USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 213 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -140:sc= -1.66 (180deg=-2.35!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 70:sc= 0.645 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=-0.15) USER MOD Single : A 25 SER OG : rot 59:sc= 0.14 USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0247 (180deg=-0.227) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -2.37 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.547 -8.604 -4.270 1.00 0.00 N ATOM 24 CA CYS A 3 -2.201 -7.374 -3.560 1.00 0.00 C ATOM 25 C CYS A 3 -2.021 -7.630 -2.063 1.00 0.00 C ATOM 26 O CYS A 3 -2.928 -8.138 -1.400 1.00 0.00 O ATOM 27 CB CYS A 3 -3.284 -6.316 -3.784 1.00 0.00 C ATOM 28 SG CYS A 3 -2.709 -4.602 -3.567 1.00 0.00 S ATOM 0 HA CYS A 3 -1.254 -7.010 -3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.683 -6.429 -4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.106 -6.502 -3.093 1.00 0.00 H new ATOM 33 N TYR A 4 -0.850 -7.265 -1.537 1.00 0.00 N ATOM 34 CA TYR A 4 -0.553 -7.443 -0.115 1.00 0.00 C ATOM 35 C TYR A 4 -0.382 -6.097 0.581 1.00 0.00 C ATOM 36 O TYR A 4 0.287 -5.200 0.063 1.00 0.00 O ATOM 37 CB TYR A 4 0.720 -8.273 0.073 1.00 0.00 C ATOM 38 CG TYR A 4 0.464 -9.722 0.423 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.363 -10.514 -0.361 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.055 -10.298 1.542 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.597 -11.838 -0.041 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.828 -11.621 1.868 1.00 0.00 C ATOM 43 CZ TYR A 4 0.001 -12.387 1.074 1.00 0.00 C ATOM 44 OH TYR A 4 -0.227 -13.706 1.396 1.00 0.00 O ATOM 0 H TYR A 4 -0.092 -6.844 -2.075 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.396 -7.969 0.332 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.308 -8.230 -0.844 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.323 -7.821 0.860 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.832 -10.089 -1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.703 -9.701 2.167 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.245 -12.440 -0.661 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.296 -12.053 2.740 1.00 0.00 H new ATOM 0 HH TYR A 4 0.270 -13.935 2.209 1.00 0.00 H new ATOM 54 N SER A 5 -0.980 -5.965 1.763 1.00 0.00 N ATOM 55 CA SER A 5 -0.885 -4.727 2.536 1.00 0.00 C ATOM 56 C SER A 5 0.533 -4.517 3.072 1.00 0.00 C ATOM 57 O SER A 5 0.970 -3.379 3.247 1.00 0.00 O ATOM 58 CB SER A 5 -1.884 -4.739 3.696 1.00 0.00 C ATOM 59 OG SER A 5 -1.531 -5.712 4.667 1.00 0.00 O ATOM 0 H SER A 5 -1.534 -6.698 2.206 1.00 0.00 H new ATOM 0 HA SER A 5 -1.126 -3.900 1.868 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.918 -3.753 4.160 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.884 -4.947 3.316 1.00 0.00 H new ATOM 0 HG SER A 5 -2.184 -5.697 5.397 1.00 0.00 H new ATOM 65 N SER A 6 1.246 -5.619 3.324 1.00 0.00 N ATOM 66 CA SER A 6 2.613 -5.541 3.837 1.00 0.00 C ATOM 67 C SER A 6 3.569 -5.092 2.737 1.00 0.00 C ATOM 68 O SER A 6 4.462 -4.277 2.976 1.00 0.00 O ATOM 69 CB SER A 6 3.063 -6.893 4.405 1.00 0.00 C ATOM 70 OG SER A 6 4.006 -6.719 5.448 1.00 0.00 O ATOM 0 H SER A 6 0.901 -6.568 3.182 1.00 0.00 H new ATOM 0 HA SER A 6 2.630 -4.806 4.642 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.198 -7.440 4.780 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.502 -7.497 3.611 1.00 0.00 H new ATOM 0 HG SER A 6 4.276 -7.595 5.794 1.00 0.00 H new ATOM 76 N ASP A 7 3.356 -5.604 1.525 1.00 0.00 N ATOM 77 CA ASP A 7 4.180 -5.231 0.386 1.00 0.00 C ATOM 78 C ASP A 7 3.865 -3.799 -0.009 1.00 0.00 C ATOM 79 O ASP A 7 4.766 -2.986 -0.230 1.00 0.00 O ATOM 