USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 6 TYR OH : rot 180:sc= -0.196 USER MOD Single : A 9 THR OG1 : rot -18:sc= 0.16 USER MOD Single : A 10 ASN : amide:sc=-0.00507 X(o=-0.0051,f=-0.0051) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.171 (180deg=-0.874) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.078) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.92 F(o=-6.6!,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.769 -5.594 -2.933 1.00 0.00 N ATOM 54 CA CYS A 5 10.636 -6.073 -3.804 1.00 0.00 C ATOM 55 C CYS A 5 11.076 -7.291 -4.611 1.00 0.00 C ATOM 56 O CYS A 5 12.171 -7.349 -5.135 1.00 0.00 O ATOM 57 CB CYS A 5 10.271 -4.912 -4.740 1.00 0.00 C ATOM 58 SG CYS A 5 8.716 -5.299 -5.593 1.00 0.00 S ATOM 0 HA CYS A 5 9.776 -6.369 -3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.167 -3.989 -4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.068 -4.750 -5.466 1.00 0.00 H new ATOM 63 N TYR A 6 10.213 -8.263 -4.709 1.00 0.00 N ATOM 64 CA TYR A 6 10.542 -9.498 -5.478 1.00 0.00 C ATOM 65 C TYR A 6 9.324 -9.885 -6.315 1.00 0.00 C ATOM 66 O TYR A 6 8.251 -9.340 -6.131 1.00 0.00 O ATOM 67 CB TYR A 6 10.910 -10.562 -4.424 1.00 0.00 C ATOM 68 CG TYR A 6 9.715 -10.973 -3.609 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.877 -11.984 -4.074 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.467 -10.362 -2.380 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.778 -12.387 -3.310 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.365 -10.760 -1.611 1.00 0.00 C ATOM 73 CZ TYR A 6 7.520 -11.775 -2.077 1.00 0.00 C ATOM 74 OH TYR A 6 6.435 -12.172 -1.322 1.00 0.00 O ATOM 0 H TYR A 6 9.285 -8.256 -4.286 1.00 0.00 H new ATOM 0 HA TYR A 6 11.373 -9.375 -6.172 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.330 -11.437 -4.921 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.683 -10.168 -3.764 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.076 -12.456 -5.025 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.123 -9.583 -2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.128 -13.170 -3.671 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.168 -10.285 -0.661 1.00 0.00 H new ATOM 0 HH TYR A 6 6.402 -11.647 -0.495 1.00 0.00 H new ATOM 84 N GLU A 7 9.468 -10.782 -7.250 1.00 0.00 N ATOM 85 CA GLU A 7 8.292 -11.127 -8.098 1.00 0.00 C ATOM 86 C GLU A 7 7.983 -12.619 -8.032 1.00 0.00 C ATOM 87 O GLU A 7 8.850 -13.444 -7.815 1.00 0.00 O ATOM 88 CB GLU A 7 8.717 -10.716 -9.513 1.00 0.00 C ATOM 89 CG GLU A 7 9.636 -11.748 -10.148 1.00 0.00 C ATOM 90 CD GLU A 7 10.347 -11.127 -11.351 1.00 0.00 C ATOM 91 OE1 GLU A 7 9.681 -10.473 -12.136 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.546 -11.318 -11.468 1.00 0.00 O ATOM 0 H GLU A 7 10.331 -11.283 -7.462 1.00 0.00 H new ATOM 0 HA GLU A 7 7.383 -10.623 -7.771 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.832 -10.586 -10.135 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.224 -9.752 -9.475 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.368 -12.096 -9.419 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.060 -12.619 -10.462 1.00 0.00 H new ATOM 99 N GLY A 8 6.741 -12.961 -8.236 1.00 0.00 N ATOM 100 CA GLY A 8 6.347 -14.395 -8.207 1.00 0.00 C ATOM 101 C GLY A 8 4.865 -14.563 -7.851 1.00 0.00 C ATOM 102 O GLY A 8 3.993 -14.092 -8.555 1.00 0.00 O ATOM 0 H GLY A 8 5.981 -12.307 -8.422 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.542 -14.847 -9.180 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.960 -14.927 -7.479 1.00 0.00 H new ATOM 106 N