USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.227 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.0378 (180deg=0) USER MOD Single : A 15 MET CE :methyl 130:sc= -0.342 (180deg=-2.06!) USER MOD Single : A 18 SER OG : rot 97:sc= 0.715 USER MOD Single : A 19 SER OG : rot 59:sc= 0.3 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 155:sc= 0.609 (180deg=-0.203) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.069 -11.141 -10.071 1.00 0.00 N ATOM 2 CA ALA A 1 0.563 -10.108 -9.117 1.00 0.00 C ATOM 3 C ALA A 1 -0.530 -9.715 -8.123 1.00 0.00 C ATOM 4 O ALA A 1 -1.193 -8.688 -8.287 1.00 0.00 O ATOM 5 CB ALA A 1 1.069 -8.883 -9.871 1.00 0.00 C ATOM 0 H1 ALA A 1 0.829 -11.391 -10.736 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.223 -11.989 -9.544 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.744 -10.765 -10.600 1.00 0.00 H new ATOM 0 HA ALA A 1 1.393 -10.535 -8.554 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.426 -8.139 -9.159 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.886 -9.174 -10.532 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.258 -8.459 -10.463 1.00 0.00 H new ATOM 13 N ALA A 2 -0.713 -10.543 -7.092 1.00 0.00 N ATOM 14 CA ALA A 2 -1.727 -10.288 -6.068 1.00 0.00 C ATOM 15 C ALA A 2 -1.388 -9.041 -5.252 1.00 0.00 C ATOM 16 O ALA A 2 -0.214 -8.718 -5.055 1.00 0.00 O ATOM 17 CB ALA A 2 -1.876 -11.496 -5.154 1.00 0.00 C ATOM 0 H ALA A 2 -0.172 -11.395 -6.945 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.676 -10.111 -6.573 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.634 -11.289 -4.398 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.177 -12.363 -5.743 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.924 -11.702 -4.666 1.00 0.00 H new ATOM 23 N CYS A 3 -2.424 -8.343 -4.782 1.00 0.00 N ATOM 24 CA CYS A 3 -2.236 -7.128 -3.993 1.00 0.00 C ATOM 25 C CYS A 3 -2.058 -7.455 -2.508 1.00 0.00 C ATOM 26 O CYS A 3 -2.974 -7.973 -1.864 1.00 0.00 O ATOM 27 CB CYS A 3 -3.427 -6.185 -4.181 1.00 0.00 C ATOM 28 SG CYS A 3 -3.018 -4.423 -3.987 1.00 0.00 S ATOM 0 H CYS A 3 -3.399 -8.599 -4.935 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.329 -6.636 -4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.848 -6.342 -5.174 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.202 -6.448 -3.461 1.00 0.00 H new ATOM 33 N TYR A 4 -0.879 -7.138 -1.968 1.00 0.00 N ATOM 34 CA TYR A 4 -0.581 -7.389 -0.556 1.00 0.00 C ATOM 35 C TYR A 4 -0.482 -6.082 0.222 1.00 0.00 C ATOM 36 O TYR A 4 0.052 -5.090 -0.277 1.00 0.00 O ATOM 37 CB TYR A 4 0.731 -8.161 -0.405 1.00 0.00 C ATOM 38 CG TYR A 4 0.547 -9.646 -0.171 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.189 -10.423 -1.055 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.113 -10.264 0.935 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.359 -11.778 -0.841 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.949 -11.618 1.157 1.00 0.00 C ATOM 43 CZ TYR A 4 0.212 -12.370 0.267 1.00 0.00 C ATOM 44 OH TYR A 4 0.049 -13.720 0.484 1.00 0.00 O ATOM 0 H TYR A 4 -0.115 -6.707 -2.488 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.399 -7.985 -0.152 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.331 -8.017 -1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.295 -7.739 0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.636 -9.962 -1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.691 -9.677 1.634 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.935 -12.370 -1.537 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.396 -12.084 2.023 1.00 0.00 H new ATOM 0 HH TYR A 4 0.515 -13.978 1.307 1.00 0.00 H new ATOM 54 N SER A 5 -0.985 -6.095 1.453 1.00 0.00 N ATOM 55 CA SER A 5 -0.943 -4.914 2.309 1.00 0.00 C ATOM 56 C SER A 5 0.459 -4.696 2.878 1.00 0.00 C ATOM 57 O SER A 5 0.859 -3.556 3.126 1.00 0.00 O ATOM 58 CB SER A 5 -1.966 -5.034 3.446 1.00 0.00 C ATOM 59 OG SER A 5 -1.755 -4.052 4.455 1.00 0.00 O ATOM 0 H SER A 5 -1.426 -6.910 1.880 1.00 0.00 H new ATOM 0 HA SER A 5 -1.200 -4.049 1.698 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.973 -4.929 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.903 -6.028 3.888 1.00 0.00 H new ATOM 0 HG SER A 5 -2.426 -4.159 5.161 1.00 0.00 H new ATOM 65 N SER A 6 1.208 -5.785 3.075 1.00 0.00 N ATOM 66 CA SER A 6 2.564 -5.685 3.605 1.00 0.00 C ATOM 67 C SER A 6 3.513 -5.166 2.532 1.00 0.00 C ATOM 68 O SER A 6 4.374 -4.330 2.803 1.00 0.00 O ATOM 69 CB SER A 6 3.052 -7.040 4.132 1.00 0.00 C ATOM 70 OG SER A 6 3.752 -6.886 5.355 1.00 0.00 O ATOM 0 H SER A 6 0.899 -6.736 2.876 1.00 0.00 H new ATOM 0 HA SER A 6 2.550 -4.982 4.438 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.201 -7.706 4.277 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.702 -7.509 3.393 1.00 0.00 H new ATOM 0 HG SER A 6 4.052 -7.763 5.673 1.00 0.00 H new ATOM 76 N ASP A 7 3.318 -5.642 1.302 1.00 0.00 N ATOM 77 CA ASP A 7 4.133 -5.206 0.174 1.00 0.00 C ATOM 78 C ASP A 7 3.791 -3.768 -0.166 1.00 0.00 C ATOM 79 O ASP A 7 4.676 -2.931 -0.349 1.00 0.00 O ATOM 80 CB ASP A 7 3.888 -6.109 -1.036 1.00 0.00 C ATOM 81 CG ASP A 7 5.164 -6.470 -1.771 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.125 -6.928 -1.113 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.203 -6.300 -3.007 1.00 0.00 O ATOM 0 H ASP A 7 2.603 -6.329 1.064 1.00 0.00 H new ATOM 0 HA ASP A 7 5.187 -5.272 0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.393 -7.023 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.207 -5.608 -1.725 1.00 0.00 H new ATOM 88 N CYS A 8 2.488 -3.489 -0.218 1.00 0.00 N ATOM 89 CA CYS A 8 1.997 -2.147 -0.498 1.00 0.00 C ATOM 90 C CYS A 8 2.643 -1.149 0.442 1.00 0.00 C ATOM 91 O CYS A 8 3.199 -0.139 0.011 1.00 0.00 O ATOM 92 CB CYS A 8 0.486 -2.088 -0.318 1.00 0.00 C ATOM 93 SG CYS A 8 -0.238 -0.467 -0.722 1.00 0.00 S ATOM 0 H CYS A 8 1.754 -4.181 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 8 2.250 -1.899 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.024 -2.849 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.242 -2.337 0.715 1.00 0.00 H new ATOM 98 N ARG A 9 2.568 -1.451 1.734 1.00 0.00 N ATOM 99 CA ARG A 9 3.147 -0.597 2.751 1.00 0.00 C ATOM 100 C ARG A 9 4.631 -0.362 2.492 1.00 0.00 C ATOM 101 O ARG A 9 5.090 0.776 2.532 1.00 0.00 O ATOM 102 CB ARG A 9 2.966 -1.200 4.136 1.00 0.00 C ATOM 103 CG ARG A 9 3.575 -0.328 5.207 1.00 0.00 C ATOM 104 CD ARG A 9 2.674 -0.209 6.426 1.00 0.00 C ATOM 105 NE ARG A 9 2.988 -1.217 7.437 1.00 0.00 N ATOM 106 CZ ARG A 9 4.003 -1.122 8.303 1.00 0.00 C ATOM 107 NH1 ARG A 9 4.816 -0.066 8.281 1.00 0.00 N ATOM 108 NH2 ARG A 9 4.209 -2.091 9.189 1.00 0.00 N ATOM 0 H ARG A 9 2.109 -2.286 2.097 1.00 0.00 H new ATOM 0 HA ARG A 9 2.625 0.359 2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.904 -1.336 4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.425 -2.188 4.166 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.538 -0.742 5.507 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.767 0.665 4.800 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.780 0.785 6.860 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.633 -0.314 6.120 1.00 0.00 H new ATOM 0 HE ARG A 9 2.395 -2.046 7.485 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.667 0.678 7.600 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.587 -0.002 8.945 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.594 -2.904 9.207 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.982 -2.021 9.851 1.00 0.00 H new ATOM 122 N VAL A 10 5.378 -1.440 2.221 1.00 0.00 N ATOM 123 CA VAL A 10 6.810 -1.322 1.951 1.00 0.00 C ATOM 124 C VAL A 10 7.058 -0.377 0.777 1.00 0.00 C ATOM 125 O VAL A 10 8.006 0.414 0.796 1.00 0.00 O ATOM 126 CB VAL A 10 7.454 -2.696 1.658 1.00 0.00 C ATOM 127 CG1 VAL A 10 8.941 -2.546 1.362 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.233 -3.658 2.821 1.00 0.00 C ATOM 0 H VAL A 10 5.016 -2.393 2.184 1.00 0.00 H new ATOM 0 HA VAL A 10 7.275 -0.915 2.849 1.00 0.00 H new ATOM 0 HB VAL A 10 6.971 -3.112 0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.372 -3.526 1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.076 -1.903 0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.440 -2.101 2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.695 -4.618 2.592 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.682 -3.246 3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.164 -3.798 2.979 1.00 0.00 H new ATOM 138 N LYS A 11 6.185 -0.442 -0.230 1.00 0.00 N ATOM 139 CA LYS A 11 6.291 0.426 -1.397 1.00 0.00 C ATOM 140 C LYS A 11 5.993 1.874 -1.020 1.00 0.00 C ATOM 141 O LYS A 11 6.557 2.800 -1.600 1.00 0.00 O ATOM 142 CB LYS A 11 5.335 -0.034 -2.501 1.00 0.00 C ATOM 143 CG LYS A 11 5.628 -1.431 -3.022 1.00 0.00 C ATOM 144 CD LYS A 11 4.421 -2.031 -3.723 1.00 0.00 C ATOM 145 CE LYS A 11 4.645 -3.502 -4.027 1.00 0.00 C ATOM 146 NZ LYS A 11 3.374 -4.221 -4.325 1.00 0.00 N ATOM 0 H LYS A 11 5.397 -1.089 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 11 7.313 0.365 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.314 -0.005 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.386 0.671 -3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.470 -1.393 -3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.925 -2.074 -2.194 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.537 -1.916 -3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.227 -1.490 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.320 -3.596 -4.878 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.136 -3.975 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.455 -5.211 -4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.589 -3.764 -3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.190 -4.191 -5.348 1.00 0.00 H new ATOM 160 N CYS A 12 5.118 2.060 -0.033 1.00 0.00 N ATOM 161 CA CYS A 12 4.765 3.394 0.429 1.00 0.00 C ATOM 162 C CYS A 12 5.827 3.921 1.392 1.00 0.00 C ATOM 163 O CYS A 12 6.180 5.097 1.348 1.00 0.00 O ATOM 164 CB CYS A 12 3.390 3.377 1.095 1.00 0.00 C ATOM 165 SG CYS A 12 2.062 2.714 0.036 1.00 0.00 S ATOM 0 H CYS A 12 4.643 1.303 0.459 1.00 0.00 H new ATOM 0 HA CYS A 12 4.721 