USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 13 GLN : amide:sc= -0.0491 X(o=-0.25,f=-0.17) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.205 K(o=-0.25,f=-1.7!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.37 K(o=0.061,f=-1.6) USER MOD Set 2.2: A 9 GLN : amide:sc= -0.309 K(o=0.061,f=-1.3) USER MOD Single : A 1 ASP N :NH3+ 173:sc= 1.3 (180deg=1.11) USER MOD Single : A 6 SER OG : rot 60:sc= 1.29 USER MOD Single : A 10 CYS SG : rot -4:sc= 0.108 USER MOD Single : A 11 ASN : amide:sc= -1.1 K(o=-1.1,f=-10!) USER MOD Single : A 16 HIS : no HD1:sc= -0.95 X(o=-0.95,f=-0.72) USER MOD Single : A 20 SER OG : rot 180:sc= 0.193 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 171:sc= 0 (180deg=-0.0923) USER MOD Single : A 33 ASN : amide:sc= -0.324 K(o=-0.32,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.926 -11.032 -2.402 1.00 0.58 N ATOM 2 CA ASP A 1 -0.269 -10.947 -3.727 1.00 0.51 C ATOM 3 C ASP A 1 0.394 -9.593 -3.953 1.00 0.42 C ATOM 4 O ASP A 1 0.725 -8.942 -2.975 1.00 0.42 O ATOM 5 CB ASP A 1 -1.271 -11.282 -4.851 1.00 0.56 C ATOM 6 CG ASP A 1 -2.014 -12.595 -4.644 1.00 2.12 C ATOM 7 OD1 ASP A 1 -2.053 -13.036 -3.473 1.00 3.59 O ATOM 8 OD2 ASP A 1 -2.538 -13.110 -5.651 1.00 2.89 O ATOM 0 H1 ASP A 1 -1.463 -11.920 -2.337 1.00 0.58 H new ATOM 0 H2 ASP A 1 -0.204 -11.008 -1.654 1.00 0.58 H new ATOM 0 H3 ASP A 1 -1.574 -10.227 -2.283 1.00 0.58 H new ATOM 0 HA ASP A 1 0.528 -11.690 -3.748 1.00 0.51 H new ATOM 0 HB2 ASP A 1 -1.998 -10.473 -4.930 1.00 0.56 H new ATOM 0 HB3 ASP A 1 -0.737 -11.324 -5.800 1.00 0.56 H new ATOM 13 N LEU A 2 0.610 -9.150 -5.201 1.00 0.43 N ATOM 14 CA LEU A 2 1.349 -7.940 -5.524 1.00 0.36 C ATOM 15 C LEU A 2 0.874 -6.731 -4.709 1.00 0.31 C ATOM 16 O LEU A 2 1.666 -5.984 -4.138 1.00 0.43 O ATOM 17 CB LEU A 2 1.212 -7.659 -7.025 1.00 0.45 C ATOM 18 CG LEU A 2 1.461 -8.844 -7.978 1.00 0.84 C ATOM 19 CD1 LEU A 2 2.739 -9.631 -7.674 1.00 2.52 C ATOM 20 CD2 LEU A 2 0.265 -9.774 -8.235 1.00 3.17 C ATOM 0 H LEU A 2 0.264 -9.641 -6.026 1.00 0.43 H new ATOM 0 HA LEU A 2 2.395 -8.101 -5.264 1.00 0.36 H new ATOM 0 HB2 LEU A 2 0.207 -7.280 -7.210 1.00 0.45 H new ATOM 0 HB3 LEU A 2 1.907 -6.861 -7.286 1.00 0.45 H new ATOM 0 HG LEU A 2 1.615 -8.332 -8.928 1.00 0.84 H new ATOM 0 HD11 LEU A 2 2.842 -10.448 -8.389 1.00 2.52 H new ATOM 0 HD12 LEU A 2 3.601 -8.969 -7.753 1.00 2.52 H new ATOM 0 HD13 LEU A 2 2.685 -10.037 -6.664 1.00 2.52 H new ATOM 0 HD21 LEU A 2 0.562 -10.568 -8.920 1.00 3.17 H new ATOM 0 HD22 LEU A 2 -0.065 -10.212 -7.293 1.00 3.17 H new ATOM 0 HD23 LEU A 2 -0.552 -9.203 -8.675 1.00 3.17 H new ATOM 32 N CYS A 3 -0.445 -6.555 -4.667 1.00 0.28 N ATOM 33 CA CYS A 3 -1.098 -5.462 -3.963 1.00 0.28 C ATOM 34 C CYS A 3 -0.750 -5.466 -2.474 1.00 0.33 C ATOM 35 O CYS A 3 -0.213 -4.500 -1.935 1.00 0.43 O ATOM 36 CB CYS A 3 -2.608 -5.583 -4.139 1.00 0.32 C ATOM 37 SG CYS A 3 -3.524 -4.404 -3.124 1.00 0.36 S ATOM 0 H CYS A 3 -1.100 -7.183 -5.132 