THR A 9 4.573 -15.267 -6.785 1.00 0.00 N ATOM 107 CA THR A 9 3.155 -15.511 -6.410 1.00 0.00 C ATOM 108 C THR A 9 3.018 -15.783 -4.892 1.00 0.00 C ATOM 109 O THR A 9 2.096 -16.451 -4.466 1.00 0.00 O ATOM 110 CB THR A 9 2.831 -16.786 -7.173 1.00 0.00 C ATOM 111 OG1 THR A 9 3.013 -16.564 -8.564 1.00 0.00 O ATOM 112 CG2 THR A 9 1.386 -17.235 -6.907 1.00 0.00 C ATOM 0 H THR A 9 5.262 -15.683 -6.159 1.00 0.00 H new ATOM 0 HA THR A 9 2.506 -14.665 -6.636 1.00 0.00 H new ATOM 0 HB THR A 9 3.503 -17.573 -6.832 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.017 -15.601 -8.744 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.180 -18.149 -7.465 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.254 -17.423 -5.841 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.697 -16.453 -7.226 1.00 0.00 H new ATOM 120 N ASN A 10 3.945 -15.331 -4.073 1.00 0.00 N ATOM 121 CA ASN A 10 3.856 -15.649 -2.601 1.00 0.00 C ATOM 122 C ASN A 10 2.769 -14.860 -1.877 1.00 0.00 C ATOM 123 O ASN A 10 2.386 -15.185 -0.771 1.00 0.00 O ATOM 124 CB ASN A 10 5.232 -15.316 -2.045 1.00 0.00 C ATOM 125 CG ASN A 10 5.354 -15.865 -0.615 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.532 -17.052 -0.431 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.245 -15.061 0.418 1.00 0.00 N ATOM 0 H ASN A 10 4.747 -14.765 -4.351 1.00 0.00 H new ATOM 0 HA ASN A 10 3.579 -16.693 -2.451 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.006 -15.748 -2.679 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.385 -14.237 -2.046 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.310 -15.435 1.365 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.095 -14.062 0.274 1.00 0.00 H new ATOM 134 N CYS A 11 2.247 -13.866 -2.499 1.00 0.00 N ATOM 135 CA CYS A 11 1.146 -13.075 -1.871 1.00 0.00 C ATOM 136 C CYS A 11 -0.054 -13.083 -2.771 1.00 0.00 C ATOM 137 O CYS A 11 -0.884 -12.194 -2.738 1.00 0.00 O ATOM 138 CB CYS A 11 1.687 -11.658 -1.678 1.00 0.00 C ATOM 139 SG CYS A 11 2.764 -11.591 -0.219 1.00 0.00 S ATOM 0 H CYS A 11 2.529 -13.551 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 11 0.835 -13.494 -0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.243 -11.349 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.860 -10.958 -1.561 1.00 0.00 H new ATOM 144 N GLY A 12 -0.152 -14.080 -3.583 1.00 0.00 N ATOM 145 CA GLY A 12 -1.307 -14.137 -4.492 1.00 0.00 C ATOM 146 C GLY A 12 -1.138 -13.074 -5.577 1.00 0.00 C ATOM 147 O GLY A 12 -2.082 -12.687 -6.237 1.00 0.00 O ATOM 0 H GLY A 12 0.511 -14.852 -3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.383 -15.127 -4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.231 -13.967 -3.939 1.00 0.00 H new ATOM 151 N LYS A 13 0.061 -12.582 -5.741 1.00 0.00 N ATOM 152 CA LYS A 13 0.313 -11.525 -6.750 1.00 0.00 C ATOM 153 C LYS A 13 0.632 -12.132 -8.105 1.00 0.00 C ATOM 154 O LYS A 13 1.611 -11.816 -8.746 1.00 0.00 O ATOM 155 CB LYS A 13 1.483 -10.751 -6.188 1.00 0.00 C ATOM 156 CG LYS A 13 2.792 -11.522 -6.377 1.00 0.00 C ATOM 157 CD LYS A 13 3.854 -10.965 -5.439 1.00 0.00 C ATOM 158 CE LYS A 13 5.240 -11.206 -6.031 1.00 0.00 C ATOM 159 NZ LYS A 13 5.715 -12.460 -5.386 1.00 0.00 N ATOM 0 H LYS A 13 0.882 -12.874 -5.211 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.554 -10.886 -6.920 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.553 -9.782 -6.681 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.320 -10.558 -5.128 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.634 -12.581 -6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.127 -11.441 -7.411 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.694 -9.898 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.777 -11.443 -4.462 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.194 -11.311 -7.115 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.911 -10.373 -5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.552 -12.814 -5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.964 -12.268 -4.