4.063 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.446 2.781 2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.130 4.392 1.394 1.00 0.00 H new ATOM 170 N VAL A 13 6.351 3.036 2.248 1.00 0.00 N ATOM 171 CA VAL A 13 7.389 3.416 3.200 1.00 0.00 C ATOM 172 C VAL A 13 8.648 3.879 2.463 1.00 0.00 C ATOM 173 O VAL A 13 9.352 4.779 2.923 1.00 0.00 O ATOM 174 CB VAL A 13 7.738 2.238 4.138 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.893 2.598 5.064 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.516 1.812 4.943 1.00 0.00 C ATOM 0 H VAL A 13 6.071 2.056 2.297 1.00 0.00 H new ATOM 0 HA VAL A 13 7.004 4.239 3.802 1.00 0.00 H new ATOM 0 HB VAL A 13 8.053 1.398 3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.117 1.751 5.713 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.773 2.843 4.470 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.616 3.458 5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.782 0.982 5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.167 2.651 5.545 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.724 1.499 4.263 1.00 0.00 H new ATOM 186 N ALA A 14 8.913 3.263 1.307 1.00 0.00 N ATOM 187 CA ALA A 14 10.073 3.608 0.490 1.00 0.00 C ATOM 188 C ALA A 14 9.784 4.792 -0.439 1.00 0.00 C ATOM 189 O ALA A 14 10.706 5.502 -0.843 1.00 0.00 O ATOM 190 CB ALA A 14 10.515 2.412 -0.328 1.00 0.00 C ATOM 0 H ALA A 14 8.334 2.519 0.917 1.00 0.00 H new ATOM 0 HA ALA A 14 10.873 3.901 1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.381 2.684 -0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.782 1.593 0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.701 2.097 -0.981 1.00 0.00 H new ATOM 196 N MET A 15 8.506 5.001 -0.780 1.00 0.00 N ATOM 197 CA MET A 15 8.124 6.103 -1.666 1.00 0.00 C ATOM 198 C MET A 15 7.732 7.350 -0.867 1.00 0.00 C ATOM 199 O MET A 15 7.152 8.289 -1.417 1.00 0.00 O ATOM 200 CB MET A 15 6.963 5.684 -2.574 1.00 0.00 C ATOM 201 CG MET A 15 7.379 4.762 -3.710 1.00 0.00 C ATOM 202 SD MET A 15 6.044 4.459 -4.884 1.00 0.00 S ATOM 203 CE MET A 15 6.156 2.681 -5.075 1.00 0.00 C ATOM 0 H MET A 15 7.727 4.426 -0.458 1.00 0.00 H new ATOM 0 HA MET A 15 8.991 6.347 -2.281 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.204 5.185 -1.972 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.500 6.577 -2.993 1.00 0.00 H new ATOM 0 HG2 MET A 15 8.227 5.200 -4.236 1.00 0.00 H new ATOM 0 HG3 MET A 15 7.716 3.812 -3.296 1.00 0.00 H new ATOM 0 HE1 MET A 15 5.169 2.238 -4.941 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.527 2.445 -6.072 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.840 2.277 -4.328 1.00 0.00 H new ATOM 213 N GLY A 16 8.069 7.366 0.428 1.00 0.00 N ATOM 214 CA GLY A 16 7.762 8.516 1.266 1.00 0.00 C ATOM 215 C GLY A 16 6.307 8.573 1.702 1.00 0.00 C ATOM 216 O GLY A 16 5.566 9.472 1.297 1.00 0.00 O ATOM 0 H GLY A 16 8.548 6.604 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.398 8.492 2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.007 9.428 0.722 1.00 0.00 H new ATOM 220 N PHE A 17 5.904 7.616 2.539 1.00 0.00 N ATOM 221 CA PHE A 17 4.532 7.556 3.049 1.00 0.00 C ATOM 222 C PHE A 17 4.526 7.036 4.487 1.00 0.00 C ATOM 223 O PHE A 17 5.553 6.581 4.994 1.00 0.00 O ATOM 224 CB PHE A 17 3.660 6.657 2.162 1.00 0.00 C ATOM 225 CG PHE A 17 3.410 7.213 0.789 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.334 