USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0609) USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= 1.16 (180deg=1.11) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -43:sc= 0.488 USER MOD Single : A 19 SER OG : rot 21:sc= 1.23 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 150:sc= -0.0625 (180deg=-0.277) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -10.258 0.139 -1.001 1.00 2.07 N ATOM 28 CA LYS A 2 -9.604 0.060 -2.306 1.00 1.95 C ATOM 29 C LYS A 2 -9.578 -1.377 -2.839 1.00 1.65 C ATOM 30 O LYS A 2 -10.402 -1.745 -3.676 1.00 1.89 O ATOM 31 CB LYS A 2 -8.187 0.636 -2.225 1.00 2.32 C ATOM 32 CG LYS A 2 -8.132 2.113 -1.861 1.00 2.94 C ATOM 33 CD LYS A 2 -8.531 3.004 -3.028 1.00 3.78 C ATOM 34 CE LYS A 2 -7.501 2.956 -4.147 1.00 4.77 C ATOM 35 NZ LYS A 2 -7.903 3.792 -5.306 1.00 5.53 N ATOM 0 HA LYS A 2 -10.186 0.656 -3.009 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -7.619 0.070 -1.487 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -7.693 0.492 -3.186 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.795 2.303 -1.017 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -7.123 2.369 -1.538 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -9.501 2.689 -3.412 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -8.644 4.031 -2.680 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -6.538 3.299 -3.769 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -7.367 1.925 -4.473 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -7.175 3.732 -6.046 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -8.810 3.449 -5.683 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -8.006 4.781 -5.001 1.00 5.53 H new ATOM 49 N CYS A 3 -8.634 -2.179 -2.349 1.00 1.55 N ATOM 50 CA CYS A 3 -8.530 -3.585 -2.737 1.00 1.38 C ATOM 51 C CYS A 3 -7.528 -4.312 -1.838 1.00 1.24 C ATOM 52 O CYS A 3 -7.022 -5.383 -2.187 1.00 2.20 O ATOM 53 CB CYS A 3 -8.112 -3.717 -4.213 1.00 1.52 C ATOM 54 SG CYS A 3 -6.318 -3.543 -4.528 1.00 1.84 S ATOM 0 H CYS A 3 -7.927 -1.877 -1.679 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.511 -4.044 -2.616 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -8.437 -4.690 -4.581 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.642 -2.962 -4.794 1.00 1.52 H new ATOM 59 N ASN A 4 -7.269 -3.731 -0.662 1.00 0.70 N ATOM 60 CA ASN A 4 -6.244 -4.233 0.262 1.00 0.87 C ATOM 61 C ASN A 4 -4.884 -4.319 -0.402 1.00 0.68 C ATOM 62 O ASN A 4 -4.234 -3.297 -0.592 1.00 1.02 O ATOM 63 CB ASN A 4 -6.639 -5.580 0.884 1.00 1.25 C ATOM 64 CG ASN A 4 -7.661 -5.421 1.994 1.00 2.18 C ATOM 65 OD1 ASN A 4 -8.511 -4.529 1.952 1.00 2.90 O ATOM 66 ND2 ASN A 4 -7.573 -6.264 3.009 1.00 2.72 N ATOM 0 H ASN A 4 -7.761 -2.904 -0.324 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.173 -3.508 1.073 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.045 -6.231 0.109 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -5.749 -6.071 1.279 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -8.222 -6.189 3.792 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -6.856 -6.990 3.009 1.00 2.72 H new ATOM 73 N PHE A 5 -4.453 -5.512 -0.767 1.00 0.48 N ATOM 74 CA PHE A 5 -3.108 -5.682 -1.287 1.00 0.38 C ATOM 75 C PHE A 5 -2.958 -5.007 -2.650 1.00 0.34 C ATOM 76 O PHE A 5 -3.777 -5.194 -3.548 1.00 0.42 