ATOM 597 OG SER A 128 1.065 17.048 -6.857 1.00 0.00 O ATOM 0 H SER A 128 2.823 16.680 -2.997 1.00 0.00 H new ATOM 0 HA SER A 128 0.312 17.096 -4.314 1.00 0.00 H new ATOM 0 HB2 SER A 128 1.679 18.630 -5.692 1.00 0.00 H new ATOM 0 HB3 SER A 128 2.878 17.377 -5.939 1.00 0.00 H new ATOM 0 HG SER A 128 1.352 17.487 -7.685 1.00 0.00 H new ATOM 603 N LEU A 129 0.488 14.651 -4.983 1.00 0.00 N ATOM 604 CA LEU A 129 0.547 13.206 -5.139 1.00 0.00 C ATOM 605 C LEU A 129 1.471 12.844 -6.303 1.00 0.00 C ATOM 606 O LEU A 129 2.103 11.794 -6.282 1.00 0.00 O ATOM 607 CB LEU A 129 -0.871 12.644 -5.347 1.00 0.00 C ATOM 608 CG LEU A 129 -1.514 13.219 -6.625 1.00 0.00 C ATOM 609 CD1 LEU A 129 -1.452 12.181 -7.751 1.00 0.00 C ATOM 610 CD2 LEU A 129 -2.975 13.572 -6.344 1.00 0.00 C ATOM 0 H LEU A 129 -0.419 15.062 -5.204 1.00 0.00 H new ATOM 0 HA LEU A 129 0.957 12.757 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 129 -0.828 11.557 -5.415 1.00 0.00 H new ATOM 0 HB3 LEU A 129 -1.491 12.885 -4.484 1.00 0.00 H new ATOM 0 HG LEU A 129 -0.970 14.114 -6.929 1.00 0.00 H new ATOM 0 HD11 LEU A 129 -1.908 12.593 -8.651 1.00 0.00 H new ATOM 0 HD12 LEU A 129 -0.412 11.927 -7.955 1.00 0.00 H new ATOM 0 HD13 LEU A 129 -1.992 11.284 -7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 129 -3.431 13.979 -7.247 1.00 0.00 H new ATOM 0 HD22 LEU A 129 -3.514 12.675 -6.038 1.00 0.00 H new ATOM 0 HD23 LEU A 129 -3.023 14.314 -5.547 1.00 0.00 H new ATOM 622 N ASP A 130 1.549 13.722 -7.315 1.00 0.00 N ATOM 623 CA ASP A 130 2.387 13.495 -8.482 1.00 0.00 C ATOM 624 C ASP A 130 3.863 13.607 -8.099 1.00 0.00 C ATOM 625 O ASP A 130 4.688 12.831 -8.574 1.00 0.00 O ATOM 626 CB ASP A 130 2.027 14.519 -9.560 1.00 0.00 C ATOM 627 CG ASP A 130 2.866 14.307 -10.815 1.00 0.00 C ATOM 628 OD1 ASP A 130 2.532 13.370 -11.570 1.00 0.00 O ATOM 629 OD2 ASP A 130 3.825 15.089 -10.994 1.00 0.00 O ATOM 0 H ASP A 130 1.033 14.601 -7.339 1.00 0.00 H new ATOM 0 HA ASP A 130 2.215 12.491 -8.871 1.00 0.00 H new ATOM 0 HB2 ASP A 130 0.969 14.436 -9.807 1.00 0.00 H new ATOM 0 HB3 ASP A 130 2.187 15.527 -9.177 1.00 0.00 H new ATOM 634 N ASP A 131 4.190 14.579 -7.235 1.00 0.00 N ATOM 635 CA ASP A 131 5.561 14.793 -6.793 1.00 0.00 C ATOM 636 C ASP A 131 6.117 13.506 -6.183 1.00 0.00 C ATOM 637 O ASP A 131 7.209 13.071 -6.542 1.00 0.00 O ATOM 638 CB ASP A 131 5.596 15.938 -5.777 1.00 0.00 C ATOM 639 CG ASP A 131 7.028 16.245 -5.359 1.00 0.00 C ATOM 640 OD1 ASP A 131 7.670 17.039 -6.083 1.00 0.00 O ATOM 641 OD2 ASP A 131 7.452 15.686 -4.326 1.00 0.00 O ATOM 0 H ASP A 131 3.515 15.228 -6.831 1.00 0.00 H new ATOM 0 HA ASP A 131 6.184 15.064 -7.645 1.00 0.00 H new ATOM 0 HB2 ASP A 131 5.140 16.828 -6.210 1.00 0.00 H new ATOM 0 HB3 ASP A 131 5.006 15.671 -4.901 1.00 0.00 H new ATOM 