8.045 0.557 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.250 6.897 -0.264 1.00 0.00 C ATOM 228 CE1 PHE A 17 2.095 8.558 -0.705 1.00 0.00 C ATOM 229 CE2 PHE A 17 4.018 7.404 -1.528 1.00 0.00 C ATOM 230 CZ PHE A 17 2.938 8.236 -1.749 1.00 0.00 C ATOM 0 H PHE A 17 6.510 6.869 2.879 1.00 0.00 H new ATOM 0 HA PHE A 17 4.117 8.564 3.033 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.139 5.683 2.067 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.703 6.494 2.657 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.671 8.299 1.371 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.096 6.247 -0.096 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.250 9.209 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.680 7.150 -2.342 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.754 8.633 -2.736 1.00 0.00 H new ATOM 240 N SER A 18 3.365 7.107 5.140 1.00 0.00 N ATOM 241 CA SER A 18 3.239 6.641 6.523 1.00 0.00 C ATOM 242 C SER A 18 2.570 5.265 6.615 1.00 0.00 C ATOM 243 O SER A 18 2.440 4.713 7.710 1.00 0.00 O ATOM 244 CB SER A 18 2.463 7.661 7.360 1.00 0.00 C ATOM 245 OG SER A 18 3.109 8.924 7.354 1.00 0.00 O ATOM 0 H SER A 18 2.505 7.479 4.738 1.00 0.00 H new ATOM 0 HA SER A 18 4.249 6.539 6.920 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.452 7.765 6.967 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.371 7.301 8.385 1.00 0.00 H new ATOM 0 HG SER A 18 2.693 9.501 6.679 1.00 0.00 H new ATOM 251 N SER A 19 2.158 4.715 5.469 1.00 0.00 N ATOM 252 CA SER A 19 1.514 3.399 5.423 1.00 0.00 C ATOM 253 C SER A 19 1.100 3.033 3.998 1.00 0.00 C ATOM 254 O SER A 19 1.144 3.864 3.091 1.00 0.00 O ATOM 255 CB SER A 19 0.273 3.364 6.330 1.00 0.00 C ATOM 256 OG SER A 19 0.513 2.605 7.505 1.00 0.00 O ATOM 0 H SER A 19 2.259 5.162 4.558 1.00 0.00 H new ATOM 0 HA SER A 19 2.244 2.672 5.779 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.009 4.381 6.603 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.567 2.936 5.783 1.00 0.00 H new ATOM 0 HG SER A 19 1.263 2.996 8.000 1.00 0.00 H new ATOM 262 N GLY A 20 0.689 1.781 3.820 1.00 0.00 N ATOM 263 CA GLY A 20 0.250 1.307 2.524 1.00 0.00 C ATOM 264 C GLY A 20 -0.426 -0.045 2.633 1.00 0.00 C ATOM 265 O GLY A 20 0.025 -0.901 3.394 1.00 0.00 O ATOM 0 H GLY A 20 0.653 1.081 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.441 2.027 2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.105 1.236 1.852 1.00 0.00 H new ATOM 269 N LYS A 21 -1.517 -0.243 1.891 1.00 0.00 N ATOM 270 CA LYS A 21 -2.250 -1.504 1.940 1.00 0.00 C ATOM 271 C LYS A 21 -2.977 -1.760 0.641 1.00 0.00 C ATOM 272 O LYS A 21 -2.841 -1.020 -0.322 1.00 0.00 O ATOM 273 CB LYS A 21 -3.263 -1.509 3.091 1.00 0.00 C ATOM 274 CG LYS A 21 -2.893 -0.570 4.203 1.00 0.00 C ATOM 275 CD LYS A 21 -4.022 -0.407 5.210 1.00 0.00 C ATOM 276 CE LYS A 21 -3.555 0.333 6.459 1.00 0.00 C ATOM 277 NZ LYS A 21 -3.295 -0.597 7.597 1.00 0.00 N ATOM 0 H LYS A 21 -1.909 0.450 1.254 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.518 -2.295 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.245 -1.236 2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.347 -2.520 3.490 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.004 -0.943 4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.636 0.403 3.785 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.846 0.138 4.749 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.406 -1.388 5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.646 0.890 6.231 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.311 1.062 6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.980 -0.053 8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.168 -1.111 7.