USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 2 CYS SG : rot -133:sc= 0.27 USER MOD Set 1.2: A 7 CYS SG : rot 5:sc= -1.22 USER MOD Set 1.3: A 25 CYS SG : rot -123:sc= -14! USER MOD Set 1.4: A 28 CYS SG : rot -140:sc= -0.27 USER MOD Single : A 1 ILE N :NH3+ 150:sc= -12.3! (180deg=-13.3!) USER MOD Single : A 6 THR OG1 : rot 84:sc= 0.0201 USER MOD Single : A 9 ASN : amide:sc= -1.33 K(o=-1.3,f=-0.04) USER MOD Single : A 11 THR OG1 : rot 86:sc= 1.22 USER MOD Single : A 13 HIS : no HD1:sc= -7.82! C(o=-7.8!,f=-7!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot -119:sc= -0.893 USER MOD Single : A 21 THR OG1 : rot -55:sc= 0.954 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.265 3.497 4.268 1.00 0.00 N ATOM 2 CA ILE A 1 9.614 2.265 4.842 1.00 0.00 C ATOM 3 C ILE A 1 9.203 1.220 3.758 1.00 0.00 C ATOM 4 O ILE A 1 9.715 0.102 3.716 1.00 0.00 O ATOM 5 CB ILE A 1 8.564 2.670 5.920 1.00 0.00 C ATOM 6 CG1 ILE A 1 9.166 3.048 7.311 1.00 0.00 C ATOM 7 CG2 ILE A 1 7.344 1.731 6.092 1.00 0.00 C ATOM 8 CD1 ILE A 1 8.428 4.279 7.871 1.00 0.00 C ATOM 0 H1 ILE A 1 10.061 4.314 4.878 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.294 3.353 4.215 1.00 0.00 H new ATOM 0 H3 ILE A 1 9.890 3.675 3.314 1.00 0.00 H new ATOM 0 HA ILE A 1 10.344 1.675 5.397 1.00 0.00 H new ATOM 0 HB ILE A 1 8.168 3.580 5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 1 9.072 2.209 8.000 1.00 0.00 H new ATOM 0 HG13 ILE A 1 10.230 3.262 7.213 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.690 2.123 6.871 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.795 1.672 5.152 1.00 0.00 H new ATOM 0 HG23 ILE A 1 7.688 0.736 6.374 1.00 0.00 H new ATOM 0 HD11 ILE A 1 8.847 4.544 8.842 1.00 0.00 H new ATOM 0 HD12 ILE A 1 8.545 5.117 7.184 1.00 0.00 H new ATOM 0 HD13 ILE A 1 7.369 4.048 7.984 1.00 0.00 H new ATOM 21 N CYS A 2 8.381 1.624 2.781 1.00 0.00 N ATOM 22 CA CYS A 2 7.556 0.694 1.962 1.00 0.00 C ATOM 23 C CYS A 2 8.012 0.251 0.529 1.00 0.00 C ATOM 24 O CYS A 2 7.843 0.987 -0.443 1.00 0.00 O ATOM 25 CB CYS A 2 6.134 1.250 1.962 1.00 0.00 C ATOM 26 SG CYS A 2 4.907 0.052 1.385 1.00 0.00 S ATOM 0 H CYS A 2 8.261 2.605 2.527 1.00 0.00 H new ATOM 0 HA CYS A 2 7.674 -0.269 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.875 1.570 2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.096 2.135 1.327 1.00 0.00 H new ATOM 0 HG CYS A 2 4.122 0.618 0.517 1.00 0.00 H new ATOM 32 N GLU A 3 8.719 -0.876 0.410 1.00 0.00 N ATOM 33 CA GLU A 3 9.003 -1.527 -0.901 1.00 0.00 C ATOM 34 C GLU A 3 8.113 -2.728 -1.364 1.00 0.00 C ATOM 35 O GLU A 3 7.089 -3.019 -0.732 1.00 0.00 O ATOM 36 CB GLU A 3 10.530 -1.826 -0.915 1.00 0.00 C ATOM 37 CG GLU A 3 11.347 -1.256 0.279 1.00 0.00 C ATOM 38 CD GLU A 3 12.838 -1.110 -0.004 1.00 0.00 C ATOM 39 OE1 GLU A 3 13.318 -1.069 -1.130 1.00 0.00 O ATOM 40 OE2 GLU A 3 13.576 -1.020 1.134 1.00 0.00 O ATOM 0 H GLU A 3 9.116 -1.372 1.208 1.00 0.00 H new ATOM 0 HA GLU A 3 8.703 -0.821 -1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.668 -2.907 -0.941 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.949 -1.429 -1.839 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.942 -0.281 0.551 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.213 -1.908 1.142 1.00 0.00 H new ATOM 48 N GLU A 4 8.382 -3.364 -2.512 1.00 0.00 N ATOM 49 CA GLU A 4 7.605 -4.565 -2.938 1.00 0.00 C ATOM 50 C GLU A 4 7.410 -5.742 -1.945 1.00 0.00 C ATOM 51 O GLU A 4 7.875 -5.569 -0.810 1.00 0.00 O ATOM 52 CB GLU A 4 8.150 -4.969 -4.333 1.00 0.00 C ATOM 53 CG GLU A 4 9.652 -5.369 -4.395 1.00 0.00 C ATOM 54 CD GLU A 4 10.089 -5.919 -5.748 1.00 0.00 C ATOM 55 OE1 GLU A 4 11.250 -5.922 -6.141 1.00 0.00 O ATOM 56 OE2 GLU A 4 9.049 -6.417 -6.468 1.00 0.00 O ATOM 0 H GLU A 4 9.116 -3.083 -3.162 1.00 0.00 H new ATOM 0 HA GLU A 4 6.558 -4.265 -2.974 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.557 -5.806 -4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.989 -4.137 -5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.260 -4.497 -4.154 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.851 -6.118 -3.628 1.00 0.00 H new ATOM 64 N PRO A 5 6.663 -6.799 -2.174 1.00 0.00 N ATOM 65 CA PRO A 5 5.915 -7.514 -1.097 1.00 0.00 C ATOM 66 C PRO A 5 5.884 -6.861 0.342 1.00 0.00 C ATOM 67 O PRO A 5 6.162 -7.492 1.357 1.00 0.00 O ATOM 68 CB PRO A 5 6.579 -8.878 -1.293 1.00 0.00 C ATOM 69 CG PRO A 5 6.606 -9.008 -2.838 1.00 0.00 C ATOM 70 CD PRO A 5 6.493 -7.566 -3.414 1.00 0.00 C ATOM 0 HA PRO A 5 4.827 -7.514 -1.170 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.581 -8.909 -0.864 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.007 -9.680 -0.826 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.528 -9.485 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.782 -9.630 -3.188 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.265 -7.347 -4.152 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.532 -7.380 -3.894 1.00 0.00 H new ATOM 78 N THR A 6 5.678 -5.536 0.345 1.00 0.00 N ATOM 79 CA THR A 6 5.049 -4.618 1.327 1.00 0.00 C ATOM 80 C THR A 6 3.805 -3.966 0.602 1.00 0.00 C ATOM 81 O THR A 6 2.733 -3.932 1.189 1.00 0.00 O ATOM 82 CB THR A 6 6.047 -3.627 1.999 1.00 0.00 C ATOM 83 OG1 THR A 6 7.353 -4.188 2.069 1.00 0.00 O ATOM 84 CG2 THR A 6 5.686 -3.272 3.453 1.00 0.00 C ATOM 0 H THR A 6 5.995 -4.997 -0.461 1.00 0.00 H new ATOM 0 HA THR A 6 4.697 -5.164 2.202 1.00 0.00 H new ATOM 0 HB THR A 6 5.999 -2.736 1.372 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.818 -4.040 1.219 1.00 0.00 H new ATOM 0 HG21 THR A 6 6.426 -2.579 3.853 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.701 -2.807 3.480 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.675 -4.179 4.057 1.00 0.00 H new ATOM 92 N CYS A 7 4.040 -3.474 -0.611 1.00 0.00 N ATOM 93 CA CYS A 7 3.136 -2.866 -1.711 1.00 0.00 C ATOM 94 C CYS A 7 1.897 -3.519 -2.515 1.00 0.00 C ATOM 95 O CYS A 7 0.936 -2.882 -2.677 1.00 0.00 O ATOM 96 CB CYS A 7 4.125 -2.338 -2.732 1.00 0.00 C ATOM 97 SG CYS A 7 5.208 -0.970 -2.277 1.00 0.00 S ATOM 0 H CYS A 7 5.005 -3.470 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 7 2.494 -2.251 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.758 -3.171 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.558 -2.030 -3.610 1.00 0.00 H new ATOM 0 HG CYS A 7 5.042 -0.685 -1.019 1.00 0.00 H new ATOM 103 N ARG A 8 2.263 -4.667 -3.000 1.00 0.00 N ATOM 104 CA ARG A 8 1.277 -5.727 -3.320 1.00 0.00 C ATOM 105 C ARG A 8 0.491 -6.208 -2.030 1.00 0.00 C ATOM 106 O ARG A 8 -0.735 -6.201 -1.975 1.00 0.00 O ATOM 107 CB ARG A 8 1.885 -6.791 -4.241 1.00 0.00 C ATOM 108 CG ARG A 8 1.917 -8.264 -3.760 1.00 0.00 C ATOM 109 CD ARG A 8 2.072 -9.311 -4.872 1.00 0.00 C ATOM 110 NE ARG A 8 1.846 -10.683 -4.348 1.00 0.00 N ATOM 111 CZ ARG A 8 1.182 -11.645 -4.981 1.00 0.00 C ATOM 112 NH1 ARG A 8 0.553 -11.489 -6.109 1.00 0.00 N ATOM 113 NH2 ARG A 8 1.158 -12.808 -4.436 1.00 0.00 N ATOM 0 H ARG A 8 3.232 -4.921 -3.193 1.00 0.00 H new ATOM 0 HA ARG A 8 0.470 -5.324 -3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.338 -6.763 -5.183 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.910 -6.492 -4.459 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.740 -8.382 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.997 -8.471 -3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.363 -9.103 -5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.071 -9.243 -5.304 1.00 0.00 H new ATOM 0 HE ARG A 8 2.231 -10.904 -3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.548 -10.578 -6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.065 -12.277 -6.534 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.638 -12.966 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.659 -13.574 -4.890 1.00 0.00 H new ATOM 126 N ASN A 9 1.300 -6.445 -0.992 1.00 0.00 N ATOM 127 CA ASN A 9 0.985 -6.299 0.450 1.00 0.00 C ATOM 128 C ASN A 9 0.232 -4.977 0.897 1.00 0.00 C ATOM 129 O ASN A 9 -0.557 -5.088 1.829 1.00 0.00 O ATOM 130 CB ASN A 9 2.273 -6.739 1.228 1.00 0.00 C ATOM 131 CG ASN A 9 2.197 -6.794 2.750 1.00 0.00 C ATOM 132 OD1 ASN A 9 2.542 -7.788 3.390 1.00 0.00 O ATOM 133 ND2 ASN A 9 1.754 -5.755 3.408 1.00 0.00 N ATOM 0 H ASN A 9 2.257 -6.765 -1.137 1.00 0.00 H new ATOM 0 HA ASN A 9 0.168 -6.963 0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.559 -7.728 0.870 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.078 -6.056 0.957 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.701 -5.781 4.426 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.462 -4.918 2.903 1.00 0.00 H new ATOM 140 N ARG A 10 0.534 -3.783 0.409 1.00 0.00 N ATOM 141 CA ARG A 10 -0.110 -2.415 0.651 1.00 0.00 C ATOM 142 C ARG A 10 -1.377 -1.832 -0.265 1.00 0.00 C ATOM 143 O ARG A 10 -1.988 -0.977 0.258 1.00 0.00 O ATOM 144 CB ARG A 10 0.920 -1.347 0.989 1.00 0.00 C ATOM 145 CG ARG A 10 0.374 0.056 1.387 1.00 0.00 C ATOM 146 CD ARG A 10 1.383 0.957 2.109 1.00 0.00 C ATOM 147 NE ARG A 10 1.801 0.353 3.402 1.00 0.00 N ATOM 148 CZ ARG A 10 2.508 0.964 4.347 1.00 0.00 C ATOM 149 NH1 ARG A 10 3.113 2.105 4.193 1.00 0.00 N ATOM 150 NH2 ARG A 10 2.608 0.379 5.486 1.00 0.00 N ATOM 0 H ARG A 10 1.315 -3.693 -0.241 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.712 -2.696 1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.536 -1.717 1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.577 -1.224 0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.032 0.566 0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.497 -0.077 2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.257 1.112 1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.940 1.937 2.287 1.00 0.00 H new ATOM 0 HE ARG A 10 1.521 -0.612 3.579 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.062 2.592 3.298 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.638 2.512 4.967 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.154 -0.521 5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.142 0.815 6.238 1.00 0.00 H new ATOM 163 N THR A 11 -1.225 -2.422 -1.316 1.00 0.00 N ATOM 164 CA THR A 11 -2.372 -2.577 -2.277 1.00 0.00 C ATOM 165 C THR A 11 -3.525 -3.433 -1.653 1.00 0.00 C ATOM 166 O THR A 11 -4.704 -3.135 -1.685 1.00 0.00 O ATOM 167 CB THR A 11 -1.767 -3.110 -3.574 1.00 0.00 C ATOM 168 OG1 THR A 11 -1.098 -2.136 -4.363 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.865 -3.729 -4.478 1.00 0.00 C ATOM 0 H THR A 11 -0.347 -2.843 -1.622 1.00 0.00 H new ATOM 0 HA THR A 11 -2.874 -1.635 -2.500 1.00 0.00 H new ATOM 0 HB THR A 11 -1.035 -3.845 -3.240 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.170 -2.051 -4.060 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.412 -4.102 -5.396 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.349 -4.552 -3.951 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.607 -2.968 -4.722 1.00 0.00 H new ATOM 177 N ARG A 12 -3.018 -4.451 -0.969 1.00 0.00 N ATOM 178 CA ARG A 12 -3.588 -5.299 0.139 1.00 0.00 C ATOM 179 C ARG A 12 -4.120 -4.607 1.439 1.00 0.00 C ATOM 180 O ARG A 12 -5.236 -4.856 1.885 1.00 0.00 O ATOM 181 CB ARG A 12 -2.481 -6.443 0.282 1.00 0.00 C ATOM 182 