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= -0.261 USER MOD Single : A 9 THR OG1 : rot -18:sc= 0.339 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -132:sc= -0.176 (180deg=-4!) 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= -0.0909 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= -0.0989 K(o=-0.099,f=-2.9!) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.556) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.18 F(o=-5.7!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.738 -5.667 -2.723 1.00 0.00 N ATOM 54 CA CYS A 5 10.652 -6.158 -3.648 1.00 0.00 C ATOM 55 C CYS A 5 11.120 -7.379 -4.438 1.00 0.00 C ATOM 56 O CYS A 5 12.240 -7.457 -4.899 1.00 0.00 O ATOM 57 CB CYS A 5 10.328 -4.999 -4.598 1.00 0.00 C ATOM 58 SG CYS A 5 8.721 -5.303 -5.387 1.00 0.00 S ATOM 0 HA CYS A 5 9.772 -6.463 -3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.304 -4.058 -4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.106 -4.906 -5.355 1.00 0.00 H new ATOM 63 N TYR A 6 10.239 -8.328 -4.596 1.00 0.00 N ATOM 64 CA TYR A 6 10.571 -9.566 -5.358 1.00 0.00 C ATOM 65 C TYR A 6 9.383 -9.907 -6.259 1.00 0.00 C ATOM 66 O TYR A 6 8.313 -9.343 -6.108 1.00 0.00 O ATOM 67 CB TYR A 6 10.833 -10.651 -4.297 1.00 0.00 C ATOM 68 CG TYR A 6 9.578 -10.999 -3.547 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.687 -11.925 -4.084 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.320 -10.412 -2.309 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.527 -12.268 -3.385 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.157 -10.749 -1.603 1.00 0.00 C ATOM 73 CZ TYR A 6 7.259 -11.678 -2.142 1.00 0.00 C ATOM 74 OH TYR A 6 6.114 -12.015 -1.451 1.00 0.00 O ATOM 0 H TYR A 6 9.290 -8.298 -4.224 1.00 0.00 H new ATOM 0 HA TYR A 6 11.445 -9.464 -6.002 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.230 -11.544 -4.779 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.592 -10.302 -3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.893 -12.379 -5.042 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.016 -9.698 -1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.837 -12.987 -3.802 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.954 -10.293 -0.645 1.00 0.00 H new ATOM 0 HH TYR A 6 6.082 -11.516 -0.608 1.00 0.00 H new ATOM 84 N GLU A 7 9.547 -10.788 -7.208 1.00 0.00 N ATOM 85 CA GLU A 7 8.400 -11.091 -8.107 1.00 0.00 C ATOM 86 C GLU A 7 8.061 -12.578 -8.079 1.00 0.00 C ATOM 87 O GLU A 7 8.909 -13.422 -7.865 1.00 0.00 O ATOM 88 CB GLU A 7 8.880 -10.662 -9.499 1.00 0.00 C ATOM 89 CG GLU A 7 9.800 -11.700 -10.122 1.00 0.00 C ATOM 90 CD GLU A 7 10.564 -11.072 -11.289 1.00 0.00 C ATOM 91 OE1 GLU A 7 9.918 -10.567 -12.191 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.784 -11.106 -11.259 1.00 0.00 O ATOM 0 H GLU A 7 10.408 -11.302 -7.397 1.00 0.00 H new ATOM 0 HA GLU A 7 7.490 -10.572 -7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.019 -10.503 -10.148 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.404 -9.709 -9.425 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.500 -12.075 -9.376 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.219 -12.553 -10.471 1.00 0.00 H new ATOM 99 N GLY A 8 6.816 -12.894 -8.302 1.00 0.00 N ATOM 100 CA GLY A 8 6.395 -14.321 -8.301 1.00 0.00 C ATOM 101 C GLY A 8 4.908 -14.474 -7.949 1.00 0.00 C ATOM 102 O GLY A 8 4.043 -13.996 -8.657 1.00 0.00 O ATOM 0 H GLY A 8 6.070 -12.223 -8.485 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.583 -14.757 -9.282 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.998 -14.878 -7.584 1.00 0.00 H new ATOM 106 N THR A 9 4.604 -15.183 -6.886 1.00 0.00 N ATOM 107 CA THR A 9 3.183 -15.419 -6.518 1.00 0.00 C ATOM 108 C THR A 9 3.039 -15.711 -5.002 1.00 0.00 C ATOM 109 O THR A 9 2.116 -16.385 -4.590 1.00 0.00 O ATOM 110 CB THR A 9 2.854 -16.683 -7.297 1.00 0.00 C ATOM 111 OG1 THR A 9 3.021 -16.438 -8.687 1.00 0.00 O ATOM 112 CG2 THR A 9 1.415 -17.144 -7.026 1.00 0.00 C ATOM 0 H THR A 9 5.287 -15.607 -6.259 1.00 0.00 H new ATOM 0 HA THR A 9 2.541 -14.565 -6.734 1.00 0.00 H new ATOM 0 HB THR A 9 3.532 -17.473 -6.972 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.024 -15.472 -8.851 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.209 -18.050 -7.597 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.293 -17.350 -5.963 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.719 -16.360 -7.326 1.00 0.00 H new ATOM 120 N ASN A 10 3.961 -15.270 -4.171 1.00 0.00 N ATOM 121 CA ASN A 10 3.865 -15.612 -2.705 1.00 0.00 C ATOM 122 C ASN A 10 2.776 -14.834 -1.969 1.00 0.00 C ATOM 123 O ASN A 10 2.400 -15.173 -0.864 1.00 0.00 O ATOM 124 CB ASN A 10 5.238 -15.292 -2.136 1.00 0.00 C ATOM 125 CG ASN A 10 5.377 -15.926 -0.744 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.577 -17.120 -0.635 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.260 -15.191 0.339 1.00 0.00 N ATOM 0 H ASN A 10 4.763 -14.698 -4.436 1.00 0.00 H new ATOM 0 HA ASN A 10 3.585 -16.658 -2.577 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.015 -15.671 -2.799 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.374 -14.212 -2.071 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.337 -15.623 1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.092 -14.188 0.259 1.00 0.00 H new ATOM 134 N CYS A 11 2.247 -13.837 -2.578 1.00 0.00 N ATOM 135 CA CYS A 11 1.144 -13.060 -1.932 1.00 0.00 C ATOM 136 C CYS A 11 -0.065 -13.073 -2.818 1.00 0.00 C ATOM 137 O CYS A 11 -0.906 -12.196 -2.768 1.00 0.00 O ATOM 138 CB CYS A 11 1.671 -11.641 -1.728 1.00 0.00 C ATOM 139 SG CYS A 11 2.751 -11.581 -0.272 1.00 0.00 S ATOM 0 H CYS A 11 2.522 -13.510 -3.504 1.00 0.00 H new ATOM 0 HA CYS A 11 0.847 -13.491 -0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.221 -11.318 -2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.838 -10.950 -1.601 1.00 0.00 H new ATOM 144 N GLY A 12 -0.163 -14.070 -3.630 1.00 0.00 N ATOM 145 CA GLY A 12 -1.329 -14.141 -4.522 1.00 0.00 C ATOM 146 C GLY A 12 -1.185 -13.092 -5.622 1.00 0.00 C ATOM 147 O GLY A 12 -2.135 -12.748 -6.297 1.00 0.00 O ATOM 0 H GLY A 12 0.508 -14.833 -3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.407 -15.136 -4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.245 -13.969 -3.957 1.00 0.00 H new ATOM 151 N LYS A 13 0.000 -12.569 -5.793 1.00 0.00 N ATOM 152 CA LYS A 13 0.223 -11.531 -6.824 1.00 0.00 C ATOM 153 C LYS A 13 0.541 -12.173 -8.162 1.00 0.00 C ATOM 154 O LYS A 13 1.543 -11.912 -8.790 1.00 0.00 O ATOM 155 CB LYS A 13 1.386 -10.727 -6.293 1.00 0.00 C ATOM 156 CG LYS A 13 2.701 -11.487 -6.488 1.00 0.00 C ATOM 157 CD LYS A 13 3.770 -10.904 -5.580 1.00 0.00 C ATOM 158 CE LYS A 13 4.527 -12.041 -4.889 1.00 0.00 C ATOM 159 NZ LYS A 13 5.740 -12.247 -5.726 1.00 0.00 N ATOM 0 H LYS A 13 0.827 -12.824 -5.253 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.652 -10.906 -7.000 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.435 -9.767 -6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.236 -10.516 -5.234 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.558 -12.544 -6.264 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.019 -11.422 -7.529 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.461 -10.292 -6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.314 -10.251 -4.836 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.792 -11.776 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.922 -12.946 -4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.857 -13.261 -5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.635 -11.730 -6.