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.555 -1.277 7.328 1.00 0.00 H new ATOM 291 N CYS A 22 -3.756 -2.816 0.642 1.00 0.00 N ATOM 292 CA CYS A 22 -4.524 -3.208 -0.528 1.00 0.00 C ATOM 293 C CYS A 22 -5.998 -3.375 -0.188 1.00 0.00 C ATOM 294 O CYS A 22 -6.351 -4.076 0.763 1.00 0.00 O ATOM 295 CB CYS A 22 -3.958 -4.505 -1.102 1.00 0.00 C ATOM 296 SG CYS A 22 -2.421 -4.278 -2.054 1.00 0.00 S ATOM 0 H CYS A 22 -3.879 -3.429 1.448 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.444 -2.419 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.769 -5.201 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.708 -4.965 -1.745 1.00 0.00 H new ATOM 301 N ILE A 23 -6.853 -2.730 -0.975 1.00 0.00 N ATOM 302 CA ILE A 23 -8.290 -2.804 -0.775 1.00 0.00 C ATOM 303 C ILE A 23 -8.877 -3.912 -1.669 1.00 0.00 C ATOM 304 O ILE A 23 -8.304 -5.003 -1.716 1.00 0.00 O ATOM 305 CB ILE A 23 -8.931 -1.414 -1.031 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.348 -1.359 -0.462 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.904 -1.048 -2.512 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.423 -0.679 0.889 1.00 0.00 C ATOM 0 H ILE A 23 -6.569 -2.147 -1.762 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.518 -3.069 0.257 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.333 -0.667 -0.509 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.994 -0.831 -1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.736 -2.374 -0.373 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.361 -0.069 -2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.872 -1.020 -2.861 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.460 -1.793 -3.081 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.456 -0.673 1.237 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.803 -1.220 1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.064 0.346 0.801 1.00 0.00 H new ATOM 320 N ASN A 24 -9.995 -3.663 -2.370 1.00 0.00 N ATOM 321 CA ASN A 24 -10.597 -4.669 -3.238 1.00 0.00 C ATOM 322 C ASN A 24 -9.525 -5.450 -3.996 1.00 0.00 C ATOM 323 O ASN A 24 -9.528 -6.679 -4.010 1.00 0.00 O ATOM 324 CB ASN A 24 -11.569 -4.020 -4.230 1.00 0.00 C ATOM 325 CG ASN A 24 -13.004 -4.463 -4.011 1.00 0.00 C ATOM 326 OD1 ASN A 24 -13.332 -5.639 -4.163 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.872 -3.520 -3.653 1.00 0.00 N ATOM 0 H ASN A 24 -10.494 -2.774 -2.348 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.151 -5.363 -2.606 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.508 -2.936 -4.137 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.266 -4.270 -5.247 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.850 -3.761 -3.494 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.559 -2.556 -3.538 1.00 0.00 H new ATOM 334 N SER A 25 -8.597 -4.710 -4.601 1.00 0.00 N ATOM 335 CA SER A 25 -7.489 -5.299 -5.343 1.00 0.00 C ATOM 336 C SER A 25 -6.532 -4.213 -5.843 1.00 0.00 C ATOM 337 O SER A 25 -5.959 -4.323 -6.929 1.00 0.00 O ATOM 338 CB SER A 25 -8.011 -6.140 -6.516 1.00 0.00 C ATOM 339 OG