80 CB ASP A 7 3.927 -6.173 -0.793 1.00 0.00 C ATOM 81 CG ASP A 7 5.207 -6.620 -1.479 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.132 -5.789 -1.617 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.283 -7.799 -1.882 1.00 0.00 O ATOM 0 H ASP A 7 2.620 -6.277 1.311 1.00 0.00 H new ATOM 0 HA ASP A 7 5.231 -5.310 0.663 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.384 -7.050 -0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.287 -5.673 -1.520 1.00 0.00 H new ATOM 88 N CYS A 8 2.569 -3.498 -0.058 1.00 0.00 N ATOM 89 CA CYS A 8 2.096 -2.159 -0.378 1.00 0.00 C ATOM 90 C CYS A 8 2.778 -1.145 0.517 1.00 0.00 C ATOM 91 O CYS A 8 3.359 -0.167 0.045 1.00 0.00 O ATOM 92 CB CYS A 8 0.589 -2.072 -0.169 1.00 0.00 C ATOM 93 SG CYS A 8 -0.108 -0.424 -0.503 1.00 0.00 S ATOM 0 H CYS A 8 1.825 -4.172 0.122 1.00 0.00 H new ATOM 0 HA CYS A 8 2.331 -1.946 -1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.100 -2.800 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.358 -2.352 0.859 1.00 0.00 H new ATOM 98 N ARG A 9 2.702 -1.401 1.820 1.00 0.00 N ATOM 99 CA ARG A 9 3.311 -0.532 2.807 1.00 0.00 C ATOM 100 C ARG A 9 4.788 -0.306 2.501 1.00 0.00 C ATOM 101 O ARG A 9 5.252 0.832 2.501 1.00 0.00 O ATOM 102 CB ARG A 9 3.159 -1.119 4.203 1.00 0.00 C ATOM 103 CG ARG A 9 3.857 -0.284 5.249 1.00 0.00 C ATOM 104 CD ARG A 9 4.320 -1.119 6.433 1.00 0.00 C ATOM 105 NE ARG A 9 4.291 -0.358 7.684 1.00 0.00 N ATOM 106 CZ ARG A 9 4.960 -0.705 8.788 1.00 0.00 C ATOM 107 NH1 ARG A 9 5.707 -1.807 8.809 1.00 0.00 N ATOM 108 NH2 ARG A 9 4.876 0.053 9.876 1.00 0.00 N ATOM 0 H ARG A 9 2.220 -2.210 2.213 1.00 0.00 H new ATOM 0 HA ARG A 9 2.797 0.428 2.766 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.100 -1.197 4.450 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.565 -2.130 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.716 0.215 4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.182 0.497 5.599 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.683 -1.998 6.528 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.333 -1.478 6.250 1.00 0.00 H new ATOM 0 HE ARG A 9 3.725 0.490 7.715 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.772 -2.395 7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.214 -2.063 9.656 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.302 0.896 9.867 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.385 -0.209 10.720 1.00 0.00 H new ATOM 122 N VAL A 10 5.523 -1.390 2.230 1.00 0.00 N ATOM 123 CA VAL A 10 6.946 -1.282 1.912 1.00 0.00 C ATOM 124 C VAL A 10 7.152 -0.322 0.743 1.00 0.00 C ATOM 125 O VAL A 10 8.046 0.524 0.776 1.00 0.00 O ATOM 126 CB VAL A 10 7.566 -2.654 1.568 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.033 -2.504 1.183 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.412 -3.628 2.729 1.00 0.00 C ATOM 0 H VAL A 10 5.158 -2.342 2.225 1.00 0.00 H new ATOM 0 HA VAL A 10 7.449 -0.898 2.800 1.00 0.00 H new ATOM 0 HB VAL A 10 7.028 -3.060 0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.449 -3.483 0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.116 -1.853 0.313 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.585 -2.068 2.016 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.857 -4.586 2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.915 -3.228 3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.354 -3.768 2.949 1.00 0.00 H new ATOM 138 N LYS A 11 6.302 -0.446 -0.276 1.00 0.00 N ATOM 139 CA LYS A 11 6.370 0.427 -1.444 1.00 0.00 C ATOM 140 C LYS A 11 6.038 1.864 -1.059 1.00 0.00 C ATOM 141 O LYS A 11 6.549 2.808 -1.656 1.00 0.00 O ATOM 142 CB LYS A 11 5.407 -0.050 -2.535 1.00 0.00 C ATOM 143 CG LYS A 11 5.702 -1.448 -3.059 1.00 0.00 C ATOM 144 CD LYS A 11 6.402 -1.398 -4.406 1.00 0.00 C ATOM 145 CE LYS A 11 7.914 -1.336 -4.248 1.00 0.00 C ATOM 146 NZ LYS A 11 8.623 -1.729 -5.499 1.00 0.00 N ATOM 0 H LYS A 11 5.559 -1.143 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 11 7.388 0.389 -1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.391 -0.028 -2.142 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.442 0.653 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.326 -1.983 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.771 -2.008 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.132 -2.278 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.058 -0.527 -4.964 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.208 -0.325 -3.967 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.221 -1.994 -3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.650 -1.673 -5.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.363 -2.703 -5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.351 -1.085 -6.269 1.00 0.00 H new ATOM 160 N CYS A 12 5.187 2.019 -0.046 1.00 0.00 N ATOM 161 CA CYS A 12 4.798 3.340 0.427 1.00 0.00 C ATOM 162 C CYS A 12 5.896 3.934 1.308 1.00 0.00 C ATOM 163 O CYS A 12 6.187 5.125 1.223 1.00 0.00 O ATOM 164 CB CYS A 12 3.476 3.271 1.190 1.00 0.00 C ATOM 165 SG CYS A 12 2.067 2.722 0.172 1.00 0.00 S ATOM 0 H CYS A 12 4.756 1.245 0.460 1.00 0.00 H new ATOM 0 HA CYS A 12 4.659 3.989 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.589 2.591 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.253 4.255 1.602 1.00 0.00 H new ATOM 170 N VAL A 13 6.525 3.092 2.134 1.00 0.00 N ATOM 171 CA VAL A 13 7.605 3.540 3.004 1.00 0.00 C ATOM 172 C VAL A 13 8.782 4.055 2.171 1.00 0.00 C ATOM 173 O VAL A 13 9.478 4.988 2.570 1.00 0.00 O ATOM 174 CB VAL A 13 8.082 2.402 3.932 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.285 2.838 4.755 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.948 1.938 4.836 1.00 0.00 C ATOM 0 H VAL A 13 6.302 2.100 2.215 1.00 0.00 H new ATOM 0 HA VAL A 13 7.220 4.351 3.622 1.00 0.00 H new ATOM 0 HB VAL A 13 8.389 1.562 3.309 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.601 2.018 5.400 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.103 3.111 4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.014 3.698 5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.303 1.136 5.483 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.606 2.773 5.448 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.122 1.573 4.225 1.00 0.00 H new ATOM 186 N ALA A 14 8.985 3.440 1.002 1.00 0.00 N ATOM 187 CA ALA A 14 10.063 3.830 0.097 1.00 0.00 C ATOM 188 C ALA A 14 9.648 4.986 -0.814 1.00 0.00 C ATOM 189 O ALA A 14 10.499 5.740 -1.289 1.00 0.00 O ATOM 190 CB ALA A 14 10.494 2.644 -0.744 1.00 0.00 C ATOM 0 H ALA A 14 8.413 2.667 0.662 1.00 0.00 H new ATOM 0 HA ALA A 14 10.899 4.168 0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.298 2.947 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.847 1.845 -0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.647 2.287 -1.330 1.00 0.00 H new ATOM 196 N MET A 15 8.341 5.128 -1.059 1.00 0.00 N ATOM 197 CA MET A 15 7.836 6.199 -1.919 1.00 0.00 C ATOM 198 C MET A 15 7.442 7.432 -1.098 1.00 0.00 C ATOM 199 O MET A 15 6.771 8.335 -1.603 1.00 0.00 O ATOM 200 CB MET A 15 6.632 5.713 -2.733 1.00 0.00 C ATOM 201 CG MET A 15 7.009 4.804 -3.890 1.00 0.00 C ATOM 202 SD MET A 15 5.622 4.466 -4.991 1.00 0.00 S ATOM 203 CE MET A 15 5.449 2.695 -4.782 1.00 0.00 C ATOM 0 H MET A 15 7.619 4.518 -0.676 1.00 0.00 H new ATOM 0 HA MET A 15 8.639 6.480 -2.600 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.948 5.181 -2.072 