CG ARG A 12 -2.301 -7.235 1.564 1.00 0.00 C ATOM 183 CD ARG A 12 -2.591 -6.442 2.877 1.00 0.00 C ATOM 184 NE ARG A 12 -2.825 -7.358 4.014 1.00 0.00 N ATOM 185 CZ ARG A 12 -2.173 -7.341 5.173 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.111 -6.628 5.411 1.00 0.00 N ATOM 187 NH2 ARG A 12 -2.618 -8.090 6.116 1.00 0.00 N ATOM 0 H ARG A 12 -2.072 -4.764 -1.187 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.575 -5.689 -0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.674 -7.167 -0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.520 -5.979 0.062 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.957 -8.105 1.531 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.278 -7.608 1.602 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.750 -5.786 3.102 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.463 -5.804 2.735 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.551 -8.066 3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.725 -6.029 4.681 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.665 -6.668 6.327 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.443 -8.669 5.961 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.146 -8.106 7.020 1.00 0.00 H new ATOM 200 N HIS A 13 -3.217 -3.865 2.055 1.00 0.00 N ATOM 201 CA HIS A 13 -3.286 -2.562 2.820 1.00 0.00 C ATOM 202 C HIS A 13 -4.000 -1.354 2.089 1.00 0.00 C ATOM 203 O HIS A 13 -4.658 -0.550 2.667 1.00 0.00 O ATOM 204 CB HIS A 13 -2.079 -2.200 3.742 1.00 0.00 C ATOM 205 CG HIS A 13 -2.066 -2.822 5.136 1.00 0.00 C ATOM 206 ND1 HIS A 13 -1.591 -2.168 6.266 1.00 0.00 N ATOM 207 CD2 HIS A 13 -2.408 -4.149 5.441 1.00 0.00 C ATOM 208 CE1 HIS A 13 -1.659 -3.200 7.165 1.00 0.00 C ATOM 209 NE2 HIS A 13 -2.163 -4.411 6.775 1.00 0.00 N ATOM 0 H HIS A 13 -2.250 -4.189 2.047 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.023 -2.831 3.577 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.162 -2.493 3.231 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.050 -1.116 3.853 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.805 -4.862 4.734 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.316 -3.058 8.179 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -2.314 -5.263 7.315 1.00 0.00 H new ATOM 217 N LEU A 14 -3.863 -1.438 0.745 1.00 0.00 N ATOM 218 CA LEU A 14 -4.955 -0.774 0.018 1.00 0.00 C ATOM 219 C LEU A 14 -6.449 -1.183 0.348 1.00 0.00 C ATOM 220 O LEU A 14 -7.044 -0.288 0.967 1.00 0.00 O ATOM 221 CB LEU A 14 -4.562 -0.572 -1.491 1.00 0.00 C ATOM 222 CG LEU A 14 -5.739 -0.032 -2.326 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.834 1.492 -2.361 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.820 -0.529 -3.753 1.00 0.00 C ATOM 0 H LEU A 14 -3.122 -1.889 0.209 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.039 0.220 0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.722 0.120 -1.558 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.226 -1.521 -1.909 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.582 -0.447 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.688 1.789 -2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.960 1.872 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.921 1.904 -2.792 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.685 -0.084 -4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.914 -0.247 -4.289 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.920 -1.614 -3.755 1.00 0.00 H new ATOM 236 N PRO A 15 -6.906 -2.315 0.086 1.00 0.00 N ATOM 237 CA PRO A 15 -7.964 -2.855 1.074 1.00 0.00 C ATOM 238 C PRO A 15 -7.953 -2.583 2.622 1.00 0.00 C ATOM 239 O PRO A 15 -8.806 -2.978 3.340 1.00 0.00 O ATOM 240 CB PRO A 15 -7.720 -4.346 0.813 1.00 