USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 8 ASN : amide:sc= -4.1! C(o=-4.1!,f=-3.1!) USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00429 USER MOD Single : A 21 THR OG1 : rot -1:sc= 0.522 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.49 USER MOD Single : A 28 THR OG1 : rot -140:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 21:sc= -0.882 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.092 1.300 4.208 1.00 0.00 N ATOM 2 CA ASN A 8 -5.885 1.403 5.643 1.00 0.00 C ATOM 3 C ASN A 8 -5.958 0.007 6.265 1.00 0.00 C ATOM 4 O ASN A 8 -6.260 -0.133 7.449 1.00 0.00 O ATOM 5 CB ASN A 8 -6.966 2.268 6.295 1.00 0.00 C ATOM 6 CG ASN A 8 -8.353 1.652 6.102 1.00 0.00 C ATOM 7 OD1 ASN A 8 -8.680 0.612 6.648 1.00 0.00 O ATOM 8 ND2 ASN A 8 -9.147 2.350 5.294 1.00 0.00 N ATOM 0 HA ASN A 8 -4.909 1.858 5.811 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.757 2.376 7.359 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.945 3.269 5.863 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.093 2.021 5.100 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.810 3.214 4.869 1.00 0.00 H new ATOM 15 N GLY A 9 -5.676 -0.989 5.439 1.00 0.00 N ATOM 16 CA GLY A 9 -5.706 -2.369 5.894 1.00 0.00 C ATOM 17 C GLY A 9 -5.910 -3.329 4.719 1.00 0.00 C ATOM 18 O GLY A 9 -5.040 -4.145 4.421 1.00 0.00 O ATOM 0 H GLY A 9 -5.426 -0.869 4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.774 -2.607 6.406 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.510 -2.499 6.619 1.00 0.00 H new ATOM 22 N LEU A 10 -7.066 -3.199 4.085 1.00 0.00 N ATOM 23 CA LEU A 10 -7.396 -4.045 2.951 1.00 0.00 C ATOM 24 C LEU A 10 -6.275 -3.961 1.914 1.00 0.00 C ATOM 25 O LEU A 10 -6.086 -2.925 1.280 1.00 0.00 O ATOM 26 CB LEU A 10 -8.775 -3.682 2.396 1.00 0.00 C ATOM 27 CG LEU A 10 -9.941 -3.771 3.382 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.727 -2.459 3.422 1.00 0.00 C ATOM 29 CD2 LEU A 10 -10.838 -4.968 3.065 1.00 0.00 C ATOM 0 H LEU A 10 -7.786 -2.521 4.335 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.466 -5.088 3.261 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.731 -2.665 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.989 -4.337 1.552 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.533 -3.932 4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.550 -2.549 4.131 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.067 -1.649 3.733 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.124 -2.242 2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.659 -5.007 3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -11.240 -4.864 2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.255 -5.887 3.130 1.00 0.00 H new ATOM 41 N PRO A 11 -5.538 -5.096 1.771 1.00 0.00 N ATOM 42 CA PRO A 11 -4.439 -5.160 0.822 1.00 0.00 C ATOM 43 C PRO A 11 -4.960 -5.275 -0.612 1.00 0.00 C ATOM 44 O PRO A 11 -4.950 -6.358 -1.194 1.00 0.00 O ATOM 45 CB PRO A 11 -3.617 -6.364 1.254 1.00 0.00 C ATOM 46 CG PRO A 11 -4.531 -7.199 2.135 1.00 0.00 C ATOM 47 CD PRO A 11 -5.731 -6.343 2.505 1.00 0.00 C ATOM 0 HA PRO A 11 -3.829 -4.257 0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.278 -6.936 0.390 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.726 -6.053 1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.851 -8.098 1.609 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.004 -7.525 3.032 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.665 -6.828 2.223 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.775 -6.167 3.580 1.00 0.00 H new ATOM 55 N VAL A 12 -5.401 -4.143 -1.140 1.00 0.00 N ATOM 56 CA VAL A 12 -5.924 -4.103 -2.495 1.00 0.00 C ATOM 57 C VAL A 12 -5.461 -2.814 -3.178 1.00 0.00 C ATOM 58 O VAL A 12 -6.105 -2.335 -4.109 1.00 0.00 O ATOM 59 CB