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.961 -13.176 -5.421 1.00 0.00 H new ATOM 173 N VAL A 14 -0.228 -12.982 -8.543 1.00 0.00 N ATOM 174 CA VAL A 14 -0.044 -13.618 -9.880 1.00 0.00 C ATOM 175 C VAL A 14 -0.205 -12.532 -10.952 1.00 0.00 C ATOM 176 O VAL A 14 -1.291 -12.036 -11.179 1.00 0.00 O ATOM 177 CB VAL A 14 -1.160 -14.673 -9.971 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.276 -15.213 -11.405 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.853 -15.842 -9.022 1.00 0.00 C ATOM 0 H VAL A 14 -1.063 -13.275 -8.037 1.00 0.00 H new ATOM 0 HA VAL A 14 0.934 -14.078 -10.022 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.101 -14.201 -9.687 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.070 -15.958 -11.450 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.508 -14.393 -12.085 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.332 -15.671 -11.699 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.647 -16.585 -9.091 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.096 -16.298 -9.302 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.790 -15.473 -7.998 1.00 0.00 H new ATOM 189 N GLY A 15 0.862 -12.150 -11.609 1.00 0.00 N ATOM 190 CA GLY A 15 0.738 -11.084 -12.656 1.00 0.00 C ATOM 191 C GLY A 15 1.240 -9.742 -12.099 1.00 0.00 C ATOM 192 O GLY A 15 1.645 -8.873 -12.847 1.00 0.00 O ATOM 0 H GLY A 15 1.801 -12.522 -11.470 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.315 -11.360 -13.538 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.301 -10.991 -12.971 1.00 0.00 H new ATOM 196 N LYS A 16 1.242 -9.565 -10.796 1.00 0.00 N ATOM 197 CA LYS A 16 1.750 -8.280 -10.223 1.00 0.00 C ATOM 198 C LYS A 16 3.021 -8.573 -9.396 1.00 0.00 C ATOM 199 O LYS A 16 3.766 -9.470 -9.738 1.00 0.00 O ATOM 200 CB LYS A 16 0.624 -7.713 -9.367 1.00 0.00 C ATOM 201 CG LYS A 16 -0.675 -7.595 -10.183 1.00 0.00 C ATOM 202 CD LYS A 16 -1.784 -7.019 -9.293 1.00 0.00 C ATOM 203 CE LYS A 16 -2.216 -8.070 -8.269 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.428 -8.705 -8.857 1.00 0.00 N ATOM 0 H LYS A 16 0.917 -10.249 -10.113 1.00 0.00 H new ATOM 0 HA LYS A 16 2.024 -7.554 -10.989 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.459 -8.356 -8.503 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.909 -6.733 -8.985 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.517 -6.952 -11.048 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.969 -8.573 -10.563 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.427 -6.124 -8.783 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.636 -6.719 -9.904 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.428 -8.804 -8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.438 -7.613 -7.