O ATOM 77 CB PHE A 5 -2.708 -7.165 -1.319 1.00 0.52 C ATOM 78 CG PHE A 5 -3.612 -8.057 -2.131 1.00 0.80 C ATOM 79 CD1 PHE A 5 -4.838 -8.470 -1.631 1.00 1.16 C ATOM 80 CD2 PHE A 5 -3.228 -8.498 -3.385 1.00 1.02 C ATOM 81 CE1 PHE A 5 -5.661 -9.298 -2.369 1.00 1.54 C ATOM 82 CE2 PHE A 5 -4.046 -9.324 -4.129 1.00 1.41 C ATOM 83 CZ PHE A 5 -5.263 -9.726 -3.620 1.00 1.62 C ATOM 0 H PHE A 5 -5.006 -6.368 -0.715 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.414 -5.185 -0.609 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.696 -7.243 -1.716 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.679 -7.539 -0.296 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -5.153 -8.140 -0.652 1.00 1.16 H new ATOM 0 HD2 PHE A 5 -2.274 -8.191 -3.788 1.00 1.02 H new ATOM 0 HE1 PHE A 5 -6.614 -9.610 -1.968 1.00 1.54 H new ATOM 0 HE2 PHE A 5 -3.733 -9.655 -5.108 1.00 1.41 H new ATOM 0 HZ PHE A 5 -5.904 -10.375 -4.199 1.00 1.62 H new ATOM 93 N LEU A 6 -1.898 -4.201 -2.755 1.00 0.36 N ATOM 94 CA LEU A 6 -1.619 -3.354 -3.921 1.00 0.46 C ATOM 95 C LEU A 6 -2.599 -2.185 -3.983 1.00 0.51 C ATOM 96 O LEU A 6 -2.925 -1.686 -5.060 1.00 0.70 O ATOM 97 CB LEU A 6 -1.635 -4.142 -5.243 1.00 0.50 C ATOM 98 CG LEU A 6 -0.478 -5.129 -5.461 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.863 -4.482 -5.146 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.673 -6.396 -4.645 1.00 0.60 C ATOM 0 H LEU A 6 -1.196 -4.116 -2.020 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.608 -2.966 -3.795 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.572 -4.696 -5.300 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.636 -3.428 -6.067 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.478 -5.407 -6.515 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.663 -5.204 -5.309 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.013 -3.621 -5.797 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.875 -4.157 -4.106 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.162 -7.074 -4.821 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.718 -6.143 -3.586 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.603 -6.881 -4.942 1.00 0.60 H new ATOM 112 N CYS A 7 -3.035 -1.734 -2.813 1.00 0.44 N ATOM 113 CA CYS A 7 -4.010 -0.648 -2.711 1.00 0.51 C ATOM 114 C CYS A 7 -3.881 0.081 -1.375 1.00 0.51 C ATOM 115 O CYS A 7 -3.952 1.306 -1.314 1.00 0.75 O ATOM 116 CB CYS A 7 -5.431 -1.187 -2.846 1.00 0.54 C ATOM 117 SG CYS A 7 -5.970 -1.546 -4.549 1.00 1.35 S ATOM 0 H CYS A 7 -2.728 -2.105 -1.914 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.806 0.052 -3.522 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.513 -2.100 -2.257 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -6.119 -0.463 -2.410 1.00 0.54 H new ATOM 122 N LYS A 8 -3.733 -0.699 -0.315 1.00 0.44 N ATOM 123 CA LYS A 8 -3.482 -0.191 1.031 1.00 0.43 C ATOM 124 C LYS A 8 -2.495 -1.128 1.704 1.00 0.55 C ATOM 125 O LYS A 8 -1.628 -0.722 2.480 1.00 1.05 O ATOM 126 CB LYS A 8 -4.781 -0.117 1.841 1.00 0.47 C ATOM 127 CG LYS A 8 -4.572 0.347 3.275 1.00 0.60 C ATOM 128 CD LYS A 8 -5.871 0.367 4.062 1.00 0.84 C ATOM 129 CE LYS A 8 -6.852 1.386 3.506 1.00 1.55 C ATOM 130 NZ LYS A 8 -8.109 1.426 4.297 1.00 2.26 N ATOM 0 H LYS A 8 -3.784 -1.717 -0.363 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.075 