VAL A 12 -7.447 -4.254 -2.473 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.849 -5.720 -2.304 1.00 0.00 C ATOM 61 CG2 VAL A 12 -8.068 -3.384 -1.379 1.00 0.00 C ATOM 0 H VAL A 12 -5.407 -3.246 -0.654 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.536 -4.938 -3.079 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.833 -3.910 -3.433 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.936 -5.800 -2.291 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.452 -6.304 -3.134 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.446 -6.102 -1.366 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.151 -3.510 -1.385 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.673 -3.683 -0.408 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.823 -2.338 -1.563 1.00 0.00 H new ATOM 71 N CYS A 13 -4.347 -2.291 -2.689 1.00 0.00 N ATOM 72 CA CYS A 13 -3.790 -1.067 -3.240 1.00 0.00 C ATOM 73 C CYS A 13 -3.252 -1.372 -4.640 1.00 0.00 C ATOM 74 O CYS A 13 -3.492 -0.616 -5.579 1.00 0.00 O ATOM 75 CB CYS A 13 -2.711 -0.476 -2.330 1.00 0.00 C ATOM 76 SG CYS A 13 -3.345 0.358 -0.829 1.00 0.00 S ATOM 0 H CYS A 13 -3.815 -2.692 -1.917 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.570 -0.308 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.034 -1.275 -2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.123 0.239 -2.905 1.00 0.00 H new ATOM 81 N GLY A 14 -2.534 -2.482 -4.734 1.00 0.00 N ATOM 82 CA GLY A 14 -1.961 -2.896 -6.003 1.00 0.00 C ATOM 83 C GLY A 14 -0.525 -2.388 -6.147 1.00 0.00 C ATOM 84 O GLY A 14 0.191 -2.791 -7.062 1.00 0.00 O ATOM 0 H GLY A 14 -2.336 -3.107 -3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.975 -3.984 -6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.570 -2.514 -6.823 1.00 0.00 H new ATOM 88 N GLU A 15 -0.147 -1.510 -5.230 1.00 0.00 N ATOM 89 CA GLU A 15 1.190 -0.942 -5.244 1.00 0.00 C ATOM 90 C GLU A 15 1.985 -1.425 -4.029 1.00 0.00 C ATOM 91 O GLU A 15 1.448 -2.121 -3.168 1.00 0.00 O ATOM 92 CB GLU A 15 1.137 0.586 -5.290 1.00 0.00 C ATOM 93 CG GLU A 15 2.157 1.141 -6.287 1.00 0.00 C ATOM 94 CD GLU A 15 1.556 1.234 -7.692 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.336 1.403 -7.834 1.00 0.00 O ATOM 96 OE2 GLU A 15 2.405 1.125 -8.656 1.00 0.00 O ATOM 0 H GLU A 15 -0.744 -1.178 -4.472 1.00 0.00 H new ATOM 0 HA GLU A 15 1.698 -1.283 -6.146 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.135 0.910 -5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.336 0.990 -4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.488 2.128 -5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.038 0.500 -6.306 1.00 0.00 H new ATOM 104 N THR A 16 3.251 -1.038 -3.998 1.00 0.00 N ATOM 105 CA THR A 16 4.126 -1.423 -2.904 1.00 0.00 C ATOM 106 C THR A 16 4.774 -0.187 -2.279 1.00 0.00 C ATOM 107 O THR A 16 4.564 0.932 -2.745 1.00 0.00 O ATOM 108 CB THR A 16 5.140 -2.435 -3.441 1.00 0.00 C ATOM 109 OG1 THR A 16 4.436 -3.113 -4.479 1.00 0.00 O ATOM 110 CG2 THR A 16 5.462 -3.536 -2.429 1.00 0.00 C ATOM 0 H THR A 16 3.693 -0.461 -4.714 1.00 0.00 H new ATOM 0 HA THR A 16 3.566 -1.899 -2.100 1.00 0.00 H new ATOM 0 HB THR A 16 6.058 -1.917 -3.717 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.020 -3.787 -4.884 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.186 -4.227 -2.861 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.880 -3.090 -1.527 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.550 -4.077 -2.177 1.00 0.00 H new ATOM 118 N CYS A 17 5.550 -0.430 -1.231 1.00 0.00 N ATOM 119 CA CYS A 17 6.230 0.651 -0.537 1.00 0.00 C ATOM 120 C CYS A 17 7.472 0.075 0.146 1.00 0.00 C ATOM 121 O CYS A 17 7.510 -0.050 1.370 1.00 0.00 O ATOM 122 CB CYS A 17 5.305 1.355 0.457 1.00 0.00 C ATOM 123 SG CYS A 17 4.588 0.267 1.741 1.00 0.00 S