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.784 -9.438 -8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.163 -7.983 -9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.185 -9.137 -9.771 1.00 0.00 H new ATOM 218 N TYR A 17 3.308 -7.849 -8.323 1.00 0.00 N ATOM 219 CA TYR A 17 4.558 -8.158 -7.555 1.00 0.00 C ATOM 220 C TYR A 17 4.342 -7.887 -6.047 1.00 0.00 C ATOM 221 O TYR A 17 3.278 -7.438 -5.654 1.00 0.00 O ATOM 222 CB TYR A 17 5.632 -7.253 -8.147 1.00 0.00 C ATOM 223 CG TYR A 17 5.597 -7.328 -9.658 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.745 -6.512 -10.415 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.427 -8.240 -10.295 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.739 -6.623 -11.813 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.427 -8.353 -11.680 1.00 0.00 C ATOM 228 CZ TYR A 17 5.582 -7.545 -12.446 1.00 0.00 C ATOM 229 OH TYR A 17 5.577 -7.657 -13.821 1.00 0.00 O ATOM 0 H TYR A 17 2.744 -7.081 -7.960 1.00 0.00 H new ATOM 0 HA TYR A 17 4.847 -9.206 -7.634 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.473 -6.225 -7.822 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.614 -7.554 -7.782 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.096 -5.801 -9.924 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.080 -8.869 -9.708 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.084 -5.997 -12.402 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.079 -9.065 -12.164 1.00 0.00 H new ATOM 0 HH TYR A 17 6.221 -8.342 -14.096 1.00 0.00 H new ATOM 239 N CYS A 18 5.314 -8.167 -5.181 1.00 0.00 N ATOM 240 CA CYS A 18 5.085 -7.939 -3.719 1.00 0.00 C ATOM 241 C CYS A 18 6.305 -7.292 -3.060 1.00 0.00 C ATOM 242 O CYS A 18 7.397 -7.316 -3.585 1.00 0.00 O ATOM 243 CB CYS A 18 4.851 -9.342 -3.135 1.00 0.00 C ATOM 244 SG CYS A 18 3.210 -9.929 -3.602 1.00 0.00 S ATOM 0 H CYS A 18 6.232 -8.535 -5.429 1.00 0.00 H new ATOM 0 HA CYS A 18 4.247 -7.265 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.612 -10.031 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.943 -9.314 -2.049 1.00 0.00 H new ATOM 249 N CYS A 19 6.114 -6.715 -1.904 1.00 0.00 N ATOM 250 CA CYS A 19 7.237 -6.066 -1.185 1.00 0.00 C ATOM 251 C CYS A 19 7.177 -6.384 0.319 1.00 0.00 C ATOM 252 O CYS A 19 6.301 -5.917 1.034 1.00 0.00 O ATOM 253 CB CYS A 19 7.071 -4.566 -1.448 1.00 0.00 C ATOM 254 SG CYS A 19 5.330 -4.104 -1.309 1.00 0.00 S ATOM 0 H CYS A 19 5.215 -6.668 -1.425 1.00 0.00 H new ATOM 0 HA CYS A 19 8.207 -6.425 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.665 -3.995 -0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.443 -4.319 -2.442 1.00 0.00 H new ATOM 353 N CYS A 26 4.083 -8.756 3.587 1.00 0.00 N ATOM 354 CA CYS A 26 3.455 -9.183 2.285 1.00 0.00 C ATOM 355 C CYS A 26 2.562 -8.062 1.712 1.00 0.00 C ATOM 356 O CYS A 26 1.352 -8.143 1.776 1.00 0.00 O ATOM 357 CB CYS A 26 2.593 -10.420 2.625 1.00 0.00 C ATOM 358 SG CYS A 26 1.537 -10.833 1.207 1.00 0.00 S ATOM 0 HA CYS A 26 4.214 -9.404 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.234 -11.266 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.979 -10.218 3.502 1.00 0.00 H new ATOM 363 N VAL A 27 3.139 -7.018 1.147 1.00 0.00 N ATOM 364 CA VAL A 27 2.283 -5.926 0.581 1.00 0.00 C ATOM 365 C VAL A 27 2.481 -5.895 -0.931 1.00 0.00 C ATOM 366 O VAL A 27 3.551 -5.618 -1.415 1.00 0.00 O ATOM 367 CB VAL A 27 2.799 -4.635 1.210 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.970 -3.462 0.689 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.668 -4.721 2.732 1.00 0.00 C ATOM 0 H VAL A 27 4.146 -6.880 1.056 1.00 0.00 H new ATOM 0 HA VAL A 27 1.222 -6.067 0.787 1.00 0.00 H new ATOM 0 HB VAL A 27 3.847 -4.489 0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.332 -2.535 1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.062 -3.405 -0.396 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.924 -3.609 0.957 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.037 -3.799 3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.621 -4.862 3.000 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.253 -5.563 3.101 1.00 0.00 H new ATOM 379 N CYS A 28 1.466 -6.225 -1.684 1.00 0.00 N ATOM 380 CA CYS A 28 1.644 -6.280 -3.164 1.00 0.00 C ATOM 381 C CYS A 28 0.798 -5.261 -3.914 1.00 0.00 C ATOM 382 O CYS A 28 -0.156 -4.708 -3.402 1.00 0.00 O ATOM 383 CB CYS A 28 1.196 -7.698 -3.523 1.00 0.00 C ATOM 384 SG CYS A 28 1.978 -8.880 -2.405 1.00 0.00 S ATOM 0 H CYS A 28 0.532 -6.456 -1.344 1.00 0.00 H new ATOM 0 HA CYS A 28 2.671 -6.046 -3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.111 -7.777 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.465 -7.925 -4.555 1.00 0.00 H new ATOM 389 N TYR A 29 1.167 -5.020 -5.146 1.00 0.00 N ATOM 390 CA TYR A 29 0.435 -4.054 -5.991 1.00 0.00 C ATOM 391 C TYR A 29 0.529 -4.492 -7.445 1.00 0.00 C ATOM 392 O TYR A 29 1.235 -5.422 -7.762 1.00 0.00 O ATOM 393 CB TYR A 29 1.182 -2.757 -5.869 1.00 0.00 C ATOM 394 CG TYR A 29 1.176 -2.251 -4.471 1.00 0.00 C ATOM 395 CD1 TYR A 29 2.100 -2.741 -3.564 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.278 -1.257 -4.105 1.00 0.00 C ATOM 397 CE1 TYR A 29 2.133 -2.236 -2.268 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.297 -0.746 -2.810 1.00 0.00 C ATOM 399 CZ TYR A 29 1.228 -1.235 -1.883 1.00 0.00 C ATOM 400 OH TYR A 29 1.257 -0.732 -0.599 1.00 0.00 O ATOM 0 H TYR A 29 1.962 -5.466 -5.603 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.610 -3.977 -5.691 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.211 -2.896 -6.202 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.732 -2.014 -6.527 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.794 -3.513 -3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.434 -0.881 -4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.855 -2.614 -1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.403 0.024 -2.521 1.00 0.00 H new ATOM 0 HH TYR A 29 0.565 -0.045 -0.501 1.00 0.00 H new ATOM 410 N ASP A 30 -0.147 -3.820 -8.335 1.00 0.00 N ATOM 411 CA ASP A 30 -0.054 -4.208 -9.766 1.00 0.00 C ATOM 412 C ASP A 30 1.193 -3.624 -10.436 1.00 0.00 C ATOM 413 O ASP A 30 1.866 -4.295 -11.195 1.00 0.00 O ATOM 414 CB ASP A 30 -1.335 -3.697 -10.408 1.00 0.00 C ATOM 415 CG ASP A 30 -1.243 -2.191 -10.675 1.00 0.00 C ATOM 416 OD1 ASP A 30 -1.533 -1.430 -9.766 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.885 -1.825 -11.782 1.00 0.00 O ATOM 0 H ASP A 30 -0.754 -3.026 -8.134 1.00 0.00 H new ATOM 0 HA ASP A 30 0.046 -5.287 -9.880 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.516 -4.227 -11.343 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.183 -3.905 -9.755 1.00 0.00 H new ATOM 422 N SER A 31 1.517 -2.390 -10.165 1.00 0.00 N ATOM 423 CA SER A 31 2.738 -1.793 -10.799 1.00 0.00 C ATOM 424 C SER A 31 3.971 -2.239 -10.011 1.00 0.00 C ATOM 425 O SER A 31 4.091 -1.900 -8.857 1.00 0.00 O ATOM 426 CB SER A 31 2.549 -0.286 -10.730 1.00 0.00 C ATOM 427 OG SER A 31 1.194 0.031 -11.029 1.00 0.00 O ATOM 0 H SER A 31 1.000 -1.771 -9.540 1.00 0.00 H new ATOM 0 HA SER A 31 2.877 -2.110 -11.833 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.810 0.080 -9.737 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.215 0.209 -11.437 1.00 0.00 H new ATOM 0 HG SER A 31 1.068 1.002 -10.984 1.00 0.00 H new ATOM 433 N LYS A 32 4.893 -2.995 -10.584 1.00 0.00 N ATOM 434 CA LYS A 32 6.086 -3.404 -9.772 1.00 0.00 C ATOM 435 C LYS A 32 6.635 -2.120 -9.132 1.00 0.00 C ATOM 436 O LYS A 32 7.066 -2.096 -7.994 1.00 0.00 