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.576 -11.894 -5.218 1.00 0.00 H new ATOM 173 N VAL A 14 -0.342 -13.000 -8.597 1.00 0.00 N ATOM 174 CA VAL A 14 -0.156 -13.671 -9.916 1.00 0.00 C ATOM 175 C VAL A 14 -0.221 -12.600 -11.015 1.00 0.00 C ATOM 176 O VAL A 14 -1.275 -12.069 -11.306 1.00 0.00 O ATOM 177 CB VAL A 14 -1.326 -14.662 -10.028 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.480 -15.141 -11.478 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.076 -15.877 -9.121 1.00 0.00 C ATOM 0 H VAL A 14 -1.197 -13.251 -8.101 1.00 0.00 H new ATOM 0 HA VAL A 14 0.799 -14.188 -10.015 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.239 -14.154 -9.716 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.312 -15.842 -11.543 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.675 -14.286 -12.125 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.563 -15.636 -11.797 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.910 -16.573 -9.207 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.155 -16.375 -9.425 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.985 -15.546 -8.086 1.00 0.00 H new ATOM 189 N GLY A 15 0.893 -12.270 -11.623 1.00 0.00 N ATOM 190 CA GLY A 15 0.867 -11.220 -12.694 1.00 0.00 C ATOM 191 C GLY A 15 1.376 -9.876 -12.142 1.00 0.00 C ATOM 192 O GLY A 15 1.774 -9.009 -12.895 1.00 0.00 O ATOM 0 H GLY A 15 1.809 -12.675 -11.429 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.487 -11.533 -13.534 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.148 -11.103 -13.073 1.00 0.00 H new ATOM 196 N LYS A 16 1.385 -9.692 -10.840 1.00 0.00 N ATOM 197 CA LYS A 16 1.888 -8.399 -10.274 1.00 0.00 C ATOM 198 C LYS A 16 3.148 -8.666 -9.412 1.00 0.00 C ATOM 199 O LYS A 16 3.926 -9.540 -9.743 1.00 0.00 O ATOM 200 CB LYS A 16 0.737 -7.821 -9.459 1.00 0.00 C ATOM 201 CG LYS A 16 -0.532 -7.712 -10.322 1.00 0.00 C ATOM 202 CD LYS A 16 -1.651 -7.048 -9.510 1.00 0.00 C ATOM 203 CE LYS A 16 -2.459 -8.124 -8.776 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.225 -7.396 -7.721 1.00 0.00 N ATOM 0 H LYS A 16 1.069 -10.375 -10.152 1.00 0.00 H new ATOM 0 HA LYS A 16 2.188 -7.690 -11.045 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.542 -8.454 -8.594 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.011 -6.837 -9.079 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.325 -7.129 -11.219 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.846 -8.702 -10.651 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.226 -6.345 -8.793 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.303 -6.476 -10.170 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.130 -8.645 -9.459 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.803 -8.876 -8.