0.819 0.976 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.473 0.563 1.344 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.252 -1.100 1.850 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -3.859 -0.313 3.769 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.134 1.345 3.273 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.325 -0.624 4.040 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -5.660 0.598 5.106 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -6.390 2.373 3.506 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.082 1.142 2.469 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -8.754 2.132 3.888 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -8.562 0.490 4.276 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -7.892 1.684 5.281 1.00 2.26 H new ATOM 144 N LEU A 9 -2.668 -2.397 1.385 1.00 0.36 N ATOM 145 CA LEU A 9 -1.713 -3.430 1.707 1.00 0.54 C ATOM 146 C LEU A 9 -0.843 -3.637 0.482 1.00 0.71 C ATOM 147 O LEU A 9 -1.080 -2.996 -0.536 1.00 1.52 O ATOM 148 CB LEU A 9 -2.411 -4.749 2.078 1.00 0.55 C ATOM 149 CG LEU A 9 -3.164 -4.768 3.413 1.00 0.77 C ATOM 150 CD1 LEU A 9 -4.398 -3.888 3.354 1.00 1.04 C ATOM 151 CD2 LEU A 9 -3.548 -6.191 3.779 1.00 1.17 C ATOM 0 H LEU A 9 -3.490 -2.740 0.887 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.121 -3.126 2.570 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.116 -4.998 1.284 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -1.661 -5.539 2.097 1.00 0.55 H new ATOM 0 HG LEU A 9 -2.502 -4.372 4.183 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -4.914 -3.920 4.314 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.103 -2.862 3.134 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.065 -4.249 2.572 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -4.082 -6.191 4.729 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -4.190 -6.606 3.002 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -2.648 -6.799 3.869 1.00 1.17 H new ATOM 163 N LYS A 10 0.029 -4.632 0.559 1.00 0.46 N ATOM 164 CA LYS A 10 1.166 -4.848 -0.361 1.00 0.57 C ATOM 165 C LYS A 10 1.886 -3.554 -0.806 1.00 0.77 C ATOM 166 O LYS A 10 3.081 -3.414 -0.577 1.00 1.83 O ATOM 167 CB LYS A 10 0.724 -5.637 -1.584 1.00 0.67 C ATOM 168 CG LYS A 10 1.873 -6.353 -2.275 1.00 1.07 C ATOM 169 CD LYS A 10 2.358 -7.549 -1.467 1.00 1.20 C ATOM 170 CE LYS A 10 1.333 -8.673 -1.453 1.00 1.11 C ATOM 171 NZ LYS A 10 1.227 -9.352 -2.772 1.00 1.42 N ATOM 0 H LYS A 10 -0.027 -5.344 1.287 1.00 0.46 H new ATOM 0 HA LYS A 10 1.895 -5.418 0.215 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.026 -6.369 -1.286 1.00 0.67 H new ATOM 0 HB3 LYS A 10 0.246 -4.961 -2.293 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.553 -6.686 -3.262 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.698 -5.657 -2.425 1.00 1.07 H new ATOM 0 HD2 LYS A 10 3.294 -7.916 -1.887 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.568 -7.236 -0.444 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.607 -9.403 -0.691 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.359 -8.271 -1.174 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.649 -10.211 -2.675 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 0.781 -8.710 -3.458 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 