O ATOM 437 CB LYS A 32 7.084 -4.072 -10.760 1.00 0.00 C ATOM 438 CG LYS A 32 7.860 -3.029 -11.580 1.00 0.00 C ATOM 439 CD LYS A 32 9.105 -3.695 -12.199 1.00 0.00 C ATOM 440 CE LYS A 32 8.678 -4.505 -13.438 1.00 0.00 C ATOM 441 NZ LYS A 32 9.956 -4.911 -14.088 1.00 0.00 N ATOM 0 H LYS A 32 4.870 -3.334 -11.546 1.00 0.00 H new ATOM 0 HA LYS A 32 5.872 -4.116 -8.975 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.786 -4.692 -10.203 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.540 -4.733 -11.435 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.224 -2.619 -12.365 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.157 -2.196 -10.943 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.837 -2.937 -12.479 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.584 -4.348 -11.470 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.084 -5.374 -13.156 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.065 -3.905 -14.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.750 -5.468 -14.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.497 -4.062 -14.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.515 -5.486 -13.426 1.00 0.00 H new ATOM 455 N ALA A 33 6.555 -1.029 -9.854 1.00 0.00 N ATOM 456 CA ALA A 33 6.983 0.265 -9.302 1.00 0.00 C ATOM 457 C ALA A 33 6.167 0.566 -8.052 1.00 0.00 C ATOM 458 O ALA A 33 6.712 0.942 -7.051 1.00 0.00 O ATOM 459 CB ALA A 33 6.670 1.290 -10.391 1.00 0.00 C ATOM 0 H ALA A 33 6.206 -0.994 -10.812 1.00 0.00 H new ATOM 0 HA ALA A 33 8.038 0.277 -9.029 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.963 2.283 -10.051 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.222 1.039 -11.296 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.601 1.280 -10.604 1.00 0.00 H new ATOM 465 N ILE A 34 4.858 0.394 -8.082 1.00 0.00 N ATOM 466 CA ILE A 34 4.074 0.670 -6.867 1.00 0.00 C ATOM 467 C ILE A 34 4.587 -0.189 -5.729 1.00 0.00 C ATOM 468 O ILE A 34 4.495 0.150 -4.571 1.00 0.00 O ATOM 469 CB ILE A 34 2.663 0.350 -7.260 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.107 1.519 -8.071 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.808 0.154 -6.012 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.592 1.425 -8.078 1.00 0.00 C ATOM 0 H ILE A 34 4.323 0.079 -8.891 1.00 0.00 H new ATOM 0 HA ILE A 34 4.148 1.697 -6.510 1.00 0.00 H new ATOM 0 HB ILE A 34 2.645 -0.565 -7.851 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.425 2.467 -7.636 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.493 1.490 -9.090 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.784 -0.078 -6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.211 -0.668 -5.420 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.817 1.068 -5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.179 2.253 -8.654 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.288 0.481 -8.531 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.220 1.473 -7.055 1.00 0.00 H new ATOM 484 N CYS A 35 5.164 -1.286 -6.070 1.00 0.00 N ATOM 485 CA CYS A 35 5.743 -2.169 -5.015 1.00 0.00 C ATOM 486 C CYS A 35 6.816 -1.353 -4.309 1.00 0.00 C ATOM 487 O CYS A 35 6.666 -0.985 -3.175 1.00 0.00 O ATOM 488 CB CYS A 35 6.374 -3.379 -5.721 1.00 0.00 C ATOM 489 SG CYS A 35 7.278 -4.378 -4.507 1.00 0.00 S ATOM 0 H CYS A 35 5.267 -1.621 -7.028 1.00 0.00 H new ATOM 0 HA CYS A 35 5.000 -2.517 -4.298 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.600 -3.980 -6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.049 -3.044 -6.508 1.00 0.00 H new ATOM 494 N ASN A 36 7.878 -1.021 -4.984 1.00 0.00 N ATOM 495 CA ASN A 36 8.930 -0.174 -4.323 1.00 0.00 C ATOM 496 C ASN A 36 8.309 1.135 -3.775 1.00 0.00 C ATOM 497 O ASN A 36 8.480 1.490 -2.625 1.00 0.00 O ATOM 498 CB ASN A 36 9.950 0.140 -5.436 1.00 0.00 C ATOM 499 CG ASN A 36 11.010 1.109 -4.904 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.844 0.733 -4.104 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.016 2.348 -5.315 1.00 0.00 N ATOM 0 H ASN A 36 8.070 -1.289 -5.949 1.00 0.00 H new ATOM 0 HA ASN A 36 9.390 -0.683 -3.476 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.423 -0.780 -5.779 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.442 0.577 -6.296 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.720 2.998 -4.965 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.317 2.666 -5.986 1.00 0.00 H new ATOM 508 N LYS A 37 7.631 1.858 -4.620 1.00 0.00 N ATOM 509 CA LYS A 37 7.015 3.172 -4.248 1.00 0.00 C ATOM 510 C LYS A 37 5.936 3.101 -3.150 1.00 0.00 C ATOM 511 O LYS A 37 6.173 3.449 -2.012 1.00 0.00 O ATOM 512 CB LYS A 37 6.387 3.663 -5.551 1.00 0.00 C ATOM 513 CG LYS A 37 6.022 5.151 -5.441 1.00 0.00 C ATOM 514 CD LYS A 37 4.749 5.318 -4.603 1.00 0.00 C ATOM 515 CE LYS A 37 4.004 6.587 -5.037 1.00 0.00 C ATOM 516 NZ LYS A 37 4.821 7.712 -4.503 1.00 0.00 N ATOM 0 H LYS A 37 7.470 1.586 -5.590 1.00 0.00 H new ATOM 0 HA LYS A 37 7.777 3.827 -3.825 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.082 3.512 -6.377 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.495 3.079 -5.775 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.843 5.703 -4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.871 5.571 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.105 4.447 -4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.004 5.379 -3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.917 6.642 -6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.991 6.608 -4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.195 8.496 -4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.356 7.389 -3.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.483 8.038 -5.235 1.00 0.00 H new ATOM 530 N ASN A 38 4.732 2.714 -3.506 1.00 0.00 N ATOM 531 CA ASN A 38 3.613 2.682 -2.549 1.00 0.00 C ATOM 532 C ASN A 38 3.869 1.758 -1.384 1.00 0.00 C ATOM 533 O ASN A 38 3.375 1.970 -0.293 1.00 0.00 O ATOM 534 CB ASN A 38 2.472 2.191 -3.391 1.00 0.00 C ATOM 535 CG ASN A 38 1.927 3.341 -4.231 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.277 3.422 -5.478 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 1.215 4.193 -3.738 1.00 0.00 N flip ATOM 0 H ASN A 38 4.487 2.414 -4.450 1.00 0.00 H new ATOM 0 HA ASN A 38 3.434 3.652 -2.085 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.807 1.381 -4.039 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.685 1.786 -2.755 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.942 4.125 -2.757 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.890 4.976 -4.305 1.00 0.00 H new ATOM 544 N CYS A 39 4.611 0.728 -1.603 1.00 0.00 N ATOM 545 CA CYS A 39 4.869 -0.227 -0.472 1.00 0.00 C ATOM 546 C CYS A 39 5.357 0.513 0.781 1.00 0.00 C ATOM 547 O CYS A 39 5.163 0.058 1.892 1.00 0.00 O ATOM 548 CB CYS A 39 5.951 -1.177 -0.944 1.00 0.00 C ATOM 549 SG CYS A 39 5.261 -2.291 -2.193 1.00 0.00 S ATOM 0 H CYS A 39 5.051 0.493 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 39 3.951 -0.751 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.787 -0.616 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.340 -1.751 -0.103 1.00 0.00 H new