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.800 -8.073 -7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.562 -6.915 -7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.847 -6.692 -8.167 1.00 0.00 H new ATOM 218 N TYR A 17 3.390 -7.941 -8.326 1.00 0.00 N ATOM 219 CA TYR A 17 4.632 -8.221 -7.528 1.00 0.00 C ATOM 220 C TYR A 17 4.381 -7.973 -6.018 1.00 0.00 C ATOM 221 O TYR A 17 3.306 -7.542 -5.640 1.00 0.00 O ATOM 222 CB TYR A 17 5.690 -7.266 -8.073 1.00 0.00 C ATOM 223 CG TYR A 17 5.685 -7.286 -9.584 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.829 -6.461 -10.325 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.550 -8.152 -10.237 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.853 -6.517 -11.727 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.581 -8.210 -11.625 1.00 0.00 C ATOM 228 CZ TYR A 17 5.731 -7.393 -12.376 1.00 0.00 C ATOM 229 OH TYR A 17 5.757 -7.449 -13.755 1.00 0.00 O ATOM 0 H TYR A 17 2.796 -7.191 -7.972 1.00 0.00 H new ATOM 0 HA TYR A 17 4.947 -9.260 -7.619 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.496 -6.255 -7.715 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.674 -7.552 -7.702 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.154 -5.786 -9.820 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.206 -8.788 -9.661 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.195 -5.885 -12.305 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.261 -8.885 -12.123 1.00 0.00 H new ATOM 0 HH TYR A 17 6.423 -8.107 -14.043 1.00 0.00 H new ATOM 239 N CYS A 18 5.347 -8.245 -5.139 1.00 0.00 N ATOM 240 CA CYS A 18 5.099 -8.026 -3.676 1.00 0.00 C ATOM 241 C CYS A 18 6.300 -7.352 -3.008 1.00 0.00 C ATOM 242 O CYS A 18 7.401 -7.372 -3.514 1.00 0.00 O ATOM 243 CB CYS A 18 4.907 -9.432 -3.087 1.00 0.00 C ATOM 244 SG CYS A 18 3.284 -10.076 -3.543 1.00 0.00 S ATOM 0 H CYS A 18 6.273 -8.601 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 18 4.238 -7.378 -3.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.688 -10.098 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.002 -9.397 -2.002 1.00 0.00 H new ATOM 249 N CYS A 19 6.083 -6.764 -1.863 1.00 0.00 N ATOM 250 CA CYS A 19 7.186 -6.096 -1.130 1.00 0.00 C ATOM 251 C CYS A 19 7.102 -6.419 0.371 1.00 0.00 C ATOM 252 O CYS A 19 6.185 -5.995 1.062 1.00 0.00 O ATOM 253 CB CYS A 19 6.999 -4.598 -1.396 1.00 0.00 C ATOM 254 SG CYS A 19 5.250 -4.163 -1.283 1.00 0.00 S ATOM 0 H CYS A 19 5.174 -6.720 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 19 8.168 -6.434 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.574 -4.018 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.382 -4.345 -2.385 1.00 0.00 H new ATOM 353 N CYS A 26 4.039 -8.889 3.503 1.00 0.00 N ATOM 354 CA CYS A 26 3.357 -9.319 2.231 1.00 0.00 C ATOM 355 C CYS A 26 2.463 -8.195 1.673 1.00 0.00 C ATOM 356 O CYS A 26 1.251 -8.279 1.731 1.00 0.00 O ATOM 357 CB CYS A 26 2.497 -10.541 2.614 1.00 0.00 C ATOM 358 SG CYS A 26 1.471 -11.032 1.200 1.00 0.00 S ATOM 0 HA CYS A 26 4.085 -9.556 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.138 -11.369 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.865 -10.300 3.468 1.00 0.00 H new ATOM 363 N VAL A 27 3.040 -7.150 1.116 1.00 0.00 N ATOM 364 CA VAL A 27 2.188 -6.057 0.548 1.00 0.00 C ATOM 365 C VAL A 27 2.403 -6.020 -0.961 1.00 0.00 C ATOM 366 O VAL A 27 3.470 -5.706 -1.431 1.00 0.00 O ATOM 367 CB VAL A 27 2.689 -4.768 1.190 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.843 -3.603 0.678 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.557 -4.871 2.711 1.00 0.00 C ATOM 0 H VAL A 27 4.047 -7.011 1.032 1.00 0.00 H new ATOM 0 HA VAL A 27 1.125 -6.200 0.742 1.00 0.00 H new ATOM 0 HB VAL A 27 3.736 -4.606 0.933 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.191 -2.674 1.130 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.935 -3.536 -0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.799 -3.767 0.944 