ATOM 0 H CYS A 17 5.722 -1.359 -0.847 1.00 0.00 H new ATOM 0 HA CYS A 17 6.532 1.415 -1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.862 2.154 0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.492 1.826 -0.096 1.00 0.00 H new ATOM 128 N VAL A 18 8.457 -0.260 -0.674 1.00 0.00 N ATOM 129 CA VAL A 18 9.698 -0.819 -0.162 1.00 0.00 C ATOM 130 C VAL A 18 10.550 0.303 0.435 1.00 0.00 C ATOM 131 O VAL A 18 11.408 0.051 1.279 1.00 0.00 O ATOM 132 CB VAL A 18 10.419 -1.592 -1.270 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.483 -2.521 -0.685 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.423 -2.371 -2.131 1.00 0.00 C ATOM 0 H VAL A 18 8.422 -0.156 -1.688 1.00 0.00 H new ATOM 0 HA VAL A 18 9.495 -1.533 0.636 1.00 0.00 H new ATOM 0 HB VAL A 18 10.922 -0.869 -1.912 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.980 -3.058 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.217 -1.932 -0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.011 -3.235 -0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.960 -2.911 -2.910 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.879 -3.080 -1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.719 -1.677 -2.590 1.00 0.00 H new ATOM 144 N GLY A 19 10.283 1.516 -0.026 1.00 0.00 N ATOM 145 CA GLY A 19 11.014 2.676 0.453 1.00 0.00 C ATOM 146 C GLY A 19 10.238 3.396 1.557 1.00 0.00 C ATOM 147 O GLY A 19 10.762 4.306 2.198 1.00 0.00 O ATOM 0 H GLY A 19 9.570 1.720 -0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.988 2.366 0.831 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.197 3.362 -0.374 1.00 0.00 H new ATOM 151 N GLY A 20 9.000 2.963 1.746 1.00 0.00 N ATOM 152 CA GLY A 20 8.146 3.554 2.761 1.00 0.00 C ATOM 153 C GLY A 20 7.296 4.683 2.172 1.00 0.00 C ATOM 154 O GLY A 20 6.840 5.564 2.898 1.00 0.00 O ATOM 0 H GLY A 20 8.568 2.209 1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.497 2.789 3.186 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.758 3.941 3.576 1.00 0.00 H new ATOM 158 N THR A 21 7.109 4.617 0.862 1.00 0.00 N ATOM 159 CA THR A 21 6.322 5.623 0.168 1.00 0.00 C ATOM 160 C THR A 21 5.624 5.008 -1.047 1.00 0.00 C ATOM 161 O THR A 21 6.188 4.974 -2.139 1.00 0.00 O ATOM 162 CB THR A 21 7.249 6.787 -0.187 1.00 0.00 C ATOM 163 OG1 THR A 21 7.516 7.412 1.064 1.00 0.00 O ATOM 164 CG2 THR A 21 6.541 7.870 -1.003 1.00 0.00 C ATOM 0 H THR A 21 7.488 3.884 0.263 1.00 0.00 H new ATOM 0 HA THR A 21 5.523 6.008 0.802 1.00 0.00 H new ATOM 0 HB THR A 21 8.105 6.412 -0.748 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.026 6.946 1.774 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.243 8.673 -1.229 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.170 7.440 -1.934 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.705 8.270 -0.429 1.00 0.00 H new ATOM 172 N CYS A 22 4.407 4.538 -0.815 1.00 0.00 N ATOM 173 CA CYS A 22 3.627 3.927 -1.877 1.00 0.00 C ATOM 174 C CYS A 22 3.635 4.868 -3.083 1.00 0.00 C ATOM 175 O CYS A 22 3.793 6.078 -2.929 1.00 0.00 O ATOM 176 CB CYS A 22 2.204 3.600 -1.418 1.00 0.00 C ATOM 177 SG CYS A 22 1.297 5.005 -0.674 1.00 0.00 S ATOM 0 H CYS A 22 3.942 4.568 0.093 1.00 0.00 H new ATOM 0 HA CYS A 22 4.076 2.974 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.637 3.231 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.249 2.789 -0.691 1.00 0.00 H new ATOM 182 N ASN A 23 3.465 4.277 -4.257 1.00 0.00 N ATOM 183 CA ASN A 23 3.451 5.048 -5.488 1.00 0.00 C ATOM 184 C ASN A 23 2.021 5.503 -5.785 1.00 0.00 C ATOM 185 O ASN A 23 1.776 6.187 -6.777 1.00 0.00 O ATOM 186 CB ASN A 23 3.933 4.206 -6.671 1.00 0.00 C ATOM 187 CG ASN A 23 5.197 4.805 -7.292 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.148 5.653 -8.167 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.329 