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.093 6.577 -3.121 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.816 5.264 -4.460 1.00 0.00 H new ATOM 0 HG3 MET A 15 7.393 3.863 -3.497 1.00 0.00 H new ATOM 0 HE1 MET A 15 5.233 2.234 -5.746 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.376 2.283 -4.383 1.00 0.00 H new ATOM 0 HE3 MET A 15 4.633 2.488 -4.090 1.00 0.00 H new ATOM 213 N GLY A 16 7.879 7.475 0.166 1.00 0.00 N ATOM 214 CA GLY A 16 7.577 8.612 1.021 1.00 0.00 C ATOM 215 C GLY A 16 6.154 8.607 1.552 1.00 0.00 C ATOM 216 O GLY A 16 5.355 9.477 1.206 1.00 0.00 O ATOM 0 H GLY A 16 8.435 6.743 0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.271 8.619 1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.745 9.532 0.462 1.00 0.00 H new ATOM 220 N PHE A 17 5.842 7.627 2.399 1.00 0.00 N ATOM 221 CA PHE A 17 4.508 7.513 2.989 1.00 0.00 C ATOM 222 C PHE A 17 4.593 6.978 4.419 1.00 0.00 C ATOM 223 O PHE A 17 5.658 6.538 4.861 1.00 0.00 O ATOM 224 CB PHE A 17 3.618 6.599 2.141 1.00 0.00 C ATOM 225 CG PHE A 17 3.265 7.167 0.797 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.195 8.033 0.658 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.002 6.831 -0.325 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.865 8.555 -0.578 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.678 7.349 -1.564 1.00 0.00 C ATOM 230 CZ PHE A 17 2.609 8.214 -1.690 1.00 0.00 C ATOM 0 H PHE A 17 6.495 6.900 2.692 1.00 0.00 H new ATOM 0 HA PHE A 17 4.065 8.509 3.014 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.125 5.645 1.999 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.699 6.393 2.690 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.611 8.304 1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.840 6.156 -0.231 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.026 9.229 -0.674 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.260 7.078 -2.433 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.355 8.623 -2.657 1.00 0.00 H new ATOM 240 N SER A 18 3.473 7.025 5.140 1.00 0.00 N ATOM 241 CA SER A 18 3.436 6.546 6.522 1.00 0.00 C ATOM 242 C SER A 18 2.963 5.091 6.626 1.00 0.00 C ATOM 243 O SER A 18 2.938 4.526 7.722 1.00 0.00 O ATOM 244 CB SER A 18 2.540 7.450 7.375 1.00 0.00 C ATOM 245 OG SER A 18 3.099 7.651 8.663 1.00 0.00 O ATOM 0 H SER A 18 2.585 7.387 4.793 1.00 0.00 H new ATOM 0 HA SER A 18 4.458 6.583 6.899 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.409 8.411 6.878 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.551 7.002 7.470 1.00 0.00 H new ATOM 0 HG SER A 18 2.510 8.232 9.188 1.00 0.00 H new ATOM 251 N SER A 19 2.602 4.493 5.489 1.00 0.00 N ATOM 252 CA SER A 19 2.131 3.099 5.437 1.00 0.00 C ATOM 253 C SER A 19 1.402 2.818 4.124 1.00 0.00 C ATOM 254 O SER A 19 1.352 3.671 3.237 1.00 0.00 O ATOM 255 CB SER A 19 1.210 2.788 6.624 1.00 0.00 C ATOM 256 OG SER A 19 1.900 2.065 7.627 1.00 0.00 O ATOM 0 H SER A 19 2.626 4.955 4.580 1.00 0.00 H new ATOM 0 HA SER A 19 3.006 2.452 5.495 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.823 3.717 7.042 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.351 2.211 6.281 1.00 0.00 H new ATOM 0 HG SER A 19 2.562 2.648 8.054 1.00 0.00 H new ATOM 262 N GLY A 20 0.841 1.615 4.003 1.00 0.00 N ATOM 263 CA GLY A 20 0.117 1.243 2.794 1.00 0.00 C ATOM 264 C GLY A 20 -0.753 0.013 2.987 1.00 0.00 C ATOM 265 O GLY A 20 -0.531 -0.770 3.913 1.00 0.00 O ATOM 0 H GLY A 20 0.874 0.891 4.720 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.507 2.079 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.830 1.056 1.991 1.00 0.00 H new ATOM 269 N LYS A 21 -1.743 -0.160 2.109 1.00 0.00 N ATOM 270 CA LYS A 21 -2.645 -1.297 2.183 1.00 0.00 