2.177 -9.610 -3.107 1.00 1.42 H new ATOM 185 N GLU A 11 1.147 -2.665 -1.466 1.00 0.65 N ATOM 186 CA GLU A 11 1.619 -1.376 -1.980 1.00 0.62 C ATOM 187 C GLU A 11 2.385 -1.546 -3.288 1.00 0.73 C ATOM 188 O GLU A 11 2.775 -2.655 -3.652 1.00 1.08 O ATOM 189 CB GLU A 11 2.405 -0.567 -0.928 1.00 1.17 C ATOM 190 CG GLU A 11 3.917 -0.717 -0.958 1.00 2.19 C ATOM 191 CD GLU A 11 4.588 0.145 -2.002 1.00 3.07 C ATOM 192 OE1 GLU A 11 4.157 1.307 -2.185 1.00 3.61 O ATOM 193 OE2 GLU A 11 5.572 -0.320 -2.613 1.00 3.65 O ATOM 0 H GLU A 11 0.160 -2.828 -1.667 1.00 0.65 H new ATOM 0 HA GLU A 11 0.735 -0.779 -2.204 1.00 0.62 H new ATOM 0 HB2 GLU A 11 2.163 0.488 -1.056 1.00 1.17 H new ATOM 0 HB3 GLU A 11 2.052 -0.857 0.061 1.00 1.17 H new ATOM 0 HG2 GLU A 11 4.319 -0.464 0.023 1.00 2.19 H new ATOM 0 HG3 GLU A 11 4.167 -1.761 -1.145 1.00 2.19 H new ATOM 200 N LYS A 12 2.605 -0.432 -3.977 1.00 0.81 N ATOM 201 CA LYS A 12 3.137 -0.442 -5.336 1.00 1.17 C ATOM 202 C LYS A 12 3.612 0.949 -5.753 1.00 1.32 C ATOM 203 O LYS A 12 3.574 1.292 -6.935 1.00 2.11 O ATOM 204 CB LYS A 12 2.075 -0.966 -6.323 1.00 1.38 C ATOM 205 CG LYS A 12 0.642 -0.486 -6.048 1.00 1.40 C ATOM 206 CD LYS A 12 0.452 1.010 -6.286 1.00 1.23 C ATOM 207 CE LYS A 12 0.652 1.380 -7.750 1.00 1.45 C ATOM 208 NZ LYS A 12 0.629 2.852 -7.966 1.00 1.86 N ATOM 0 H LYS A 12 2.420 0.502 -3.611 1.00 0.81 H new ATOM 0 HA LYS A 12 3.997 -1.111 -5.357 1.00 1.17 H new ATOM 0 HB2 LYS A 12 2.357 -0.663 -7.331 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.088 -2.056 -6.302 1.00 1.38 H new ATOM 0 HG2 LYS A 12 -0.048 -1.039 -6.685 1.00 1.40 H new ATOM 0 HG3 LYS A 12 0.379 -0.719 -5.016 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -0.549 1.304 -5.970 1.00 1.23 H new ATOM 0 HD3 LYS A 12 1.157 1.568 -5.670 1.00 1.23 H new ATOM 0 HE2 LYS A 12 1.604 0.978 -8.098 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -0.129 0.914 -8.351 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 1.092 3.078 -8.870 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -0.356 3.184 -7.989 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 1.136 3.325 -7.190 1.00 1.86 H new ATOM 222 N LEU A 13 4.067 1.732 -4.773 1.00 1.21 N ATOM 223 CA LEU A 13 4.450 3.131 -4.976 1.00 1.25 C ATOM 224 C LEU A 13 3.211 3.994 -5.212 1.00 1.08 C ATOM 225 O LEU A 13 2.496 3.827 -6.202 1.00 1.49 O ATOM 226 CB LEU A 13 5.448 3.280 -6.135 1.00 1.56 C ATOM 227 CG LEU A 13 5.882 4.712 -6.457 1.00 1.95 C ATOM 228 CD1 LEU A 13 6.681 5.310 -5.310 1.00 2.30 C ATOM 229 CD2 LEU A 13 6.690 4.740 -7.742 1.00 2.53 C ATOM 0 H LEU A 13 4.181 1.412 -3.811 1.00 1.21 H new ATOM 0 HA LEU A 13 4.948 3.476 -4.070 1.00 1.25 H new ATOM 0 HB2 LEU A 13 6.337 2.694 -5.902 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.005 2.844 -7.030 1.00 1.56 H new ATOM 0 HG LEU A 13 4.986 5.318 -6.594 1.00 1.95 H new ATOM 0 HD11 LEU A 13 6.977 6.328 -5.565 1.00 2.30 H new ATOM 0 HD12 LEU A 13 6.068 5.325 -4.409 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.571 4.707 -5.133 1.00 2.30 H new ATOM 0 HD21 LEU A 13 6.992 5.764 -7.959 1.00 2.53 H new ATOM 0 HD22 LEU A 13 7.577 4.116 -7.628 1.00 2.53 H new ATOM 0 HD23 LEU A 13 6.082 4.359 -8.563 1.00 2.53 H new ATOM 241 N ARG A 14 2.949 4.903 -4.283 1.00 0.85 N ATOM 242 CA ARG A 14 1.791 5.782 -4.379 