SER A 25 -7.372 -7.407 -6.562 1.00 0.00 O ATOM 0 H SER A 25 -8.594 -3.690 -4.590 1.00 0.00 H new ATOM 0 HA SER A 25 -6.938 -5.954 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.088 -6.276 -6.419 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.840 -5.609 -7.452 1.00 0.00 H new ATOM 0 HG SER A 25 -7.724 -7.924 -7.317 1.00 0.00 H new ATOM 345 N LYS A 26 -6.362 -3.159 -5.040 1.00 0.00 N ATOM 346 CA LYS A 26 -5.481 -2.057 -5.402 1.00 0.00 C ATOM 347 C LYS A 26 -4.760 -1.489 -4.177 1.00 0.00 C ATOM 348 O LYS A 26 -5.387 -1.135 -3.178 1.00 0.00 O ATOM 349 CB LYS A 26 -6.271 -0.959 -6.124 1.00 0.00 C ATOM 350 CG LYS A 26 -7.165 -0.123 -5.217 1.00 0.00 C ATOM 351 CD LYS A 26 -8.507 0.178 -5.871 1.00 0.00 C ATOM 352 CE LYS A 26 -8.509 1.546 -6.545 1.00 0.00 C ATOM 353 NZ LYS A 26 -8.601 1.445 -8.031 1.00 0.00 N ATOM 0 H LYS A 26 -6.824 -3.050 -4.137 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.720 -2.445 -6.079 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.569 -0.297 -6.631 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.888 -1.420 -6.896 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.328 -0.653 -4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.662 0.812 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.734 -0.592 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.295 0.141 -5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.348 2.132 -6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.600 2.083 -6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.599 2.399 -8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.787 0.909 -8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.481 0.956 -8.292 1.00 0.00 H new ATOM 367 N CYS A 27 -3.433 -1.415 -4.276 1.00 0.00 N ATOM 368 CA CYS A 27 -2.592 -0.904 -3.218 1.00 0.00 C ATOM 369 C CYS A 27 -2.733 0.600 -3.094 1.00 0.00 C ATOM 370 O CYS A 27 -2.698 1.332 -4.086 1.00 0.00 O ATOM 371 CB CYS A 27 -1.143 -1.280 -3.514 1.00 0.00 C ATOM 372 SG CYS A 27 0.118 -0.243 -2.704 1.00 0.00 S ATOM 0 H CYS A 27 -2.917 -1.713 -5.104 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.900 -1.344 -2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.986 -2.315 -3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.987 -1.235 -4.592 1.00 0.00 H new ATOM 377 N LYS A 28 -2.885 1.044 -1.864 1.00 0.00 N ATOM 378 CA LYS A 28 -3.027 2.456 -1.565 1.00 0.00 C ATOM 379 C LYS A 28 -1.980 2.887 -0.555 1.00 0.00 C ATOM 380 O LYS A 28 -1.627 2.129 0.349 1.00 0.00 O ATOM 381 CB LYS A 28 -4.429 2.743 -1.030 1.00 0.00 C ATOM 382 CG LYS A 28 -4.640 4.181 -0.587 1.00 0.00 C ATOM 383 CD LYS A 28 -4.670 5.137 -1.772 1.00 0.00 C ATOM 384 CE LYS A 28 -4.372 6.568 -1.348 1.00 0.00 C ATOM 385 NZ LYS A 28 -3.273 7.173 -2.154 1.00 0.00 N ATOM 0 H LYS A 28 -2.914 0.439 -1.044 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.880 3.025 -2.483 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.158 2.501 -1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.627 2.081 -0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.576 4.258 -0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.842 4.472 0.095 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.940 4.818 -2.516 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.649 5.095 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.273 7.172 -1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.099 6.584 -0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.103 8.147 -1.