1.00 0.28 H new ATOM 0 HA CYS A 3 -0.744 -4.522 -4.386 1.00 0.28 H new ATOM 0 HB2 CYS A 3 -2.861 -5.427 -5.188 1.00 0.32 H new ATOM 0 HB3 CYS A 3 -2.920 -6.596 -3.883 1.00 0.32 H new ATOM 42 N GLU A 4 -1.052 -6.588 -1.828 1.00 0.32 N ATOM 43 CA GLU A 4 -0.664 -6.873 -0.451 1.00 0.31 C ATOM 44 C GLU A 4 0.825 -6.583 -0.261 1.00 0.31 C ATOM 45 O GLU A 4 1.191 -5.821 0.630 1.00 0.33 O ATOM 46 CB GLU A 4 -1.004 -8.330 -0.152 1.00 0.37 C ATOM 47 CG GLU A 4 -0.324 -8.926 1.090 1.00 0.44 C ATOM 48 CD GLU A 4 -0.546 -10.419 1.130 1.00 1.13 C ATOM 49 OE1 GLU A 4 -0.289 -11.051 0.068 1.00 2.05 O ATOM 50 OE2 GLU A 4 -0.989 -10.925 2.195 1.00 1.83 O ATOM 0 H GLU A 4 -1.586 -7.343 -2.258 1.00 0.32 H new ATOM 0 HA GLU A 4 -1.207 -6.235 0.247 1.00 0.31 H new ATOM 0 HB2 GLU A 4 -2.084 -8.415 -0.030 1.00 0.37 H new ATOM 0 HB3 GLU A 4 -0.733 -8.933 -1.018 1.00 0.37 H new ATOM 0 HG2 GLU A 4 0.744 -8.709 1.070 1.00 0.44 H new ATOM 0 HG3 GLU A 4 -0.726 -8.465 1.992 1.00 0.44 H new ATOM 57 N GLN A 5 1.687 -7.167 -1.098 1.00 0.30 N ATOM 58 CA GLN A 5 3.109 -6.866 -1.096 1.00 0.34 C ATOM 59 C GLN A 5 3.355 -5.358 -1.039 1.00 0.36 C ATOM 60 O GLN A 5 4.127 -4.925 -0.185 1.00 0.50 O ATOM 61 CB GLN A 5 3.828 -7.583 -2.250 1.00 0.40 C ATOM 62 CG GLN A 5 5.181 -6.948 -2.610 1.00 2.15 C ATOM 63 CD GLN A 5 6.249 -7.984 -2.924 1.00 2.75 C ATOM 64 OE1 GLN A 5 7.358 -7.888 -2.409 1.00 3.76 O ATOM 65 NE2 GLN A 5 5.923 -8.994 -3.721 1.00 3.22 N ATOM 0 H GLN A 5 1.412 -7.861 -1.793 1.00 0.30 H new ATOM 0 HA GLN A 5 3.555 -7.265 -0.185 1.00 0.34 H new ATOM 0 HB2 GLN A 5 3.985 -8.627 -1.979 1.00 0.40 H new ATOM 0 HB3 GLN A 5 3.185 -7.576 -3.130 1.00 0.40 H new ATOM 0 HG2 GLN A 5 5.052 -6.292 -3.471 1.00 2.15 H new ATOM 0 HG3 GLN A 5 5.517 -6.325 -1.782 1.00 2.15 H new ATOM 0 HE21 GLN A 5 4.990 -9.040 -4.131 1.00 3.22 H new ATOM 0 HE22 GLN A 5 6.605 -9.725 -3.923 1.00 3.22 H new ATOM 74 N SER A 6 2.727 -4.532 -1.872 1.00 0.36 N ATOM 75 CA SER A 6 2.927 -3.094 -1.743 1.00 0.36 C ATOM 76 C SER A 6 2.538 -2.519 -0.379 1.00 0.40 C ATOM 77 O SER A 6 3.111 -1.513 0.033 1.00 0.56 O ATOM 78 CB SER A 6 2.293 -2.314 -2.888 1.00 0.59 C ATOM 79 OG SER A 6 1.317 -3.047 -3.595 1.00 1.31 O ATOM 0 H SER A 6 2.096 -4.821 -2.619 1.00 0.36 H new ATOM 0 HA SER A 6 4.007 -2.962 -1.811 1.00 0.36 H new ATOM 0 HB2 SER A 6 1.838 -1.407 -2.491 1.00 0.59 H new ATOM 0 HB3 SER A 6 3.074 -2.002 -3.581 1.00 0.59 H new ATOM 0 HG SER A 6 0.595 -3.303 -2.984 1.00 1.31 H new ATOM 85 N ALA A 7 1.597 -3.135 0.330 1.00 0.38 N ATOM 86 CA ALA A 7 1.214 -2.690 1.661 1.00 0.55 C ATOM 87 C ALA A 7 2.281 -3.123 2.660 1.00 0.66 C ATOM 88 O ALA A 7 2.800 -2.325 3.439 1.00 0.85 O ATOM 89 CB ALA A 7 -0.174 -3.232 2.028 1.00 0.60 C ATOM 0 H ALA A 7 1.083 -3.951 -0.001 1.00 0.38 H new ATOM 0 HA ALA A 7 1.146 -1.602 1.685 1.00 0.55 H new ATOM 0 HB1 ALA A 7 -0.446 -2.890 3.027 1.00 0.60 H new ATOM 0 HB2 ALA A 7 -0.908 -2.870 1.308 1.00 0.60 H new ATOM 0 HB3 ALA A 7 -0.155 -4.322 2.010 1.00 0.60 H new ATOM 95 N LEU A 8 2.626 -4.402 2.602 1.00 0.62 N ATOM 96 CA LEU A 8 3.513 -5.099 3.501 1.00 0.76 C ATOM 97 C LEU A 8 4.938 -4.539 3.376 1.00 0.75 C ATOM 98 O LEU A 8 5.522 -4.109 4.366 1.00 1.00 O ATOM 99 CB LEU A 8 3.340 -6.587 3.154 1.00 0.85 C ATOM 100 CG LEU A 8 4.485 -7.485 3.590 1.00 0.87 C ATOM 101 CD1 LEU A 8 4.710 -7.464 5.105 1.00 2.40 C ATOM 102 CD2 LEU A 8 4.261 -8.917 3.091 1.00 1.63 C ATOM 0 H LEU A 8 2.264 -5.016 1.872 1.00 0.62 H new ATOM 0 HA LEU A 8 3.285 -4.963 4.558 1.00 0.76 H new ATOM 0 HB2 LEU A 8 2.420 -6.947 3.614 1.00 0.85 H new ATOM 0 HB3 LEU A 8 3.215 -6.681 2.075 1.00 0.85 H new ATOM 0 HG LEU A 8 5.393 -7.088 3.136 1.00 0.87 H new ATOM 0 HD11 LEU A 8 5.540 -8.124 5.359 1.00 2.40 H new ATOM 0 HD12 LEU A 8 4.943 -6.448 5.424 1.00 2.40 H new ATOM 0 HD13 LEU A 8 3.807 -7.805 5.612 1.00 2.40 H new ATOM 0 HD21 LEU A 8 5.090 -9.548 3.412 1.00 1.63 H new ATOM 0 HD22 LEU A 8 3.329 -9.305 3.504 1.00 1.63 H new ATOM 0 HD23 LEU A 8 4.204 -8.918 2.002 1.00 1.63 H new ATOM 114 N GLN A 9 5.496 -4.508 2.160 1.00 0.55 N ATOM 115 CA GLN A 9 6.799 -3.920 1.877 1.00 0.55 C ATOM 116 C GLN A 9 6.749 -2.386 1.794 1.00 0.49 C ATOM 117 O GLN A 9 7.786 -1.767 1.560 1.00 0.52 O ATOM 118 CB GLN A 9 7.383 -4.531 0.584 1.00 0.54 C ATOM 119 CG GLN A 9 8.275 -5.750 0.851 1.00 0.78 C ATOM 120 CD GLN A 9 7.535 -7.003 1.298 1.00 1.49 C ATOM 121 OE1 GLN A 9 7.608 -7.383 2.462 1.00 3.45 O ATOM 122 NE2 GLN A 9 6.861 -7.690 0.382 1.00 0.74 N ATOM 0 H GLN A 9 5.042 -4.899 1.335 1.00 0.55 H new ATOM 0 HA GLN A 9 7.457 -4.159 2.713 1.00 0.55 H new ATOM 0 HB2 GLN A 9 6.566 -4.822 -0.076 1.00 0.54 H new ATOM 0 HB3 GLN A 9 7.962 -3.772 0.058 1.00 0.54 H new ATOM 0 HG2 GLN A 9 8.832 -5.980 -0.057 1.00 0.78 H new ATOM 0 HG3 GLN A 9 9.006 -5.486 1.615 1.00 0.78 H new ATOM 0 HE21 GLN A 9 6.816 -7.351 -0.579 1.00 0.74 H new ATOM 0 HE22 GLN A 9 6.388 -8.556 0.640 1.00 0.74 H new ATOM 131 N CYS A 10 5.583 -1.758 1.981 1.00 0.51 N ATOM 132 CA CYS A 10 5.448 -0.303 2.034 1.00 0.53 C ATOM 133 C CYS A 10 5.948 0.365 0.754 1.00 0.45 C ATOM 134 O CYS A 10 6.706 1.333 0.783 1.00 0.55 O ATOM 135 CB CYS A 10 6.079 0.273 3.311 1.00 0.73 C ATOM 136 SG CYS A 10 5.333 -0.366 4.826 1.00 1.83 S ATOM 0 H CYS A 10 4.699 -2.253 2.101 1.00 0.51 H new ATOM 0 HA CYS A 10 4.385 -0.069 2.089 1.00 0.53 H new ATOM 0 HB2 CYS A 10 7.145 0.046 3.315 1.00 0.73 H new ATOM 0 HB3 CYS A 10 5.984 1.359 3.297 1.00 0.73 H new ATOM 0 HG CYS A 10 4.335 -1.143 4.524 1.00 1.83 H new ATOM 141 N ASN A 11 5.475 -0.142 -0.385 1.00 0.51 N ATOM 142 CA ASN A 11 5.763 0.374 -1.712 1.00 0.45 C ATOM 143 C ASN A 11 4.582 1.228 -2.172 1.00 0.46 C ATOM 144 O ASN A 11 3.650 0.713 -2.794 1.00 0.39 O ATOM 145 CB ASN A 11 6.036 -0.794 -2.669 1.00 0.40 C ATOM 146 CG ASN A 11 6.348 -0.343 -4.086 1.00 0.36 C ATOM 147 OD1 ASN A 11 6.262 0.836 -4.409 1.00 1.29 O ATOM 148 ND2 ASN A 11 6.665 -1.279 -4.972 1.00 1.73 N ATOM 0 H ASN