0.00 C ATOM 241 CG PRO A 15 -7.438 -4.449 -0.696 1.00 0.00 C ATOM 242 CD PRO A 15 -7.231 -3.014 -1.104 1.00 0.00 C ATOM 0 HA PRO A 15 -8.912 -2.354 0.879 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.877 -4.716 1.397 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -8.588 -4.942 1.093 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.557 -5.057 -0.901 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.271 -4.904 -1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.430 -2.928 -1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.131 -2.605 -1.564 1.00 0.00 H new ATOM 250 N LEU A 16 -6.816 -1.994 3.036 1.00 0.00 N ATOM 251 CA LEU A 16 -6.883 -1.112 4.223 1.00 0.00 C ATOM 252 C LEU A 16 -7.533 0.307 3.965 1.00 0.00 C ATOM 253 O LEU A 16 -7.058 1.343 4.417 1.00 0.00 O ATOM 254 CB LEU A 16 -5.552 -1.168 5.014 1.00 0.00 C ATOM 255 CG LEU A 16 -5.653 -1.469 6.520 1.00 0.00 C ATOM 256 CD1 LEU A 16 -5.013 -2.804 6.890 1.00 0.00 C ATOM 257 CD2 LEU A 16 -4.975 -0.429 7.398 1.00 0.00 C ATOM 0 H LEU A 16 -5.898 -2.098 2.604 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.629 -1.513 4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.917 -1.927 4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.044 -0.212 4.892 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.727 -1.474 6.703 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.111 -2.969 7.963 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.513 -3.609 6.352 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.957 -2.789 6.620 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.088 -0.708 8.446 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.915 -0.377 7.148 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.435 0.545 7.230 1.00 0.00 H new ATOM 269 N GLN A 17 -8.553 0.289 3.089 1.00 0.00 N ATOM 270 CA GLN A 17 -9.065 1.434 2.301 1.00 0.00 C ATOM 271 C GLN A 17 -10.046 2.456 2.957 1.00 0.00 C ATOM 272 O GLN A 17 -11.239 2.484 2.659 1.00 0.00 O ATOM 273 CB GLN A 17 -9.528 0.911 0.907 1.00 0.00 C ATOM 274 CG GLN A 17 -10.778 -0.022 0.881 1.00 0.00 C ATOM 275 CD GLN A 17 -11.635 0.091 -0.377 1.00 0.00 C ATOM 276 OE1 GLN A 17 -12.444 0.997 -0.540 1.00 0.00 O ATOM 277 NE2 GLN A 17 -11.487 -0.817 -1.307 1.00 0.00 N ATOM 0 H GLN A 17 -9.073 -0.568 2.899 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.209 2.104 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.735 1.773 0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.695 0.374 0.453 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.445 -1.055 0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.399 0.202 1.748 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.816 -1.574 -1.178 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.043 -0.768 -2.161 1.00 0.00 H new ATOM 286 N PHE A 18 -9.505 3.394 3.721 1.00 0.00 N ATOM 287 CA PHE A 18 -9.655 4.859 3.700 1.00 0.00 C ATOM 288 C PHE A 18 -9.241 5.613 2.371 1.00 0.00 C ATOM 289 O PHE A 18 -9.723 6.682 2.016 1.00 0.00 O ATOM 290 CB PHE A 18 -8.709 5.386 4.814 1.00 0.00 C ATOM 291 CG PHE A 18 -9.142 6.049 6.092 1.00 0.00 C ATOM 292 CD1 PHE A 18 -9.282 5.262 7.233 1.00 0.00 C ATOM 293 CD2 PHE A 18 -9.061 7.435 6.191 1.00 0.00 C ATOM 294 CE1 PHE A 18 -9.279 5.857 8.481 1.00 0.00 C ATOM 295 CE2 PHE A 18 -9.058 8.031 7.440 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.158 7.246 8.593 1.00 0.00 C ATOM 0 H PHE A 18 -8.868 3.120 4.469 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.721 5.055 3.819 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.102 4.532 5.115 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.042 6.095 4.324 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.392 4.191 7.143 