C ATOM 271 C LYS A 21 -3.093 -1.725 0.801 1.00 0.00 C ATOM 272 O LYS A 21 -2.684 -1.162 -0.210 1.00 0.00 O ATOM 273 CB LYS A 21 -3.882 -0.961 3.016 1.00 0.00 C ATOM 274 CG LYS A 21 -4.729 0.167 2.440 1.00 0.00 C ATOM 275 CD LYS A 21 -5.781 0.644 3.427 1.00 0.00 C ATOM 276 CE LYS A 21 -6.550 1.842 2.888 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.007 2.753 3.976 1.00 0.00 N ATOM 0 H LYS A 21 -1.936 0.479 1.338 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.097 -2.111 2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.499 -1.855 3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.566 -0.687 4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.084 1.002 2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.216 -0.174 1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.475 -0.169 3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.303 0.911 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.917 2.396 2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.414 1.493 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.526 3.554 3.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.632 2.233 4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.182 3.108 4.501 1.00 0.00 H new ATOM 291 N CYS A 22 -3.952 -2.717 0.781 1.00 0.00 N ATOM 292 CA CYS A 22 -4.489 -3.237 -0.461 1.00 0.00 C ATOM 293 C CYS A 22 -6.006 -3.344 -0.398 1.00 0.00 C ATOM 294 O CYS A 22 -6.560 -3.942 0.525 1.00 0.00 O ATOM 295 CB CYS A 22 -3.871 -4.596 -0.763 1.00 0.00 C ATOM 296 SG CYS A 22 -2.252 -4.496 -1.593 1.00 0.00 S ATOM 0 H CYS A 22 -4.299 -3.186 1.618 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.236 -2.544 -1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.758 -5.149 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.557 -5.166 -1.390 1.00 0.00 H new ATOM 301 N ILE A 23 -6.667 -2.765 -1.396 1.00 0.00 N ATOM 302 CA ILE A 23 -8.115 -2.791 -1.480 1.00 0.00 C ATOM 303 C ILE A 23 -8.543 -3.922 -2.430 1.00 0.00 C ATOM 304 O ILE A 23 -7.895 -4.970 -2.442 1.00 0.00 O ATOM 305 CB ILE A 23 -8.640 -1.400 -1.934 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.112 -1.229 -1.551 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.426 -1.176 -3.429 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.321 -0.313 -0.366 1.00 0.00 C ATOM 0 H ILE A 23 -6.213 -2.269 -2.163 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.553 -2.994 -0.503 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.061 -0.639 -1.411 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.659 -0.834 -2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.537 -2.207 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.806 -0.193 -3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.361 -1.232 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.958 -1.943 -3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.386 -0.236 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.802 -0.718 0.503 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.926 0.676 -0.597 1.00 0.00 H new ATOM 320 N ASN A 24 -9.612 -3.729 -3.217 1.00 0.00 N ATOM 321 CA ASN A 24 -10.072 -4.752 -4.151 1.00 0.00 C ATOM 322 C ASN A 24 -8.893 -5.444 -4.829 1.00 0.00 C ATOM 323 O ASN A 24 -8.843 -6.672 -4.914 1.00 0.00 O ATOM 324 CB ASN A 24 -10.986 -4.134 -5.214 1.00 0.00 C ATOM 325 CG ASN A 24 -12.403 -4.672 -5.148 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.620 -5.883 -5.091 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.379 -3.771 -5.161 1.00 0.00 N ATOM 0 H ASN A 24 -10.169 -2.874 -3.221 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.632 -5.494 -3.583 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.006 -3.052 -5.086 