A 11 4.858 -0.954 -0.403 1.00 0.51 H new ATOM 0 HA ASN A 11 6.655 1.001 -1.699 1.00 0.45 H new ATOM 0 HB2 ASN A 11 6.872 -1.380 -2.288 1.00 0.40 H new ATOM 0 HB3 ASN A 11 5.167 -1.452 -2.687 1.00 0.40 H new ATOM 0 HD21 ASN A 11 6.842 -1.023 -5.943 1.00 1.73 H new ATOM 0 HD22 ASN A 11 6.731 -2.255 -4.682 1.00 1.73 H new ATOM 155 N GLU A 12 4.648 2.533 -1.892 1.00 0.57 N ATOM 156 CA GLU A 12 3.699 3.536 -2.367 1.00 0.60 C ATOM 157 C GLU A 12 3.393 3.342 -3.862 1.00 0.55 C ATOM 158 O GLU A 12 2.232 3.376 -4.273 1.00 0.58 O ATOM 159 CB GLU A 12 4.287 4.933 -2.113 1.00 0.76 C ATOM 160 CG GLU A 12 3.549 6.044 -2.881 1.00 1.21 C ATOM 161 CD GLU A 12 3.957 7.438 -2.429 1.00 2.14 C ATOM 162 OE1 GLU A 12 4.119 7.610 -1.200 1.00 2.80 O ATOM 163 OE2 GLU A 12 4.084 8.311 -3.314 1.00 3.33 O ATOM 0 H GLU A 12 5.387 2.929 -1.311 1.00 0.57 H new ATOM 0 HA GLU A 12 2.760 3.428 -1.825 1.00 0.60 H new ATOM 0 HB2 GLU A 12 4.248 5.149 -1.045 1.00 0.76 H new ATOM 0 HB3 GLU A 12 5.338 4.937 -2.401 1.00 0.76 H new ATOM 0 HG2 GLU A 12 3.750 5.939 -3.947 1.00 1.21 H new ATOM 0 HG3 GLU A 12 2.474 5.922 -2.745 1.00 1.21 H new ATOM 170 N GLN A 13 4.429 3.147 -4.686 1.00 0.54 N ATOM 171 CA GLN A 13 4.260 3.000 -6.126 1.00 0.52 C ATOM 172 C GLN A 13 3.338 1.827 -6.371 1.00 0.44 C ATOM 173 O GLN A 13 2.294 1.952 -6.996 1.00 0.45 O ATOM 174 CB GLN A 13 5.617 2.810 -6.827 1.00 0.57 C ATOM 175 CG GLN A 13 5.558 1.920 -8.081 1.00 0.55 C ATOM 176 CD GLN A 13 6.799 2.068 -8.954 1.00 1.25 C ATOM 177 OE1 GLN A 13 7.917 2.129 -8.454 1.00 2.45 O ATOM 178 NE2 GLN A 13 6.616 2.119 -10.270 1.00 2.39 N ATOM 0 H GLN A 13 5.398 3.088 -4.372 1.00 0.54 H new ATOM 0 HA GLN A 13 3.821 3.905 -6.546 1.00 0.52 H new ATOM 0 HB2 GLN A 13 6.009 3.788 -7.107 1.00 0.57 H new ATOM 0 HB3 GLN A 13 6.322 2.375 -6.119 1.00 0.57 H new ATOM 0 HG2 GLN A 13 5.451 0.878 -7.780 1.00 0.55 H new ATOM 0 HG3 GLN A 13 4.673 2.176 -8.664 1.00 0.55 H new ATOM 0 HE21 GLN A 13 5.673 2.066 -10.656 1.00 2.39 H new ATOM 0 HE22 GLN A 13 7.418 2.211 -10.893 1.00 2.39 H new ATOM 187 N GLY A 14 3.751 0.675 -5.868 1.00 0.40 N ATOM 188 CA GLY A 14 2.997 -0.563 -5.959 1.00 0.37 C ATOM 189 C GLY A 14 1.553 -0.401 -5.451 1.00 0.33 C ATOM 190 O GLY A 14 0.616 -0.912 -6.062 1.00 0.33 O ATOM 0 H GLY A 14 4.638 0.573 -5.375 1.00 0.40 H new ATOM 0 HA2 GLY A 14 2.980 -0.901 -6.995 1.00 0.37 H new ATOM 0 HA3 GLY A 14 3.500 -1.337 -5.379 1.00 0.37 H new ATOM 194 N CYS A 15 1.337 0.360 -4.377 1.00 0.33 N ATOM 195 CA CYS A 15 -0.013 0.686 -3.911 1.00 0.32 C ATOM 196 C CYS A 15 -0.874 1.415 -4.961 1.00 0.31 C ATOM 197 O CYS A 15 -2.092 1.491 -4.815 1.00 0.35 O ATOM 198 CB CYS A 15 0.028 1.525 -2.633 1.00 0.33 C ATOM 199 SG CYS A 15 0.499 0.713 -1.083 1.00 0.29 S ATOM 0 H CYS A 15 2.083 0.764 -3.811 1.00 0.33 H new ATOM 0 HA CYS A 15 -0.483 -0.277 -3.714 1.00 0.32 H new ATOM 0 HB2 CYS A 15 0.721 2.350 -2.800 1.00 0.33 H new ATOM 0 HB3 CYS A 15 -0.960 1.963 -2.491 1.00 0.33 H new ATOM 