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.001 8.041 5.299 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.370 5.249 9.369 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.978 9.105 7.524 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.142 7.711 9.568 1.00 0.00 H new ATOM 306 N SER A 19 -8.407 4.883 1.584 1.00 0.00 N ATOM 307 CA SER A 19 -7.692 5.259 0.345 1.00 0.00 C ATOM 308 C SER A 19 -8.076 4.241 -0.785 1.00 0.00 C ATOM 309 O SER A 19 -7.824 3.042 -0.686 1.00 0.00 O ATOM 310 CB SER A 19 -6.174 5.409 0.612 1.00 0.00 C ATOM 311 OG SER A 19 -5.737 5.301 1.972 1.00 0.00 O ATOM 0 H SER A 19 -8.201 3.915 1.832 1.00 0.00 H new ATOM 0 HA SER A 19 -8.000 6.243 -0.009 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.651 4.652 0.028 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.858 6.380 0.231 1.00 0.00 H new ATOM 0 HG SER A 19 -5.308 6.139 2.245 1.00 0.00 H new ATOM 317 N ARG A 20 -8.643 4.750 -1.882 1.00 0.00 N ATOM 318 CA ARG A 20 -8.547 4.150 -3.241 1.00 0.00 C ATOM 319 C ARG A 20 -7.441 4.817 -4.133 1.00 0.00 C ATOM 320 O ARG A 20 -7.725 5.666 -4.975 1.00 0.00 O ATOM 321 CB ARG A 20 -9.941 3.962 -3.861 1.00 0.00 C ATOM 322 CG ARG A 20 -10.150 2.765 -4.828 1.00 0.00 C ATOM 323 CD ARG A 20 -9.726 1.403 -4.235 1.00 0.00 C ATOM 324 NE ARG A 20 -9.653 0.359 -5.286 1.00 0.00 N ATOM 325 CZ ARG A 20 -8.661 0.205 -6.157 1.00 0.00 C ATOM 326 NH1 ARG A 20 -7.659 1.023 -6.289 1.00 0.00 N ATOM 327 NH2 ARG A 20 -8.705 -0.820 -6.930 1.00 0.00 N ATOM 0 H ARG A 20 -9.195 5.607 -1.864 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.163 3.133 -3.156 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.659 3.863 -3.047 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.193 4.875 -4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.202 2.717 -5.109 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.584 2.945 -5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.755 1.502 -3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.438 1.100 -3.467 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.431 -0.298 -5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.597 1.853 -5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.935 0.835 -6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.481 -1.478 -6.861 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.964 -0.976 -7.613 1.00 0.00 H new ATOM 340 N THR A 21 -6.177 4.526 -3.831 1.00 0.00 N ATOM 341 CA THR A 21 -5.036 5.428 -4.148 1.00 0.00 C ATOM 342 C THR A 21 -5.018 6.731 -3.255 1.00 0.00 C ATOM 343 O THR A 21 -4.702 7.830 -3.700 1.00 0.00 O ATOM 344 CB THR A 21 -4.887 5.627 -5.666 1.00 0.00 C ATOM 345 OG1 THR A 21 -5.574 6.767 -6.168 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.467 4.396 -6.418 1.00 0.00 C ATOM 0 H THR A 21 -5.900 3.664 -3.361 1.00 0.00 H new ATOM 0 HA THR A 21 -4.108 4.937 -3.854 1.00 0.00 H new ATOM 0 HB THR A 21 -3.819 5.761 -5.835 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.517 6.722 -5.906 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.359 4.542 -7.493 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.927 3.498 -6.118 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.523 4.283 -6.171 1.00 0.00 H new ATOM 354 N GLY A 22 -5.228 6.518 -1.944 1.00 0.00 N ATOM 355 CA GLY A 22 -5.167 7.578 -0.904 1.00 0.00 C ATOM 356 C GLY A 22 -4.083 7.446 0.209 1.00 0.00 C ATOM 357 O GLY A 22 -4.316 8.052 1.258 1.00 0.00 O ATOM 0 H GLY A 22 -5.448 5.597 -1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.015 8.532 -1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.141 7.626 -0.418 1.00 0.00 H new ATOM 361 N PRO A 23 -2.917 6.747 0.098 1.00 0.00 N ATOM 362 CA PRO A 23 -2.348 6.124 -1.152 