1.00 0.78 C ATOM 243 C ARG A 14 1.964 7.008 -3.489 1.00 0.70 C ATOM 244 O ARG A 14 2.340 8.076 -3.961 1.00 1.17 O ATOM 245 CB ARG A 14 0.513 5.034 -3.989 1.00 0.82 C ATOM 246 CG ARG A 14 -0.532 4.969 -5.092 1.00 1.09 C ATOM 247 CD ARG A 14 -0.956 6.354 -5.552 1.00 1.35 C ATOM 248 NE ARG A 14 -2.025 6.298 -6.546 1.00 1.91 N ATOM 249 CZ ARG A 14 -2.677 7.371 -6.994 1.00 2.53 C ATOM 250 NH1 ARG A 14 -2.329 8.583 -6.582 1.00 2.74 N ATOM 251 NH2 ARG A 14 -3.666 7.231 -7.867 1.00 3.29 N ATOM 0 H ARG A 14 3.523 5.051 -3.453 1.00 0.85 H new ATOM 0 HA ARG A 14 1.707 6.112 -5.415 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.776 4.019 -3.692 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.074 5.518 -3.116 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -0.132 4.412 -5.939 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -1.404 4.422 -4.734 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -1.291 6.935 -4.692 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.096 6.875 -5.973 1.00 1.35 H new ATOM 0 HE ARG A 14 -2.288 5.386 -6.919 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -1.561 8.696 -5.921 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -2.830 9.402 -6.927 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -3.928 6.302 -8.196 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -4.164 8.053 -8.209 1.00 3.29 H new ATOM 265 N THR A 15 1.703 6.847 -2.193 1.00 0.64 N ATOM 266 CA THR A 15 1.805 7.958 -1.256 1.00 0.80 C ATOM 267 C THR A 15 1.813 7.475 0.197 1.00 0.76 C ATOM 268 O THR A 15 2.822 7.604 0.883 1.00 1.63 O ATOM 269 CB THR A 15 0.682 9.001 -1.484 1.00 1.58 C ATOM 270 OG1 THR A 15 0.707 9.994 -0.453 1.00 2.32 O ATOM 271 CG2 THR A 15 -0.700 8.359 -1.549 1.00 2.42 C ATOM 0 H THR A 15 1.421 5.962 -1.772 1.00 0.64 H new ATOM 0 HA THR A 15 2.760 8.448 -1.448 1.00 0.80 H new ATOM 0 HB THR A 15 0.874 9.470 -2.449 1.00 1.58 H new ATOM 0 HG1 THR A 15 -0.006 10.647 -0.611 1.00 2.32 H new ATOM 0 HG21 THR A 15 -1.453 9.131 -1.710 1.00 2.42 H new ATOM 0 HG22 THR A 15 -0.731 7.645 -2.372 1.00 2.42 H new ATOM 0 HG23 THR A 15 -0.905 7.842 -0.612 1.00 2.42 H new ATOM 279 N VAL A 16 0.706 6.898 0.657 1.00 0.50 N ATOM 280 CA VAL A 16 0.606 6.438 2.036 1.00 0.96 C ATOM 281 C VAL A 16 -0.705 5.683 2.263 1.00 0.62 C ATOM 282 O VAL A 16 -0.795 4.859 3.162 1.00 0.69 O ATOM 283 CB VAL A 16 0.710 7.603 3.048 1.00 1.80 C ATOM 284 CG1 VAL A 16 -0.600 8.363 3.126 1.00 2.68 C ATOM 285 CG2 VAL A 16 1.123 7.092 4.420 1.00 2.46 C ATOM 0 H VAL A 16 -0.131 6.739 0.096 1.00 0.50 H new ATOM 0 HA VAL A 16 1.448 5.766 2.204 1.00 0.96 H new ATOM 0 HB VAL A 16 1.481 8.290 2.699 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -0.506 9.178 3.843 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -0.844 8.770 2.145 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -1.394 7.688 3.446 1.00 2.68 H new ATOM 0 HG21 VAL A 16 1.190 7.929 5.115 1.00 2.46 H new ATOM 0 HG22 VAL A 16 0.382 6.379 4.781 1.00 2.46 H new ATOM 0 HG23 VAL A 16 2.094 6.602 4.349 1.00 2.46 H new ATOM 295 N ILE A 17 -1.731 5.978 1.462 1.00 0.54 N ATOM 296 CA ILE A 17 -2.969 5.205 1.523 1.00 0.52 C ATOM 297 C ILE A 17 -2.695 3.807 0.978 1.00 0.50 C ATOM 298 O ILE A 17 -3.179 2.810 1.507 1.00 0.63 O ATOM 299 CB ILE A 17 -4.127 5.910 0.749 