204 N HIS A 16 -0.264 1.980 -5.998 1.00 0.35 N ATOM 205 CA HIS A 16 -0.938 2.490 -7.195 1.00 0.36 C ATOM 206 C HIS A 16 -0.848 1.525 -8.385 1.00 0.33 C ATOM 207 O HIS A 16 -1.806 1.385 -9.140 1.00 0.32 O ATOM 208 CB HIS A 16 -0.345 3.852 -7.574 1.00 0.40 C ATOM 209 CG HIS A 16 -0.580 4.913 -6.533 1.00 0.43 C ATOM 210 ND1 HIS A 16 -1.684 4.994 -5.720 1.00 1.16 N ATOM 211 CD2 HIS A 16 0.177 6.037 -6.330 1.00 1.46 C ATOM 212 CE1 HIS A 16 -1.609 6.160 -5.058 1.00 0.70 C ATOM 213 NE2 HIS A 16 -0.500 6.831 -5.396 1.00 1.08 N ATOM 0 H HIS A 16 0.748 2.101 -6.033 1.00 0.35 H new ATOM 0 HA HIS A 16 -1.996 2.593 -6.955 1.00 0.36 H new ATOM 0 HB2 HIS A 16 0.727 3.742 -7.735 1.00 0.40 H new ATOM 0 HB3 HIS A 16 -0.777 4.178 -8.520 1.00 0.40 H new ATOM 0 HD2 HIS A 16 1.120 6.268 -6.802 1.00 1.46 H new ATOM 0 HE1 HIS A 16 -2.344 6.510 -4.348 1.00 0.70 H new ATOM 0 HE2 HIS A 16 -0.206 7.742 -5.042 1.00 1.08 H new ATOM 221 N ASN A 17 0.319 0.915 -8.596 1.00 0.34 N ATOM 222 CA ASN A 17 0.646 0.132 -9.786 1.00 0.36 C ATOM 223 C ASN A 17 0.041 -1.268 -9.688 1.00 0.29 C ATOM 224 O ASN A 17 -0.539 -1.776 -10.644 1.00 0.37 O ATOM 225 CB ASN A 17 2.182 0.033 -9.937 1.00 0.48 C ATOM 226 CG ASN A 17 2.751 0.674 -11.203 1.00 0.39 C ATOM 227 OD1 ASN A 17 2.080 1.403 -11.924 1.00 1.59 O ATOM 228 ND2 ASN A 17 4.026 0.417 -11.485 1.00 1.45 N ATOM 0 H ASN A 17 1.085 0.954 -7.923 1.00 0.34 H new ATOM 0 HA ASN A 17 0.227 0.630 -10.661 1.00 0.36 H new ATOM 0 HB2 ASN A 17 2.648 0.502 -9.070 1.00 0.48 H new ATOM 0 HB3 ASN A 17 2.466 -1.019 -9.922 1.00 0.48 H new ATOM 0 HD21 ASN A 17 4.459 0.829 -12.312 1.00 1.45 H new ATOM 0 HD22 ASN A 17 4.571 -0.192 -10.874 1.00 1.45 H new ATOM 235 N PHE A 18 0.247 -1.909 -8.539 1.00 0.24 N ATOM 236 CA PHE A 18 -0.155 -3.273 -8.248 1.00 0.22 C ATOM 237 C PHE A 18 -1.576 -3.294 -7.693 1.00 0.21 C ATOM 238 O PHE A 18 -2.403 -4.077 -8.155 1.00 0.24 O ATOM 239 CB PHE A 18 0.814 -3.895 -7.230 1.00 0.24 C ATOM 240 CG PHE A 18 2.300 -3.834 -7.546 1.00 0.28 C ATOM 241 CD1 PHE A 18 2.771 -3.746 -8.872 1.00 1.39 C ATOM 242 CD2 PHE A 18 3.226 -3.929 -6.488 1.00 1.44 C ATOM 243 CE1 PHE A 18 4.152 -3.688 -9.130 1.00 1.42 C ATOM 244 CE2 PHE A 18 4.606 -3.882 -6.748 1.00 1.48 C ATOM 245 CZ PHE A 18 5.070 -3.752 -8.068 1.00 0.54 C ATOM 0 H PHE A 18 0.721 -1.466 -7.752 1.00 0.24 H new ATOM 0 HA PHE A 18 -0.128 -3.855 -9.169 1.00 0.22 H new ATOM 0 HB2 PHE A 18 0.654 -3.404 -6.270 1.00 0.24 H new ATOM 0 HB3 PHE A 18 0.540 -4.942 -7.102 1.00 0.24 H new ATOM 0 HD1 PHE A 18 2.069 -3.723 -9.692 1.00 1.39 H new ATOM 0 HD2 PHE A 18 2.873 -4.038 -5.473 1.00 1.44 H new ATOM 0 HE1 PHE A 18 4.508 -3.594 -10.145 1.00 1.42 H new ATOM 0 HE2 PHE A 18 5.311 -3.946 -5.932 1.00 1.48 H new ATOM 0 HZ PHE A 18 6.130 -3.701 -8.266 1.00 0.54 H new ATOM 255 N CYS A 19 -1.855 -2.479 -6.671 1.00 0.24 N ATOM 256 CA CYS A 19 -3.193 -2.454 -6.088 1.00 0.26 C ATOM 257 C CYS A 19 -4.173 -1.767 -7.025 1.00 0.26 C ATOM 258 O CYS