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.915 -3.950 3.171 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.511 -5.026 2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.151 -5.711 3.072 1.00 0.00 H new ATOM 379 N CYS A 28 1.413 -6.393 -1.722 1.00 0.00 N ATOM 380 CA CYS A 28 1.610 -6.450 -3.200 1.00 0.00 C ATOM 381 C CYS A 28 0.731 -5.469 -3.967 1.00 0.00 C ATOM 382 O CYS A 28 -0.261 -4.968 -3.476 1.00 0.00 O ATOM 383 CB CYS A 28 1.224 -7.887 -3.551 1.00 0.00 C ATOM 384 SG CYS A 28 2.016 -9.021 -2.391 1.00 0.00 S ATOM 0 H CYS A 28 0.485 -6.658 -1.391 1.00 0.00 H new ATOM 0 HA CYS A 28 2.629 -6.176 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.141 -8.005 -3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.531 -8.119 -4.571 1.00 0.00 H new ATOM 389 N TYR A 29 1.117 -5.204 -5.189 1.00 0.00 N ATOM 390 CA TYR A 29 0.358 -4.270 -6.046 1.00 0.00 C ATOM 391 C TYR A 29 0.528 -4.670 -7.505 1.00 0.00 C ATOM 392 O TYR A 29 1.274 -5.572 -7.813 1.00 0.00 O ATOM 393 CB TYR A 29 1.020 -2.933 -5.879 1.00 0.00 C ATOM 394 CG TYR A 29 0.949 -2.463 -4.470 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.888 -2.911 -3.556 1.00 0.00 C ATOM 396 CD2 TYR A 29 -0.023 -1.542 -4.100 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.860 -2.440 -2.249 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.065 -1.066 -2.793 1.00 0.00 C ATOM 399 CZ TYR A 29 0.881 -1.513 -1.859 1.00 0.00 C ATOM 400 OH TYR A 29 0.848 -1.044 -0.561 1.00 0.00 O ATOM 0 H TYR A 29 1.944 -5.608 -5.629 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.699 -4.266 -5.781 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.063 -3.001 -6.189 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.540 -2.204 -6.532 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.640 -3.625 -3.858 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.745 -1.196 -4.825 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.591 -2.787 -1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.823 -0.355 -2.499 1.00 0.00 H new ATOM 0 HH TYR A 29 0.108 -0.409 -0.461 1.00 0.00 H new ATOM 410 N ASP A 30 -0.127 -3.993 -8.408 1.00 0.00 N ATOM 411 CA ASP A 30 0.037 -4.338 -9.843 1.00 0.00 C ATOM 412 C ASP A 30 1.298 -3.706 -10.445 1.00 0.00 C ATOM 413 O ASP A 30 2.021 -4.343 -11.187 1.00 0.00 O ATOM 414 CB ASP A 30 -1.228 -3.835 -10.526 1.00 0.00 C ATOM 415 CG ASP A 30 -1.162 -2.318 -10.735 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.866 -1.622 -9.778 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.407 -1.883 -11.848 1.00 0.00 O ATOM 0 H ASP A 30 -0.764 -3.221 -8.213 1.00 0.00 H new ATOM 0 HA ASP A 30 0.168 -5.411 -9.981 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.352 -4.335 -11.487 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.099 -4.087 -9.921 1.00 0.00 H new ATOM 422 N SER A 31 1.575 -2.470 -10.137 1.00 0.00 N ATOM 423 CA SER A 31 2.805 -1.827 -10.709 1.00 0.00 C ATOM 424 C SER A 31 4.016 -2.240 -9.873 1.00 0.00 C ATOM 425 O SER A 31 4.078 -1.908 -8.711 1.00 0.00 O ATOM 426 CB SER A 31 2.561 -0.327 -10.632 1.00 0.00 C ATOM 427 OG SER A 31 1.212 -0.051 -10.989 1.00 0.00 O ATOM 0 H SER A 31 1.015 -1.878 -9.523 1.00 0.00 H new ATOM 0 HA SER A 31 3.002 -2.129 -11.738 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.764 0.035 -9.624 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.241 0.199 -11.302 1.00 0.00 H new ATOM 0 HG SER A 31 1.051 0.914 -10.939 1.00 0.00 H new ATOM 433 N LYS A 32 4.988 -2.957 -10.413 1.00 0.00 N ATOM 434 CA LYS A 32 6.159 -3.329 -9.552 1.00 0.00 C ATOM 435 C LYS A 32 6.639 -2.025 -8.893 