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.498 5.253 1.023 1.00 1.03 C ATOM 301 CG2 ILE A 17 -3.846 5.962 -0.749 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.779 3.971 0.256 1.00 0.96 C ATOM 0 H ILE A 17 -1.729 6.733 0.776 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.299 5.131 2.559 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.174 6.932 1.124 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.572 5.040 2.089 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.280 5.975 0.787 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -4.672 6.459 -1.257 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -2.924 6.516 -0.927 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -3.740 4.948 -1.135 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.767 3.596 0.524 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -5.746 4.173 -0.815 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -5.026 3.224 0.508 1.00 0.96 H new ATOM 314 N THR A 18 -1.867 3.753 -0.055 1.00 0.57 N ATOM 315 CA THR A 18 -1.428 2.497 -0.621 1.00 0.73 C ATOM 316 C THR A 18 -0.190 2.017 0.116 1.00 0.85 C ATOM 317 O THR A 18 -0.084 0.854 0.487 1.00 1.38 O ATOM 318 CB THR A 18 -1.131 2.652 -2.122 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.295 3.153 -2.789 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.710 1.331 -2.745 1.00 1.26 C ATOM 0 H THR A 18 -1.485 4.577 -0.519 1.00 0.57 H new ATOM 0 HA THR A 18 -2.223 1.760 -0.509 1.00 0.73 H new ATOM 0 HB THR A 18 -0.305 3.354 -2.236 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.089 2.685 -2.457 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.508 1.477 -3.806 1.00 1.26 H new ATOM 0 HG22 THR A 18 0.191 0.966 -2.251 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.510 0.601 -2.625 1.00 1.26 H new ATOM 328 N SER A 19 0.733 2.940 0.344 1.00 0.55 N ATOM 329 CA SER A 19 1.918 2.662 1.143 1.00 0.65 C ATOM 330 C SER A 19 1.594 2.818 2.638 1.00 0.57 C ATOM 331 O SER A 19 2.298 3.504 3.384 1.00 0.68 O ATOM 332 CB SER A 19 3.040 3.610 0.715 1.00 0.82 C ATOM 333 OG SER A 19 4.275 3.281 1.324 1.00 1.58 O ATOM 0 H SER A 19 0.683 3.893 -0.015 1.00 0.55 H new ATOM 0 HA SER A 19 2.246 1.635 0.981 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.150 3.575 -0.369 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.769 4.633 0.975 1.00 0.82 H new ATOM 0 HG SER A 19 4.255 2.347 1.619 1.00 1.58 H new ATOM 339 N HIS A 20 0.494 2.198 3.052 1.00 0.50 N ATOM 340 CA HIS A 20 0.040 2.242 4.436 1.00 0.48 C ATOM 341 C HIS A 20 0.590 1.048 5.203 1.00 0.47 C ATOM 342 O HIS A 20 1.272 1.204 6.216 1.00 0.71 O ATOM 343 CB HIS A 20 -1.493 2.240 4.481 1.00 0.51 C ATOM 344 CG HIS A 20 -2.068 2.482 5.845 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.281 3.743 6.357 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.489 1.617 6.798 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.805 3.644 7.565 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.942 2.365 7.855 1.00 1.62 N ATOM 0 H HIS A 20 -0.108 1.651 2.437 1.00 0.50 H new ATOM 0 HA HIS A 20 0.406 3.156 4.903 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.866 3.005 3.801 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.855 1.281 4.111 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -2.471 0.539 6.737 