A 19 -3.856 -0.763 -7.664 1.00 0.28 O ATOM 259 CB CYS A 19 -3.244 -1.748 -4.736 1.00 0.32 C ATOM 260 SG CYS A 19 -2.501 -2.602 -3.335 1.00 0.37 S ATOM 0 H CYS A 19 -1.186 -1.842 -6.240 1.00 0.24 H new ATOM 0 HA CYS A 19 -3.470 -3.497 -5.937 1.00 0.26 H new ATOM 0 HB2 CYS A 19 -2.753 -0.780 -4.841 1.00 0.32 H new ATOM 0 HB3 CYS A 19 -4.289 -1.551 -4.497 1.00 0.32 H new ATOM 265 N SER A 20 -5.388 -2.293 -7.055 1.00 0.29 N ATOM 266 CA SER A 20 -6.524 -1.714 -7.739 1.00 0.29 C ATOM 267 C SER A 20 -6.960 -0.445 -6.996 1.00 0.23 C ATOM 268 O SER A 20 -6.610 -0.263 -5.829 1.00 0.25 O ATOM 269 CB SER A 20 -7.645 -2.771 -7.773 1.00 0.41 C ATOM 270 OG SER A 20 -7.207 -3.990 -7.192 1.00 1.49 O ATOM 0 H SER A 20 -5.614 -3.169 -6.584 1.00 0.29 H new ATOM 0 HA SER A 20 -6.276 -1.431 -8.762 1.00 0.29 H new ATOM 0 HB2 SER A 20 -8.517 -2.400 -7.235 1.00 0.41 H new ATOM 0 HB3 SER A 20 -7.956 -2.945 -8.803 1.00 0.41 H new ATOM 0 HG SER A 20 -7.934 -4.647 -7.222 1.00 1.49 H new ATOM 276 N PRO A 21 -7.758 0.427 -7.627 1.00 0.25 N ATOM 277 CA PRO A 21 -8.209 1.666 -7.012 1.00 0.30 C ATOM 278 C PRO A 21 -8.950 1.477 -5.680 1.00 0.30 C ATOM 279 O PRO A 21 -8.958 2.410 -4.876 1.00 0.34 O ATOM 280 CB PRO A 21 -9.058 2.380 -8.068 1.00 0.38 C ATOM 281 CG PRO A 21 -9.405 1.295 -9.088 1.00 0.34 C ATOM 282 CD PRO A 21 -8.216 0.341 -9.003 1.00 0.29 C ATOM 0 HA PRO A 21 -7.348 2.268 -6.722 1.00 0.30 H new ATOM 0 HB2 PRO A 21 -9.957 2.811 -7.628 1.00 0.38 H new ATOM 0 HB3 PRO A 21 -8.507 3.198 -8.532 1.00 0.38 H new ATOM 0 HG2 PRO A 21 -10.341 0.794 -8.840 1.00 0.34 H new ATOM 0 HG3 PRO A 21 -9.519 1.707 -10.091 1.00 0.34 H new ATOM 0 HD2 PRO A 21 -8.509 -0.677 -9.258 1.00 0.29 H new ATOM 0 HD3 PRO A 21 -7.429 0.630 -9.699 1.00 0.29 H new ATOM 290 N GLU A 22 -9.561 0.312 -5.428 1.00 0.31 N ATOM 291 CA GLU A 22 -10.289 0.092 -4.169 1.00 0.36 C ATOM 292 C GLU A 22 -9.272 -0.146 -3.065 1.00 0.31 C ATOM 293 O GLU A 22 -9.393 0.407 -1.956 1.00 0.33 O ATOM 294 CB GLU A 22 -11.258 -1.106 -4.256 1.00 0.42 C ATOM 295 CG GLU A 22 -12.738 -0.691 -4.213 1.00 0.57 C ATOM 296 CD GLU A 22 -13.155 0.045 -2.950 1.00 2.03 C ATOM 297 OE1 GLU A 22 -13.327 -0.647 -1.926 1.00 3.03 O ATOM 298 OE2 GLU A 22 -13.313 1.282 -3.045 1.00 3.18 O ATOM 0 H GLU A 22 -9.567 -0.482 -6.068 1.00 0.31 H new ATOM 0 HA GLU A 22 -10.893 0.975 -3.960 1.00 0.36 H new ATOM 0 HB2 GLU A 22 -11.067 -1.653 -5.179 1.00 0.42 H new ATOM 0 HB3 GLU A 22 -11.055 -1.790 -3.432 1.00 0.42 H new ATOM 0 HG2 GLU A 22 -12.948 -0.056 -5.073 1.00 0.57 H new ATOM 0 HG3 GLU A 22 -13.355 -1.584 -4.317 1.00 0.57 H new ATOM 305 N ASP A 23 -8.272 -0.957 -3.350 1.00 0.27 N ATOM 306 CA ASP A 23 -7.242 -1.307 -2.395 1.00 0.28 C ATOM 307 C ASP A 23 -6.286 -0.136 -2.205 1.00 0.25 C ATOM 308 O ASP A 23 -5.771 0.047 -1.116 1.00 0.29 O ATOM 309 CB ASP A 23 -6.504 -2.575 -2.826 1.00 0.32 C ATOM 310 CG ASP A 23 -7.142 -3.816 -2.220 1.00 0.44 C ATOM 311 OD1 ASP A 23 -6.874 -4.056 -1.016 