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.405 6.612 -2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.543 7.182 -3.158 1.00 0.00 H new ATOM 399 N CYS A 29 -1.494 4.108 -0.709 1.00 0.00 N ATOM 400 CA CYS A 29 -0.488 4.645 0.195 1.00 0.00 C ATOM 401 C CYS A 29 -1.112 5.625 1.171 1.00 0.00 C ATOM 402 O CYS A 29 -2.031 6.372 0.823 1.00 0.00 O ATOM 403 CB CYS A 29 0.647 5.320 -0.575 1.00 0.00 C ATOM 404 SG CYS A 29 1.795 4.153 -1.371 1.00 0.00 S ATOM 0 H CYS A 29 -1.779 4.747 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.069 3.809 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.219 5.970 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.208 5.957 0.109 1.00 0.00 H new ATOM 409 N TYR A 30 -0.609 5.605 2.394 1.00 0.00 N ATOM 410 CA TYR A 30 -1.104 6.473 3.446 1.00 0.00 C ATOM 411 C TYR A 30 -0.029 7.434 3.906 1.00 0.00 C ATOM 412 O TYR A 30 0.619 7.231 4.931 1.00 0.00 O ATOM 413 CB TYR A 30 -1.627 5.642 4.605 1.00 0.00 C ATOM 414 CG TYR A 30 -2.801 4.796 4.204 1.00 0.00 C ATOM 415 CD1 TYR A 30 -3.997 5.388 3.833 1.00 0.00 C ATOM 416 CD2 TYR A 30 -2.709 3.416 4.178 1.00 0.00 C ATOM 417 CE1 TYR A 30 -5.080 4.622 3.453 1.00 0.00 C ATOM 418 CE2 TYR A 30 -3.782 2.643 3.799 1.00 0.00 C ATOM 419 CZ TYR A 30 -4.969 3.248 3.436 1.00 0.00 C ATOM 420 OH TYR A 30 -6.043 2.478 3.057 1.00 0.00 O ATOM 0 H TYR A 30 0.151 4.989 2.683 1.00 0.00 H new ATOM 0 HA TYR A 30 -1.927 7.067 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.829 5.001 4.981 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.918 6.302 5.422 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.083 6.465 3.841 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.782 2.939 4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.009 5.096 3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.696 1.566 3.785 1.00 0.00 H new ATOM 0 HH TYR A 30 -5.797 1.530 3.099 1.00 0.00 H new ATOM 430 N LYS A 31 0.145 8.478 3.114 1.00 0.00 N ATOM 431 CA LYS A 31 1.140 9.519 3.390 1.00 0.00 C ATOM 432 C LYS A 31 0.941 10.143 4.777 1.00 0.00 C ATOM 433 O LYS A 31 1.933 10.658 5.333 1.00 0.00 O ATOM 434 CB LYS A 31 1.091 10.617 2.317 1.00 0.00 C ATOM 435 CG LYS A 31 -0.242 11.347 2.238 1.00 0.00 C ATOM 436 CD LYS A 31 -0.165 12.728 2.877 1.00 0.00 C ATOM 437 CE LYS A 31 -1.242 12.920 3.937 1.00 0.00 C ATOM 438 NZ LYS A 31 -0.673 12.980 5.315 1.00 0.00 N ATOM 439 OXT LYS A 31 -0.200 10.125 5.287 1.00 0.00 O ATOM 0 H LYS A 31 -0.394 8.635 2.262 1.00 0.00 H new ATOM 0 HA LYS A 31 2.119 9.040 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.879 11.342 2.518 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.308 10.172 1.346 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.543 11.445 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.011 10.757 2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.818 12.866 3.328 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.272 13.492 2.107 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.791 13.839 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.958 12.101 3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.318 13.511 5.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.555 12.015 5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.251 13.456 5.288 1.00 0.00 H new TER 453 LYS A 31