1.00 0.00 C ATOM 363 C PRO A 23 -1.925 4.621 -1.221 1.00 0.00 C ATOM 364 O PRO A 23 -0.768 4.322 -0.804 1.00 0.00 O ATOM 365 CB PRO A 23 -1.097 7.056 -1.149 1.00 0.00 C ATOM 366 CG PRO A 23 -0.567 6.979 0.285 1.00 0.00 C ATOM 367 CD PRO A 23 -1.835 6.868 1.125 1.00 0.00 C ATOM 0 HA PRO A 23 -3.069 6.073 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.349 6.720 -1.867 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -1.362 8.078 -1.420 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.085 6.117 0.427 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.013 7.864 0.547 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.807 6.000 1.784 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.977 7.744 1.758 1.00 0.00 H new ATOM 375 N LEU A 24 -2.627 3.641 -1.813 1.00 0.00 N ATOM 376 CA LEU A 24 -2.223 2.206 -1.625 1.00 0.00 C ATOM 377 C LEU A 24 -2.391 1.123 -2.727 1.00 0.00 C ATOM 378 O LEU A 24 -3.394 1.022 -3.395 1.00 0.00 O ATOM 379 CB LEU A 24 -2.765 1.688 -0.257 1.00 0.00 C ATOM 380 CG LEU A 24 -2.562 2.545 1.005 1.00 0.00 C ATOM 381 CD1 LEU A 24 -3.636 3.605 1.200 1.00 0.00 C ATOM 382 CD2 LEU A 24 -2.572 1.703 2.280 1.00 0.00 C ATOM 0 H LEU A 24 -3.445 3.787 -2.404 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.140 2.316 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.836 1.521 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.308 0.716 -0.070 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.593 3.017 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.428 4.170 2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.640 4.281 0.345 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.610 3.124 1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.425 2.350 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.529 1.189 2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.768 0.968 2.237 1.00 0.00 H new ATOM 394 N CYS A 25 -1.332 0.353 -2.956 1.00 0.00 N ATOM 395 CA CYS A 25 0.094 0.797 -2.971 1.00 0.00 C ATOM 396 C CYS A 25 0.782 1.301 -4.267 1.00 0.00 C ATOM 397 O CYS A 25 -0.020 1.678 -5.132 1.00 0.00 O ATOM 398 CB CYS A 25 0.886 -0.276 -2.056 1.00 0.00 C ATOM 399 SG CYS A 25 2.106 0.876 -1.118 1.00 0.00 S ATOM 0 H CYS A 25 -1.428 -0.644 -3.147 1.00 0.00 H new ATOM 0 HA CYS A 25 0.128 1.806 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.221 -0.812 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.404 -1.026 -2.654 1.00 0.00 H new ATOM 0 HG CYS A 25 3.326 0.479 -1.328 1.00 0.00 H new ATOM 405 N PRO A 26 2.005 1.493 -4.289 1.00 0.00 N ATOM 406 CA PRO A 26 2.509 2.638 -5.165 1.00 0.00 C ATOM 407 C PRO A 26 1.476 3.738 -5.500 1.00 0.00 C ATOM 408 O PRO A 26 1.475 4.223 -6.657 1.00 0.00 O ATOM 409 CB PRO A 26 3.128 1.791 -6.270 1.00 0.00 C ATOM 410 CG PRO A 26 3.646 0.534 -5.563 1.00 0.00 C ATOM 411 CD PRO A 26 3.166 0.646 -4.088 1.00 0.00 C ATOM 0 HA PRO A 26 3.214 3.345 -4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.392 1.539 -7.034 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.937 2.324 -6.770 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.255 -0.368 -6.034 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.733 0.476 -5.617 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.911 -0.321 -3.654 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.912 1.102 -3.436 1.00 0.00 H new ATOM 419 N ALA A 27 0.742 4.272 -4.566 1.00 0.00 N ATOM 420 CA ALA A 27 0.595 5.555 -3.857 1.00 0.00 C ATOM 421 C ALA A 27 1.486 5.585 -2.549 1.00 0.00 C ATOM 422 O ALA A 27 1.507 6.577 -1.823 1.00 0.00 O ATOM 423 CB ALA A 27 -0.917 5.755 -3.647 1.00 0.00 C ATOM 0 H ALA A 27 0.036 3.651 -4.171 1.00 0.00 H new ATOM 0 HA ALA A 27 0.972 6.406 -4.425 