1.00 1.36 O ATOM 312 OD2 ASP A 23 -7.880 -4.489 -2.959 1.00 1.64 O ATOM 0 H ASP A 23 -8.152 -1.396 -4.263 1.00 0.27 H new ATOM 0 HA ASP A 23 -7.711 -1.520 -1.434 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -6.513 -2.652 -3.913 1.00 0.32 H new ATOM 0 HB3 ASP A 23 -5.460 -2.513 -2.519 1.00 0.32 H new ATOM 317 N LYS A 24 -6.058 0.674 -3.250 1.00 0.23 N ATOM 318 CA LYS A 24 -5.210 1.862 -3.215 1.00 0.21 C ATOM 319 C LYS A 24 -5.221 2.607 -1.867 1.00 0.25 C ATOM 320 O LYS A 24 -4.173 2.671 -1.232 1.00 0.25 O ATOM 321 CB LYS A 24 -5.535 2.771 -4.411 1.00 0.27 C ATOM 322 CG LYS A 24 -4.951 4.184 -4.287 1.00 0.52 C ATOM 323 CD LYS A 24 -5.324 5.021 -5.520 1.00 0.48 C ATOM 324 CE LYS A 24 -5.585 6.498 -5.189 1.00 1.65 C ATOM 325 NZ LYS A 24 -6.889 6.699 -4.515 1.00 2.22 N ATOM 0 H LYS A 24 -6.474 0.510 -4.167 1.00 0.23 H new ATOM 0 HA LYS A 24 -4.178 1.524 -3.309 1.00 0.21 H new ATOM 0 HB2 LYS A 24 -5.154 2.309 -5.322 1.00 0.27 H new ATOM 0 HB3 LYS A 24 -6.617 2.843 -4.518 1.00 0.27 H new ATOM 0 HG2 LYS A 24 -5.329 4.664 -3.384 1.00 0.52 H new ATOM 0 HG3 LYS A 24 -3.867 4.130 -4.189 1.00 0.52 H new ATOM 0 HD2 LYS A 24 -4.520 4.956 -6.253 1.00 0.48 H new ATOM 0 HD3 LYS A 24 -6.214 4.596 -5.984 1.00 0.48 H new ATOM 0 HE2 LYS A 24 -4.786 6.872 -4.549 1.00 1.65 H new ATOM 0 HE3 LYS A 24 -5.558 7.084 -6.107 1.00 1.65 H new ATOM 0 HZ1 LYS A 24 -7.022 7.710 -4.311 1.00 2.22 H new ATOM 0 HZ2 LYS A 24 -7.655 6.367 -5.135 1.00 2.22 H new ATOM 0 HZ3 LYS A 24 -6.906 6.161 -3.625 1.00 2.22 H new ATOM 339 N PRO A 25 -6.332 3.216 -1.413 1.00 0.30 N ATOM 340 CA PRO A 25 -6.358 3.912 -0.134 1.00 0.37 C ATOM 341 C PRO A 25 -6.025 2.946 1.000 1.00 0.39 C ATOM 342 O PRO A 25 -5.223 3.266 1.872 1.00 0.41 O ATOM 343 CB PRO A 25 -7.771 4.486 0.010 1.00 0.47 C ATOM 344 CG PRO A 25 -8.623 3.599 -0.897 1.00 0.45 C ATOM 345 CD PRO A 25 -7.654 3.201 -2.008 1.00 0.34 C ATOM 0 HA PRO A 25 -5.615 4.709 -0.089 1.00 0.37 H new ATOM 0 HB2 PRO A 25 -8.114 4.447 1.044 1.00 0.47 H new ATOM 0 HB3 PRO A 25 -7.811 5.530 -0.300 1.00 0.47 H new ATOM 0 HG2 PRO A 25 -9.005 2.728 -0.365 1.00 0.45 H new ATOM 0 HG3 PRO A 25 -9.486 4.136 -1.289 1.00 0.45 H new ATOM 0 HD2 PRO A 25 -7.894 2.212 -2.399 1.00 0.34 H new ATOM 0 HD3 PRO A 25 -7.713 3.897 -2.844 1.00 0.34 H new ATOM 353 N GLY A 26 -6.617 1.753 0.965 1.00 0.41 N ATOM 354 CA GLY A 26 -6.324 0.695 1.921 1.00 0.47 C ATOM 355 C GLY A 26 -4.823 0.422 2.041 1.00 0.43 C ATOM 356 O GLY A 26 -4.347 0.091 3.124 1.00 0.50 O ATOM 0 H GLY A 26 -7.316 1.496 0.268 1.00 0.41 H new ATOM 0 HA2 GLY A 26 -6.720 0.971 2.898 1.00 0.47 H new ATOM 0 HA3 GLY A 26 -6.834 -0.219 1.616 1.00 0.47 H new ATOM 360 N CYS A 27 -4.089 0.484 0.935 1.00 0.35 N ATOM 361 CA CYS A 27 -2.684 0.123 0.840 1.00 0.35 C ATOM 362 C CYS A 27 -1.829 1.334 1.171 1.00 0.33 C ATOM 363 O CYS A 27 -1.069 1.337 2.129 1.00 0.46 O ATOM 364 CB CYS A 27 -2.408 -0.392 -0.578 1.00 0.32 C ATOM 365 SG CYS A 27 -0.724 -0.963 -0.925 