646 N PHE A 132 5.358 12.896 -5.264 1.00 0.00 N ATOM 647 CA PHE A 132 5.772 11.655 -4.627 1.00 0.00 C ATOM 648 C PHE A 132 5.660 10.500 -5.624 1.00 0.00 C ATOM 649 O PHE A 132 6.659 9.861 -5.935 1.00 0.00 O ATOM 650 CB PHE A 132 4.908 11.396 -3.390 1.00 0.00 C ATOM 651 CG PHE A 132 5.389 12.131 -2.157 1.00 0.00 C ATOM 652 CD1 PHE A 132 6.529 11.672 -1.470 1.00 0.00 C ATOM 653 CD2 PHE A 132 4.704 13.270 -1.695 1.00 0.00 C ATOM 654 CE1 PHE A 132 6.978 12.347 -0.324 1.00 0.00 C ATOM 655 CE2 PHE A 132 5.154 13.943 -0.548 1.00 0.00 C ATOM 656 CZ PHE A 132 6.294 13.483 0.137 1.00 0.00 C ATOM 0 H PHE A 132 4.454 13.248 -4.950 1.00 0.00 H new ATOM 0 HA PHE A 132 6.812 11.735 -4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 132 3.881 11.693 -3.604 1.00 0.00 H new ATOM 0 HB3 PHE A 132 4.893 10.326 -3.184 1.00 0.00 H new ATOM 0 HD1 PHE A 132 7.058 10.800 -1.825 1.00 0.00 H new ATOM 0 HD2 PHE A 132 3.832 13.627 -2.223 1.00 0.00 H new ATOM 0 HE1 PHE A 132 7.851 11.992 0.204 1.00 0.00 H new ATOM 0 HE2 PHE A 132 4.625 14.814 -0.191 1.00 0.00 H new ATOM 0 HZ PHE A 132 6.642 14.004 1.017 1.00 0.00 H new ATOM 666 N LEU A 133 4.445 10.230 -6.121 1.00 0.00 N ATOM 667 CA LEU A 133 4.224 9.147 -7.070 1.00 0.00 C ATOM 668 C LEU A 133 4.650 9.609 -8.462 1.00 0.00 C ATOM 669 O LEU A 133 3.832 10.112 -9.230 1.00 0.00 O ATOM 670 CB LEU A 133 2.743 8.734 -7.047 1.00 0.00 C ATOM 671 CG LEU A 133 2.511 7.481 -7.909 1.00 0.00 C ATOM 672 CD1 LEU A 133 3.086 6.245 -7.215 1.00 0.00 C ATOM 673 CD2 LEU A 133 1.010 7.278 -8.106 1.00 0.00 C ATOM 0 H LEU A 133 3.603 10.752 -5.877 1.00 0.00 H new ATOM 0 HA LEU A 133 4.820 8.277 -6.796 1.00 0.00 H new ATOM 0 HB2 LEU A 133 2.432 8.538 -6.021 1.00 0.00 H new ATOM 0 HB3 LEU A 133 2.127 9.554 -7.416 1.00 0.00 H new ATOM 0 HG LEU A 133 3.006 7.618 -8.870 1.00 0.00 H new ATOM 0 HD11 LEU A 133 2.915 5.366 -7.836 1.00 0.00 H new ATOM 0 HD12 LEU A 133 4.157 6.378 -7.063 1.00 0.00 H new ATOM 0 HD13 LEU A 133 2.597 6.109 -6.251 1.00 0.00 H new ATOM 0 HD21 LEU A 133 0.840 6.391 -8.716 1.00 0.00 H new ATOM 0 HD22 LEU A 133 0.530 7.149 -7.136 1.00 0.00 H new ATOM 0 HD23 LEU A 133 0.588 8.149 -8.606 1.00 0.00 H new ATOM 685 N ILE A 134 5.939 9.433 -8.776 1.00 0.00 N ATOM 686 CA ILE A 134 6.496 9.843 -10.061 1.00 0.00 C ATOM 687 C ILE A 134 6.087 8.855 -11.162 1.00 0.00 C ATOM 688 O ILE A 134 6.932 8.169 -11.733 1.00 0.00 O ATOM 689 CB ILE A 134 8.029 9.944 -9.943 1.00 0.00 C ATOM 690 CG1 ILE A 134 8.597 8.693 -9.246 1.00 0.00 C ATOM 691 CG2 ILE A 134 8.393 11.191 -9.130 1.00 0.00 C ATOM 692 CD1 ILE A 134 10.067 8.507 -9.625 1.00 0.00 C ATOM 0 H ILE A 134 6.618 9.004 -8.147 1.00 0.00 H new ATOM 0 HA ILE A 134 6.101 10.822 -10.334 1.00 0.00 H new ATOM 0 HB ILE A 134 8.458 10.014 -10.943 1.00 0.00 H new