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.090 6.695 -3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.418 5.781 -4.614 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.314 4.931 -3.054 1.00 0.00 H new ATOM 429 N CYS A 28 2.366 4.577 -2.298 1.00 0.00 N ATOM 430 CA CYS A 28 3.303 4.670 -1.145 1.00 0.00 C ATOM 431 C CYS A 28 4.446 5.737 -1.271 1.00 0.00 C ATOM 432 O CYS A 28 5.250 5.702 -2.207 1.00 0.00 O ATOM 433 CB CYS A 28 3.755 3.269 -0.689 1.00 0.00 C ATOM 434 SG CYS A 28 5.410 2.769 -1.292 1.00 0.00 S ATOM 0 H CYS A 28 2.446 3.725 -2.853 1.00 0.00 H new ATOM 0 HA CYS A 28 2.727 5.098 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.755 3.238 0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.022 2.537 -1.028 1.00 0.00 H new ATOM 0 HG CYS A 28 5.386 1.516 -1.637 1.00 0.00 H new ATOM 440 N MET A 29 4.438 6.782 -0.439 1.00 0.00 N ATOM 441 CA MET A 29 5.567 7.744 -0.320 1.00 0.00 C ATOM 442 C MET A 29 6.396 7.575 1.001 1.00 0.00 C ATOM 443 O MET A 29 6.461 8.456 1.856 1.00 0.00 O ATOM 444 CB MET A 29 4.963 9.153 -0.579 1.00 0.00 C ATOM 445 CG MET A 29 4.136 9.288 -1.878 1.00 0.00 C ATOM 446 SD MET A 29 5.165 9.085 -3.349 1.00 0.00 S ATOM 447 CE MET A 29 3.956 9.396 -4.647 1.00 0.00 C ATOM 0 H MET A 29 3.654 6.996 0.177 1.00 0.00 H new ATOM 0 HA MET A 29 6.340 7.554 -1.064 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.328 9.419 0.266 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.776 9.879 -0.608 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.342 8.541 -1.883 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.654 10.265 -1.903 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.437 9.308 -5.621 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.148 8.668 -4.574 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.550 10.401 -4.533 1.00 0.00 H new ATOM 457 N LYS A 30 6.920 6.357 1.227 1.00 0.00 N ATOM 458 CA LYS A 30 7.240 5.788 2.565 1.00 0.00 C ATOM 459 C LYS A 30 8.759 5.426 2.672 1.00 0.00 C ATOM 460 O LYS A 30 9.483 5.962 3.509 1.00 0.00 O ATOM 461 CB LYS A 30 6.258 4.621 2.922 1.00 0.00 C ATOM 462 CG LYS A 30 4.809 5.002 3.343 1.00 0.00 C ATOM 463 CD LYS A 30 3.926 5.616 2.223 1.00 0.00 C ATOM 464 CE LYS A 30 2.437 5.866 2.561 1.00 0.00 C ATOM 465 NZ LYS A 30 2.286 6.666 3.795 1.00 0.00 N ATOM 0 H LYS A 30 7.142 5.716 0.466 1.00 0.00 H new ATOM 0 HA LYS A 30 7.076 6.545 3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.194 3.960 2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.703 4.044 3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.313 4.109 3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.864 5.712 4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.370 6.566 1.924 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.971 4.956 1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.957 6.383 1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.925 4.911 2.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.275 6.814 3.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.723 6.161 4.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.753 7.587 3.671 1.00 0.00 H new ATOM 478 N ALA A 31 9.280 4.626 1.734 1.00 0.00 N ATOM 479 CA ALA A 31 10.737 4.335 1.644 1.00 0.00 C ATOM 480 C ALA A 31 11.443 5.050 0.447 1.00 0.00 C ATOM 481 O ALA A 31 10.886 5.782 -0.371 1.00 0.00 O ATOM 482 CB ALA A 31 10.854 2.799 1.614 1.00 0.00 C ATOM 0 H ALA A 31 8.721 4.161 1.019 1.00 0.00 H new ATOM 0 HA ALA A 31 11.271 4.742 2.502 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.904 2.515 1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.422 2.383 2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.318 2.410 0.748 1.00 0.00 H new TER 488 ALA A 31