4.317 -6.791 1.00 0.00 N ATOM 0 H ASN A 23 3.336 3.273 -4.381 1.00 0.00 H new ATOM 0 HA ASN A 23 4.116 5.902 -5.357 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.134 3.188 -6.339 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.147 4.146 -7.424 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.227 4.652 -7.139 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.299 3.608 -6.059 1.00 0.00 H new ATOM 196 N THR A 24 1.113 5.106 -4.904 1.00 0.00 N ATOM 197 CA THR A 24 -0.286 5.464 -5.059 1.00 0.00 C ATOM 198 C THR A 24 -0.751 6.322 -3.879 1.00 0.00 C ATOM 199 O THR A 24 -0.291 6.136 -2.754 1.00 0.00 O ATOM 200 CB THR A 24 -1.089 4.173 -5.225 1.00 0.00 C ATOM 201 OG1 THR A 24 -2.438 4.617 -5.349 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.093 3.319 -3.956 1.00 0.00 C ATOM 0 H THR A 24 1.320 4.540 -4.081 1.00 0.00 H new ATOM 0 HA THR A 24 -0.441 6.077 -5.947 1.00 0.00 H new ATOM 0 HB THR A 24 -0.678 3.593 -6.051 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.028 3.843 -5.462 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.677 2.415 -4.128 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.070 3.047 -3.697 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.535 3.886 -3.137 1.00 0.00 H new ATOM 210 N PRO A 25 -1.679 7.267 -4.186 1.00 0.00 N ATOM 211 CA PRO A 25 -2.210 8.153 -3.165 1.00 0.00 C ATOM 212 C PRO A 25 -3.205 7.418 -2.265 1.00 0.00 C ATOM 213 O PRO A 25 -3.489 6.241 -2.480 1.00 0.00 O ATOM 214 CB PRO A 25 -2.841 9.304 -3.933 1.00 0.00 C ATOM 215 CG PRO A 25 -3.050 8.795 -5.350 1.00 0.00 C ATOM 216 CD PRO A 25 -2.245 7.515 -5.509 1.00 0.00 C ATOM 0 HA PRO A 25 -1.441 8.519 -2.484 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.787 9.602 -3.482 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.193 10.181 -3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.107 8.607 -5.536 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.727 9.542 -6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.877 6.687 -5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.463 7.630 -6.259 1.00 0.00 H new ATOM 224 N GLY A 26 -3.707 8.144 -1.277 1.00 0.00 N ATOM 225 CA GLY A 26 -4.665 7.575 -0.344 1.00 0.00 C ATOM 226 C GLY A 26 -4.362 6.099 -0.077 1.00 0.00 C ATOM 227 O GLY A 26 -5.243 5.250 -0.199 1.00 0.00 O ATOM 0 H GLY A 26 -3.469 9.120 -1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.639 8.130 0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.673 7.676 -0.746 1.00 0.00 H new ATOM 231 N CYS A 27 -3.113 5.839 0.279 1.00 0.00 N ATOM 232 CA CYS A 27 -2.683 4.481 0.562 1.00 0.00 C ATOM 233 C CYS A 27 -2.139 4.437 1.991 1.00 0.00 C ATOM 234 O CYS A 27 -1.763 5.467 2.548 1.00 0.00 O ATOM 235 CB CYS A 27 -1.652 3.990 -0.456 1.00 0.00 C ATOM 236 SG CYS A 27 0.032 3.743 0.215 1.00 0.00 S ATOM 0 H CYS A 27 -2.385 6.546 0.378 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.532 3.803 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.001 3.048 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.600 4.708 -1.274 1.00 0.00 H new ATOM 241 N THR A 28 -2.114 3.233 2.545 1.00 0.00 N ATOM 242 CA THR A 28 -1.622 3.042 3.899 1.00 0.00 C ATOM 243 C THR A 28 -0.430 2.083 3.903 1.00 0.00 C ATOM 244 O THR A 28 -0.552 0.938 4.334 1.00 0.00 O ATOM 245 CB THR A 28 -2.791 2.562 4.763 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.358 3.764 5.277 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.326 1.806 6.009 1.00 0.00 C ATOM 0 H THR A 28 -2.427 2.380 2.081 1.00 0.00 H new ATOM 0 HA THR A 28 -1.249 3.976 4.320 1.00 0.00 H new ATOM 0 HB THR A 28 -3.441 1.919 4.170 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.616 3.630 6.213 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.194 1.488 6.587 