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.075 4.470 8.206 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -3.323 1.992 8.725 1.00 1.62 H new ATOM 357 N ILE A 21 0.275 -0.144 4.723 1.00 0.43 N ATOM 358 CA ILE A 21 0.821 -1.369 5.282 1.00 0.57 C ATOM 359 C ILE A 21 1.385 -2.229 4.164 1.00 0.70 C ATOM 360 O ILE A 21 0.772 -3.201 3.711 1.00 1.77 O ATOM 361 CB ILE A 21 -0.210 -2.151 6.122 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.586 -2.146 5.455 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.294 -1.562 7.521 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.648 -2.865 6.261 1.00 2.22 C ATOM 0 H ILE A 21 -0.362 -0.289 3.940 1.00 0.43 H new ATOM 0 HA ILE A 21 1.622 -1.095 5.968 1.00 0.57 H new ATOM 0 HB ILE A 21 0.121 -3.187 6.192 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.899 -1.115 5.293 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.507 -2.613 4.473 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -1.024 -2.120 8.107 1.00 1.22 H new ATOM 0 HG22 ILE A 21 0.682 -1.625 8.002 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.600 -0.518 7.458 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -3.599 -2.823 5.730 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -2.356 -3.906 6.401 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.754 -2.384 7.233 1.00 2.22 H new ATOM 376 N ASP A 22 2.569 -1.829 3.729 1.00 0.64 N ATOM 377 CA ASP A 22 3.228 -2.385 2.558 1.00 0.61 C ATOM 378 C ASP A 22 3.570 -3.862 2.734 1.00 0.59 C ATOM 379 O ASP A 22 3.399 -4.429 3.816 1.00 0.70 O ATOM 380 CB ASP A 22 4.541 -1.631 2.291 1.00 0.83 C ATOM 381 CG ASP A 22 4.478 -0.147 2.621 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.294 0.187 3.815 1.00 1.93 O ATOM 383 OD2 ASP A 22 4.649 0.684 1.702 1.00 2.12 O ATOM 0 H ASP A 22 3.109 -1.095 4.188 1.00 0.64 H new ATOM 0 HA ASP A 22 2.532 -2.279 1.726 1.00 0.61 H new ATOM 0 HB2 ASP A 22 5.338 -2.090 2.877 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.809 -1.749 1.241 1.00 0.83 H new ATOM 388 N LYS A 23 4.072 -4.470 1.664 1.00 0.60 N ATOM 389 CA LYS A 23 4.632 -5.821 1.721 1.00 0.70 C ATOM 390 C LYS A 23 5.719 -5.925 2.796 1.00 0.74 C ATOM 391 O LYS A 23 5.893 -6.968 3.429 1.00 1.03 O ATOM 392 CB LYS A 23 5.201 -6.230 0.342 1.00 0.89 C ATOM 393 CG LYS A 23 5.618 -5.064 -0.561 1.00 1.00 C ATOM 394 CD LYS A 23 6.745 -4.244 0.044 1.00 1.32 C ATOM 395 CE LYS A 23 6.825 -2.849 -0.551 1.00 1.39 C ATOM 396 NZ LYS A 23 7.498 -2.841 -1.876 1.00 1.96 N ATOM 0 H LYS A 23 4.103 -4.046 0.737 1.00 0.60 H new ATOM 0 HA LYS A 23 3.827 -6.506 1.986 1.00 0.70 H new ATOM 0 HB2 LYS A 23 6.066 -6.874 0.500 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.452 -6.824 -0.181 1.00 0.89 H new ATOM 0 HG2 LYS A 23 5.933 -5.452 -1.530 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.757 -4.419 -0.740 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.599 -4.169 1.122 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.692 -4.759 -0.115 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.819 -2.442 -0.654 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.365 -2.195 0.133 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 7.114 -2.068 -2.456 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 8.520 -2.701 -1.745 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 