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.572 -4.331 -6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.352 -4.073 -5.123 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.155 -2.777 -5.209 1.00 0.00 H new ATOM 334 N SER A 25 -7.944 -4.635 -5.291 1.00 0.00 N ATOM 335 CA SER A 25 -6.744 -5.131 -5.950 1.00 0.00 C ATOM 336 C SER A 25 -5.816 -3.971 -6.316 1.00 0.00 C ATOM 337 O SER A 25 -5.156 -3.989 -7.360 1.00 0.00 O ATOM 338 CB SER A 25 -7.114 -5.943 -7.196 1.00 0.00 C ATOM 339 OG SER A 25 -6.860 -7.325 -6.997 1.00 0.00 O ATOM 0 H SER A 25 -7.987 -3.618 -5.218 1.00 0.00 H new ATOM 0 HA SER A 25 -6.215 -5.787 -5.259 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.168 -5.794 -7.432 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.542 -5.584 -8.051 1.00 0.00 H new ATOM 0 HG SER A 25 -7.375 -7.645 -6.227 1.00 0.00 H new ATOM 345 N LYS A 26 -5.775 -2.957 -5.450 1.00 0.00 N ATOM 346 CA LYS A 26 -4.937 -1.785 -5.682 1.00 0.00 C ATOM 347 C LYS A 26 -4.318 -1.274 -4.383 1.00 0.00 C ATOM 348 O LYS A 26 -5.030 -0.915 -3.444 1.00 0.00 O ATOM 349 CB LYS A 26 -5.753 -0.671 -6.344 1.00 0.00 C ATOM 350 CG LYS A 26 -5.933 -0.857 -7.844 1.00 0.00 C ATOM 351 CD LYS A 26 -5.802 0.463 -8.588 1.00 0.00 C ATOM 352 CE LYS A 26 -5.708 0.255 -10.094 1.00 0.00 C ATOM 353 NZ LYS A 26 -4.434 -0.413 -10.491 1.00 0.00 N ATOM 0 H LYS A 26 -6.312 -2.926 -4.584 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.128 -2.084 -6.348 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.734 -0.621 -5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.263 0.285 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.189 -1.561 -8.216 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.912 -1.293 -8.043 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.660 1.095 -8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.915 0.992 -8.238 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.552 -0.347 -10.430 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.784 1.219 -10.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.284 -0.294 -11.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.641 0.016 -9.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.488 -1.427 -10.265 1.00 0.00 H new ATOM 367 N CYS A 27 -2.987 -1.243 -4.347 1.00 0.00 N ATOM 368 CA CYS A 27 -2.242 -0.777 -3.198 1.00 0.00 C ATOM 369 C CYS A 27 -2.449 0.711 -2.986 1.00 0.00 C ATOM 370 O CYS A 27 -2.347 1.516 -3.913 1.00 0.00 O ATOM 371 CB CYS A 27 -0.761 -1.081 -3.404 1.00 0.00 C ATOM 372 SG CYS A 27 0.390 -0.053 -2.433 1.00 0.00 S ATOM 0 H CYS A 27 -2.399 -1.544 -5.124 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.601 -1.294 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.584 -2.128 -3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.526 -0.960 -4.461 1.00 0.00 H new ATOM 377 N LYS A 28 -2.729 1.050 -1.746 1.00 0.00 N ATOM 378 CA LYS A 28 -2.946 2.431 -1.334 1.00 0.00 C ATOM 379 C LYS A 28 -1.929 2.811 -0.271 1.00 0.00 C ATOM 380 O LYS A 28 -1.502 1.967 0.514 1.00 0.00 O ATOM 381 CB LYS A 28 -4.370 2.607 -0.800 1.00 0.00 C ATOM 382 CG LYS A 28 -4.653 3.993 -0.238 1.00 0.00 C ATOM 383 CD LYS A 28 -6.042 4.481 -0.628 1.00 0.00 C ATOM 384 CE LYS A 28 -5.978 5.564 -1.693 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.318 5.860 -2.279 1.00 0.00 N ATOM 0 H LYS A 28 -2.814 0.375 -0.986 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.820 3.087 -2.196 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.077 2.401 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.549 1.866 -0.020 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.566 3.971 0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.904 4.695 -0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.632 3.642 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.553 4.867 0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.565 6.474 -1.258 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.298 5.252 -2.