1.00 0.00 C ATOM 436 O LYS A 32 7.031 -1.984 -7.741 1.00 0.00 O ATOM 437 CB LYS A 32 7.220 -3.962 -10.497 1.00 0.00 C ATOM 438 CG LYS A 32 7.996 -2.894 -11.284 1.00 0.00 C ATOM 439 CD LYS A 32 9.290 -3.521 -11.837 1.00 0.00 C ATOM 440 CE LYS A 32 8.925 -4.536 -12.938 1.00 0.00 C ATOM 441 NZ LYS A 32 9.868 -5.672 -12.737 1.00 0.00 N ATOM 0 H LYS A 32 5.019 -3.288 -11.377 1.00 0.00 H new ATOM 0 HA LYS A 32 5.936 -4.049 -8.765 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.918 -4.560 -9.911 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.727 -4.640 -11.194 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.385 -2.510 -12.101 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.233 -2.049 -10.638 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.941 -2.746 -12.241 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.841 -4.015 -11.037 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.889 -4.862 -12.848 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.037 -4.100 -13.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.683 -6.407 -13.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.846 -5.333 -12.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.734 -6.071 -11.786 1.00 0.00 H new ATOM 455 N ALA A 33 6.540 -0.933 -9.617 1.00 0.00 N ATOM 456 CA ALA A 33 6.898 0.375 -9.051 1.00 0.00 C ATOM 457 C ALA A 33 6.040 0.627 -7.821 1.00 0.00 C ATOM 458 O ALA A 33 6.542 1.024 -6.806 1.00 0.00 O ATOM 459 CB ALA A 33 6.563 1.391 -10.142 1.00 0.00 C ATOM 0 H ALA A 33 6.221 -0.909 -10.586 1.00 0.00 H new ATOM 0 HA ALA A 33 7.945 0.436 -8.755 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.804 2.394 -9.791 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.145 1.170 -11.037 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.500 1.335 -10.378 1.00 0.00 H new ATOM 465 N ILE A 34 4.742 0.386 -7.882 1.00 0.00 N ATOM 466 CA ILE A 34 3.918 0.612 -6.682 1.00 0.00 C ATOM 467 C ILE A 34 4.459 -0.226 -5.538 1.00 0.00 C ATOM 468 O ILE A 34 4.325 0.099 -4.380 1.00 0.00 O ATOM 469 CB ILE A 34 2.535 0.220 -7.105 1.00 0.00 C ATOM 470 CG1 ILE A 34 1.935 1.367 -7.917 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.667 -0.033 -5.875 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.427 1.196 -7.957 1.00 0.00 C ATOM 0 H ILE A 34 4.242 0.049 -8.705 1.00 0.00 H new ATOM 0 HA ILE A 34 3.926 1.639 -6.318 1.00 0.00 H new ATOM 0 HB ILE A 34 2.576 -0.690 -7.703 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.195 2.325 -7.467 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.342 1.368 -8.928 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.663 -0.317 -6.190 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.102 -0.837 -5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.615 0.875 -5.274 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.016 2.008 -8.534 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.181 0.243 -8.425 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.032 1.214 -6.941 1.00 0.00 H new ATOM 484 N CYS A 35 5.108 -1.284 -5.877 1.00 0.00 N ATOM 485 CA CYS A 35 5.723 -2.139 -4.814 1.00 0.00 C ATOM 486 C CYS A 35 6.732 -1.260 -4.088 1.00 0.00 C ATOM 487 O CYS A 35 6.528 -0.884 -2.966 1.00 0.00 O ATOM 488 CB CYS A 35 6.440 -3.305 -5.513 1.00 0.00 C ATOM 489 SG CYS A 35 7.383 -4.255 -4.287 1.00 0.00 S ATOM 0 H CYS A 35 5.247 -1.606 -6.835 1.00 0.00 H new ATOM 0 HA CYS A 35 4.990 -2.537 -4.112 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.713 -3.949 -6.008 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.107 -2.925 -6.286 1.00 