7.331 -3.749 -2.355 1.00 1.96 H new ATOM 410 N VAL A 24 6.421 -4.822 3.010 1.00 0.82 N ATOM 411 CA VAL A 24 7.534 -4.761 3.944 1.00 1.06 C ATOM 412 C VAL A 24 7.541 -3.379 4.585 1.00 1.27 C ATOM 413 O VAL A 24 6.630 -2.586 4.350 1.00 2.02 O ATOM 414 CB VAL A 24 8.904 -5.013 3.251 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.923 -6.340 2.505 1.00 2.33 C ATOM 416 CG2 VAL A 24 9.274 -3.871 2.314 1.00 2.70 C ATOM 0 H VAL A 24 6.232 -3.938 2.537 1.00 0.82 H new ATOM 0 HA VAL A 24 7.400 -5.546 4.688 1.00 1.06 H new ATOM 0 HB VAL A 24 9.653 -5.061 4.042 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.896 -6.479 2.035 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.739 -7.154 3.206 1.00 2.33 H new ATOM 0 HG13 VAL A 24 8.147 -6.338 1.739 1.00 2.33 H new ATOM 0 HG21 VAL A 24 10.236 -4.081 1.847 1.00 2.70 H new ATOM 0 HG22 VAL A 24 8.511 -3.772 1.542 1.00 2.70 H new ATOM 0 HG23 VAL A 24 9.340 -2.942 2.881 1.00 2.70 H new ATOM 426 N LEU A 25 8.558 -3.075 5.370 1.00 1.55 N ATOM 427 CA LEU A 25 8.646 -1.773 6.010 1.00 2.24 C ATOM 428 C LEU A 25 9.269 -0.752 5.062 1.00 1.74 C ATOM 429 O LEU A 25 10.359 -0.238 5.315 1.00 1.88 O ATOM 430 CB LEU A 25 9.451 -1.847 7.318 1.00 3.36 C ATOM 431 CG LEU A 25 8.799 -2.627 8.471 1.00 4.37 C ATOM 432 CD1 LEU A 25 7.358 -2.179 8.682 1.00 4.95 C ATOM 433 CD2 LEU A 25 8.866 -4.128 8.231 1.00 5.09 C ATOM 0 H LEU A 25 9.331 -3.707 5.580 1.00 1.55 H new ATOM 0 HA LEU A 25 7.633 -1.453 6.255 1.00 2.24 H new ATOM 0 HB2 LEU A 25 10.418 -2.301 7.100 1.00 3.36 H new ATOM 0 HB3 LEU A 25 9.646 -0.830 7.659 1.00 3.36 H new ATOM 0 HG LEU A 25 9.362 -2.409 9.378 1.00 4.37 H new ATOM 0 HD11 LEU A 25 6.918 -2.745 9.503 1.00 4.95 H new ATOM 0 HD12 LEU A 25 7.339 -1.116 8.923 1.00 4.95 H new ATOM 0 HD13 LEU A 25 6.785 -2.355 7.771 1.00 4.95 H new ATOM 0 HD21 LEU A 25 8.397 -4.651 9.064 1.00 5.09 H new ATOM 0 HD22 LEU A 25 8.342 -4.373 7.307 1.00 5.09 H new ATOM 0 HD23 LEU A 25 9.908 -4.437 8.149 1.00 5.09 H new ATOM 445 N ARG A 26 8.563 -0.455 3.969 1.00 1.41 N ATOM 446 CA ARG A 26 9.034 0.506 2.989 1.00 1.51 C ATOM 447 C ARG A 26 8.041 1.699 2.798 1.00 1.64 C ATOM 448 O ARG A 26 7.986 2.298 1.729 1.00 2.00 O ATOM 449 CB ARG A 26 9.292 -0.293 1.689 1.00 1.83 C ATOM 450 CG ARG A 26 9.515 0.517 0.425 1.00 1.85 C ATOM 451 CD ARG A 26 8.284 0.464 -0.465 1.00 1.63 C ATOM 452 NE ARG A 26 8.251 1.565 -1.420 1.00 1.93 N ATOM 453 CZ ARG A 26 7.247 2.436 -1.513 1.00 2.37 C ATOM 454 NH1 ARG A 26 6.247 2.402 -0.639 1.00 2.64 N ATOM 455 NH2 ARG A 26 7.266 3.366 -2.457 1.00 2.82 N ATOM 0 H ARG A 26 7.659 -0.873 3.746 1.00 1.41 H new ATOM 0 HA ARG A 26 9.953 0.988 3.322 1.00 1.51 H new ATOM 0 HB2 ARG A 26 10.165 -0.926 1.846 1.00 1.83 H new ATOM 0 HB3 ARG A 26 8.443 -0.956 1.523 1.00 1.83 H new ATOM 0 HG2 ARG A 26 9.740 1.552 0.684 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.379 0.129 -0.115 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.267 -0.483 -1.004 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.388 0.495 0.154 1.00 1.63 H new ATOM 0 HE ARG A 26 9.043 1.675 -2.054 1.00 1.93 H new ATOM 0 HH11 ARG A 26 6.246 1.707 0.108 1.00 2.64 H new ATOM 0 HH12 ARG A 26 5.481 3.071 -0.714 1.00 2.64 H new ATOM 0 HH21 ARG A 26 8.048 3.414 -3.110 1.00 2.82 H new ATOM 0 HH22 ARG A 26 6.499 4.034 -2.530 1.00 2.82 H new