ATOM 0 HG12 ILE A 134 8.501 8.794 -8.165 1.00 0.00 H new ATOM 0 HG13 ILE A 134 8.024 7.813 -9.536 1.00 0.00 H new ATOM 0 HG21 ILE A 134 9.477 11.266 -9.044 1.00 0.00 H new ATOM 0 HG22 ILE A 134 8.007 12.078 -9.632 1.00 0.00 H new ATOM 0 HG23 ILE A 134 7.955 11.117 -8.135 1.00 0.00 H new ATOM 0 HD11 ILE A 134 10.461 7.621 -9.128 1.00 0.00 H new ATOM 0 HD12 ILE A 134 10.152 8.386 -10.705 1.00 0.00 H new ATOM 0 HD13 ILE A 134 10.637 9.382 -9.312 1.00 0.00 H new ATOM 704 N LYS A 135 4.780 8.802 -11.459 1.00 0.00 N ATOM 705 CA LYS A 135 4.236 7.930 -12.493 1.00 0.00 C ATOM 706 C LYS A 135 4.607 6.470 -12.208 1.00 0.00 C ATOM 707 O LYS A 135 5.363 5.856 -12.961 1.00 0.00 O ATOM 708 CB LYS A 135 4.751 8.391 -13.867 1.00 0.00 C ATOM 709 CG LYS A 135 3.931 7.728 -14.983 1.00 0.00 C ATOM 710 CD LYS A 135 4.219 8.411 -16.324 1.00 0.00 C ATOM 711 CE LYS A 135 5.694 8.228 -16.704 1.00 0.00 C ATOM 712 NZ LYS A 135 5.949 8.704 -18.075 1.00 0.00 N ATOM 0 H LYS A 135 4.075 9.366 -10.984 1.00 0.00 H new ATOM 0 HA LYS A 135 3.148 7.992 -12.495 1.00 0.00 H new ATOM 0 HB2 LYS A 135 4.679 9.476 -13.947 1.00 0.00 H new ATOM 0 HB3 LYS A 135 5.804 8.133 -13.975 1.00 0.00 H new ATOM 0 HG2 LYS A 135 4.177 6.668 -15.045 1.00 0.00 H new ATOM 0 HG3 LYS A 135 2.868 7.795 -14.753 1.00 0.00 H new ATOM 0 HD2 LYS A 135 3.581 7.989 -17.100 1.00 0.00 H new ATOM 0 HD3 LYS A 135 3.982 9.473 -16.258 1.00 0.00 H new ATOM 0 HE2 LYS A 135 6.324 8.774 -16.002 1.00 0.00 H new ATOM 0 HE3 LYS A 135 5.966 7.175 -16.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 6.954 8.569 -18.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 5.363 8.165 -18.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 5.711 9.714 -18.142 1.00 0.00 H new ATOM 726 N GLN A 136 4.058 5.921 -11.117 1.00 0.00 N ATOM 727 CA GLN A 136 4.296 4.536 -10.726 1.00 0.00 C ATOM 728 C GLN A 136 2.953 3.818 -10.587 1.00 0.00 C ATOM 729 O GLN A 136 1.938 4.541 -10.441 1.00 0.00 O ATOM 730 CB GLN A 136 5.070 4.500 -9.394 1.00 0.00 C ATOM 731 CG GLN A 136 6.433 3.815 -9.577 1.00 0.00 C ATOM 732 CD GLN A 136 7.518 4.828 -9.925 1.00 0.00 C ATOM 733 OE1 GLN A 136 8.392 5.106 -9.107 1.00 0.00 O ATOM 734 NE2 GLN A 136 7.461 5.384 -11.132 1.00 0.00 N ATOM 735 OXT GLN A 136 2.993 2.586 -10.372 1.00 0.00 O ATOM 0 H GLN A 136 3.438 6.428 -10.485 1.00 0.00 H new ATOM 0 HA GLN A 136 4.892 4.031 -11.486 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.214 5.515 -9.024 1.00 0.00 H new ATOM 0 HB3 GLN A 136 4.487 3.967 -8.643 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.704 3.288 -8.662 1.00 0.00 H new ATOM 0 HG3 GLN A 136 6.364 3.067 -10.367 1.00 0.00 H new ATOM 0 HE21 GLN A 136 6.717 5.123 -11.779 1.00 0.00 H new ATOM 0 HE22 GLN A 136 8.161 6.071 -11.410 1.00 0.00 H new TER 744 GLN A 136