0.00 H new ATOM 494 N ASN A 36 7.801 -0.889 -4.734 1.00 0.00 N ATOM 495 CA ASN A 36 8.788 0.017 -4.048 1.00 0.00 C ATOM 496 C ASN A 36 8.089 1.288 -3.514 1.00 0.00 C ATOM 497 O ASN A 36 8.217 1.652 -2.362 1.00 0.00 O ATOM 498 CB ASN A 36 9.806 0.395 -5.138 1.00 0.00 C ATOM 499 CG ASN A 36 10.687 -0.817 -5.457 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.188 -1.862 -5.824 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.984 -0.723 -5.331 1.00 0.00 N ATOM 0 H ASN A 36 8.039 -1.162 -5.687 1.00 0.00 H new ATOM 0 HA ASN A 36 9.255 -0.470 -3.192 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.286 0.727 -6.037 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.423 1.228 -4.801 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.576 -1.526 -5.541 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.404 0.154 -5.023 1.00 0.00 H new ATOM 508 N LYS A 37 7.390 1.972 -4.373 1.00 0.00 N ATOM 509 CA LYS A 37 6.696 3.249 -4.017 1.00 0.00 C ATOM 510 C LYS A 37 5.603 3.117 -2.935 1.00 0.00 C ATOM 511 O LYS A 37 5.804 3.468 -1.792 1.00 0.00 O ATOM 512 CB LYS A 37 6.068 3.697 -5.336 1.00 0.00 C ATOM 513 CG LYS A 37 5.653 5.173 -5.260 1.00 0.00 C ATOM 514 CD LYS A 37 4.363 5.316 -4.445 1.00 0.00 C ATOM 515 CE LYS A 37 3.491 6.427 -5.045 1.00 0.00 C ATOM 516 NZ LYS A 37 4.337 7.652 -5.000 1.00 0.00 N ATOM 0 H LYS A 37 7.264 1.691 -5.345 1.00 0.00 H new ATOM 0 HA LYS A 37 7.408 3.951 -3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.778 3.554 -6.151 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.198 3.080 -5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.449 5.759 -4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.504 5.569 -6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.817 4.373 -4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.601 5.548 -3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.197 6.188 -6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.573 6.560 -4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.728 8.495 -5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.905 7.650 -4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.969 7.668 -5.826 1.00 0.00 H new ATOM 530 N ASN A 38 4.427 2.670 -3.315 1.00 0.00 N ATOM 531 CA ASN A 38 3.293 2.572 -2.379 1.00 0.00 C ATOM 532 C ASN A 38 3.548 1.622 -1.234 1.00 0.00 C ATOM 533 O ASN A 38 3.006 1.777 -0.157 1.00 0.00 O ATOM 534 CB ASN A 38 2.187 2.069 -3.258 1.00 0.00 C ATOM 535 CG ASN A 38 1.620 3.222 -4.077 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.996 3.353 -5.312 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 0.869 4.035 -3.576 1.00 0.00 N flip ATOM 0 H ASN A 38 4.215 2.364 -4.265 1.00 0.00 H new ATOM 0 HA ASN A 38 3.080 3.522 -1.889 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.562 1.289 -3.921 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.401 1.621 -2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.576 3.928 -2.605 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.531 4.825 -4.127 1.00 0.00 H new ATOM 544 N CYS A 39 4.338 0.628 -1.457 1.00 0.00 N ATOM 545 CA CYS A 39 4.589 -0.354 -0.346 1.00 0.00 C ATOM 546 C CYS A 39 4.975 0.362 0.954 1.00 0.00 C ATOM 547 O CYS A 39 4.721 -0.125 2.038 1.00 0.00 O ATOM 548 CB CYS A 39 5.744 -1.231 -0.794 1.00 0.00 C ATOM 549 SG CYS A 39 5.177 -2.326 -2.116 1.00 0.00 S ATOM 0 H CYS A 39 4.821 0.439 -2.336 1.00 0.00 H new ATOM 0 HA CYS A 39 3.687 -0.932 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.571 -0.614 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.119 -1.817 0.045 1.00 0.00 H new