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.225 6.604 -3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.703 4.999 -2.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.961 6.184 -1.529 1.00 0.00 H new ATOM 399 N CYS A 29 -1.536 4.074 -0.252 1.00 0.00 N ATOM 400 CA CYS A 29 -0.555 4.538 0.716 1.00 0.00 C ATOM 401 C CYS A 29 -1.199 5.369 1.816 1.00 0.00 C ATOM 402 O CYS A 29 -2.223 6.022 1.609 1.00 0.00 O ATOM 403 CB CYS A 29 0.543 5.340 0.022 1.00 0.00 C ATOM 404 SG CYS A 29 1.663 4.330 -1.000 1.00 0.00 S ATOM 0 H CYS A 29 -1.878 4.792 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.112 3.657 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.081 6.101 -0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.129 5.863 0.777 1.00 0.00 H new ATOM 409 N TYR A 30 -0.580 5.325 2.991 1.00 0.00 N ATOM 410 CA TYR A 30 -1.061 6.056 4.157 1.00 0.00 C ATOM 411 C TYR A 30 -0.358 7.409 4.266 1.00 0.00 C ATOM 412 O TYR A 30 0.338 7.688 5.247 1.00 0.00 O ATOM 413 CB TYR A 30 -0.821 5.246 5.438 1.00 0.00 C ATOM 414 CG TYR A 30 -1.618 3.957 5.542 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.269 3.404 4.444 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.709 3.290 6.756 1.00 0.00 C ATOM 417 CE1 TYR A 30 -2.990 2.232 4.557 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.429 2.116 6.877 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.066 1.591 5.775 1.00 0.00 C ATOM 420 OH TYR A 30 -3.783 0.422 5.894 1.00 0.00 O ATOM 0 H TYR A 30 0.267 4.783 3.161 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.132 6.219 4.037 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.240 5.006 5.504 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.060 5.873 6.297 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.209 3.900 3.487 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.208 3.696 7.622 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.492 1.819 3.695 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.491 1.613 7.831 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.733 0.101 6.818 1.00 0.00 H new ATOM 430 N LYS A 31 -0.542 8.244 3.243 1.00 0.00 N ATOM 431 CA LYS A 31 0.070 9.573 3.209 1.00 0.00 C ATOM 432 C LYS A 31 -0.430 10.440 4.366 1.00 0.00 C ATOM 433 O LYS A 31 0.416 10.908 5.157 1.00 0.00 O ATOM 434 CB LYS A 31 -0.209 10.269 1.867 1.00 0.00 C ATOM 435 CG LYS A 31 -1.646 10.132 1.376 1.00 0.00 C ATOM 436 CD LYS A 31 -2.055 11.312 0.507 1.00 0.00 C ATOM 437 CE LYS A 31 -1.489 11.191 -0.902 1.00 0.00 C ATOM 438 NZ LYS A 31 -2.561 11.154 -1.938 1.00 0.00 N ATOM 439 OXT LYS A 31 -1.659 10.639 4.477 1.00 0.00 O ATOM 0 H LYS A 31 -1.111 8.023 2.426 1.00 0.00 H new ATOM 0 HA LYS A 31 1.147 9.444 3.318 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.030 11.328 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.461 9.858 1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.751 9.207 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.318 10.059 2.231 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.142 11.370 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.706 12.239 0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.825 12.033 -1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.886 10.286 -0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.130 11.071 -2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.180 10.336 -1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.121 12.029 -1.889 1.00 0.00 H new