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.749 0.931 5.710 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.703 2.460 6.620 1.00 0.00 H new ATOM 255 N CYS A 29 0.695 2.587 3.418 1.00 0.00 N ATOM 256 CA CYS A 29 1.908 1.790 3.359 1.00 0.00 C ATOM 257 C CYS A 29 1.982 0.934 4.625 1.00 0.00 C ATOM 258 O CYS A 29 2.035 1.463 5.735 1.00 0.00 O ATOM 259 CB CYS A 29 3.152 2.664 3.189 1.00 0.00 C ATOM 260 SG CYS A 29 4.740 1.756 3.224 1.00 0.00 S ATOM 0 H CYS A 29 0.792 3.538 3.062 1.00 0.00 H new ATOM 0 HA CYS A 29 1.877 1.142 2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.076 3.199 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.162 3.415 3.979 1.00 0.00 H new ATOM 265 N SER A 30 1.982 -0.375 4.417 1.00 0.00 N ATOM 266 CA SER A 30 2.048 -1.309 5.528 1.00 0.00 C ATOM 267 C SER A 30 3.287 -2.196 5.393 1.00 0.00 C ATOM 268 O SER A 30 3.701 -2.841 6.355 1.00 0.00 O ATOM 269 CB SER A 30 0.785 -2.169 5.600 1.00 0.00 C ATOM 270 OG SER A 30 0.840 -3.109 6.669 1.00 0.00 O ATOM 0 H SER A 30 1.937 -0.810 3.496 1.00 0.00 H new ATOM 0 HA SER A 30 2.118 -0.736 6.453 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.085 -1.525 5.728 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.653 -2.700 4.657 1.00 0.00 H new ATOM 0 HG SER A 30 0.015 -3.638 6.682 1.00 0.00 H new ATOM 276 N TRP A 31 3.845 -2.200 4.190 1.00 0.00 N ATOM 277 CA TRP A 31 5.028 -2.997 3.917 1.00 0.00 C ATOM 278 C TRP A 31 4.664 -4.469 4.121 1.00 0.00 C ATOM 279 O TRP A 31 4.016 -4.821 5.106 1.00 0.00 O ATOM 280 CB TRP A 31 6.205 -2.547 4.785 1.00 0.00 C ATOM 281 CG TRP A 31 7.479 -2.241 3.994 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.971 -1.042 3.654 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.409 -3.205 3.456 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.145 -1.161 2.939 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.420 -2.519 2.814 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.397 -4.610 3.509 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.494 -3.154 2.178 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.476 -5.230 2.867 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.501 -4.553 2.217 1.00 0.00 C ATOM 0 H TRP A 31 3.499 -1.664 3.394 1.00 0.00 H new ATOM 0 HA TRP A 31 5.356 -2.859 2.887 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.913 -1.657 5.343 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.422 -3.325 5.517 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.507 -0.100 3.908 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.708 -0.394 2.570 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.617 -5.167 4.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.275 -2.594 1.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.514 -6.309 2.878 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.300 -5.104 1.744 1.00 0.00 H new ATOM 300 N PRO A 32 5.108 -5.311 3.150 1.00 0.00 N ATOM 301 CA PRO A 32 5.869 -4.813 2.018 1.00 0.00 C ATOM 302 C PRO A 32 4.960 -4.088 1.023 1.00 0.00 C ATOM 303 O PRO A 32 5.429 -3.280 0.222 1.00 0.00 O ATOM 304 CB PRO A 32 6.542 -6.039 1.424 1.00 0.00 C ATOM 305 CG PRO A 32 5.769 -7.236 1.956 1.00 0.00 C ATOM 306 CD PRO A 32 4.898 -6.756 3.105 1.00 0.00 C ATOM 0 HA PRO A 32 6.612 -4.069 2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.516 -6.010 0.335 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.591 -6.090 1.717 1.00 0.00 H new ATOM 0 HG2 PRO A 32 5.155 -7.674 1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.454 -8.013 2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.849 -6.999 2.935 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.186 -7.228 4.044 1.00 0.00 H new ATOM 314 N VAL A 33 3.676 -4.404 1.105 1.00 0.00 N ATOM 315 CA VAL A 33 2.697 -3.794 0.221 1.00 0.00 C ATOM 316 C VAL A 33 1.794 -2.863 1.033 1.00 0.00 C ATOM 317 O VAL A 33 1.535 -3.115 2.209 1.00 0.00 O ATOM 318 CB VAL A 33 1.919 -4.879 -0.527 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.576 -4.427 -1.947 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.695 -6.198 -0.542 1.00 0.00 C ATOM 0 H VAL A 33 3.291 -5.075 1.770 1.00 0.00 H new ATOM 0 HA VAL A 33 3.192 -3.187 -0.537 1.00 0.00 H new ATOM 0 HB VAL A 33 0.983 -5.048 0.005 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.023 -5.216 -2.457 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.965 -3.526 -1.904 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.495 -4.216 -2.494 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.120 -6.952 -1.080 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.654 -6.050 -1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.864 -6.532 0.482 1.00 0.00 H new ATOM 330 N CYS A 34 1.341 -1.807 0.374 1.00 0.00 N ATOM 331 CA CYS A 34 0.473 -0.837 1.020 1.00 0.00 C ATOM 332 C CYS A 34 -0.863 -1.517 1.327 1.00 0.00 C ATOM 333 O CYS A 34 -1.059 -2.686 0.995 1.00 0.00 O ATOM 334 CB CYS A 34 0.291 0.417 0.162 1.00 0.00 C ATOM 335 SG CYS A 34 -1.398 0.654 -0.502 1.00 0.00 S ATOM 0 H CYS A 34 1.559 -1.602 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 34 0.929 -0.499 1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.558 1.290 0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.991 0.374 -0.672 1.00 0.00 H new ATOM 340 N THR A 35 -1.745 -0.758 1.959 1.00 0.00 N ATOM 341 CA THR A 35 -3.056 -1.273 2.315 1.00 0.00 C ATOM 342 C THR A 35 -4.106 -0.163 2.234 1.00 0.00 C ATOM 343 O THR A 35 -3.766 1.019 2.241 1.00 0.00 O ATOM 344 CB THR A 35 -2.953 -1.911 3.702 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.179 -0.981 4.455 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.106 -3.185 3.698 1.00 0.00 C ATOM 0 H THR A 35 -1.578 0.210 2.234 1.00 0.00 H new ATOM 0 HA THR A 35 -3.383 -2.039 1.612 1.00 0.00 H new ATOM 0 HB THR A 35 -3.952 -2.141 4.072 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.220 -0.100 4.028 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.065 -3.598 4.706 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.552 -3.916 3.024 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.096 -2.950 3.361 1.00 0.00 H new ATOM 354 N ARG A 36 -5.361 -0.582 2.160 1.00 0.00 N ATOM 355 CA ARG A 36 -6.461 0.362 2.078 1.00 0.00 C ATOM 356 C ARG A 36 -7.036 0.631 3.470 1.00 0.00 C ATOM 357 O ARG A 36 -8.252 0.693 3.643 1.00 0.00 O ATOM 358 CB ARG A 36 -7.573 -0.165 1.168 1.00 0.00 C ATOM 359 CG ARG A 36 -8.318 0.986 0.489 1.00 0.00 C ATOM 360 CD ARG A 36 -8.999 0.514 -0.798 1.00 0.00 C ATOM 361 NE ARG A 36 -10.423 0.210 -0.534 1.00 0.00 N ATOM 362 CZ ARG A 36 -11.358 1.140 -0.299 1.00 0.00 C ATOM 363 NH1 ARG A 36 -11.027 2.438 -0.292 1.00 0.00 N ATOM 364 NH2 ARG A 36 -12.627 0.771 -0.071 1.00 0.00 N ATOM 0 H ARG A 36 -5.640 -1.563 2.155 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.071 1.289 1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.147 -0.824 0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.273 -0.762 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.064 1.394 1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.620 1.792 0.261 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.919 1.284 -1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.494 -0.372 -1.182 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.710 -0.769 -0.531 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.062 2.719 -0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.740 3.145 -0.113 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.880 -0.217 -0.077 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.340 1.479 0.108 1.00 0.00 H new TER 378 ARG A 36