1.00 0.35 S ATOM 0 H CYS A 27 -4.475 0.800 0.045 1.00 0.35 H new ATOM 0 HA CYS A 27 -2.436 -0.665 1.552 1.00 0.35 H new ATOM 0 HB2 CYS A 27 -3.094 -1.214 -0.781 1.00 0.32 H new ATOM 0 HB3 CYS A 27 -2.649 0.405 -1.282 1.00 0.32 H new ATOM 370 N LEU A 28 -1.946 2.377 0.355 1.00 0.24 N ATOM 371 CA LEU A 28 -1.135 3.584 0.434 1.00 0.24 C ATOM 372 C LEU A 28 -1.517 4.410 1.621 1.00 0.23 C ATOM 373 O LEU A 28 -0.650 4.875 2.335 1.00 0.32 O ATOM 374 CB LEU A 28 -1.224 4.387 -0.859 1.00 0.27 C ATOM 375 CG LEU A 28 -1.241 5.928 -0.773 1.00 0.33 C ATOM 376 CD1 LEU A 28 -0.223 6.508 -1.755 1.00 0.54 C ATOM 377 CD2 LEU A 28 -2.651 6.435 -1.083 1.00 0.39 C ATOM 0 H LEU A 28 -2.629 2.405 -0.402 1.00 0.24 H new ATOM 0 HA LEU A 28 -0.095 3.285 0.564 1.00 0.24 H new ATOM 0 HB2 LEU A 28 -0.379 4.100 -1.486 1.00 0.27 H new ATOM 0 HB3 LEU A 28 -2.129 4.075 -1.381 1.00 0.27 H new ATOM 0 HG LEU A 28 -0.968 6.249 0.232 1.00 0.33 H new ATOM 0 HD11 LEU A 28 -0.237 7.596 -1.693 1.00 0.54 H new ATOM 0 HD12 LEU A 28 0.773 6.143 -1.505 1.00 0.54 H new ATOM 0 HD13 LEU A 28 -0.479 6.199 -2.769 1.00 0.54 H new ATOM 0 HD21 LEU A 28 -2.668 7.523 -1.023 1.00 0.39 H new ATOM 0 HD22 LEU A 28 -2.938 6.122 -2.087 1.00 0.39 H new ATOM 0 HD23 LEU A 28 -3.354 6.021 -0.360 1.00 0.39 H new ATOM 389 N GLY A 29 -2.802 4.635 1.803 1.00 0.25 N ATOM 390 CA GLY A 29 -3.288 5.333 2.987 1.00 0.30 C ATOM 391 C GLY A 29 -2.753 4.653 4.250 1.00 0.37 C ATOM 392 O GLY A 29 -2.303 5.328 5.176 1.00 0.49 O ATOM 0 H GLY A 29 -3.531 4.347 1.151 1.00 0.25 H new ATOM 0 HA2 GLY A 29 -2.969 6.375 2.962 1.00 0.30 H new ATOM 0 HA3 GLY A 29 -4.378 5.333 2.998 1.00 0.30 H new ATOM 396 N MET A 30 -2.756 3.317 4.271 1.00 0.37 N ATOM 397 CA MET A 30 -2.178 2.548 5.366 1.00 0.47 C ATOM 398 C MET A 30 -0.669 2.782 5.455 1.00 0.41 C ATOM 399 O MET A 30 -0.170 3.188 6.502 1.00 0.43 O ATOM 400 CB MET A 30 -2.527 1.068 5.183 1.00 0.63 C ATOM 401 CG MET A 30 -1.993 0.161 6.290 1.00 2.23 C ATOM 402 SD MET A 30 -2.701 0.466 7.923 1.00 2.88 S ATOM 403 CE MET A 30 -4.404 -0.093 7.703 1.00 2.53 C ATOM 0 H MET A 30 -3.159 2.744 3.530 1.00 0.37 H new ATOM 0 HA MET A 30 -2.600 2.881 6.314 1.00 0.47 H new ATOM 0 HB2 MET A 30 -3.611 0.965 5.134 1.00 0.63 H new ATOM 0 HB3 MET A 30 -2.131 0.728 4.226 1.00 0.63 H new ATOM 0 HG2 MET A 30 -2.183 -0.876 6.014 1.00 2.23 H new ATOM 0 HG3 MET A 30 -0.911 0.282 6.350 1.00 2.23 H new ATOM 0 HE1 MET A 30 -4.908 -0.112 8.669 1.00 2.53 H new ATOM 0 HE2 MET A 30 -4.927 0.590 7.034 1.00 2.53 H new ATOM 0 HE3 MET A 30 -4.405 -1.095 7.273 1.00 2.53 H new ATOM 413 N VAL A 31 0.063 2.531 4.368 1.00 0.39 N ATOM 414 CA VAL A 31 1.510 2.712 4.294 1.00 0.41 C ATOM 415 C VAL A 31 1.894 4.122 4.751 1.00 0.37 C ATOM 416 O VAL A 31 2.890 4.296 5.451 1.00 0.47 O ATOM 417 CB VAL A 31 2.024 2.353 2.881 1.00 0.42 C ATOM 418 CG1 VAL A 31 3.471 2.808 2.662 1.00 0.48 C ATOM 419 CG2 VAL A 31 1.968 0.830 2.719 1.00 0.50 C ATOM 0 H VAL A 31 -0.344 2.189 3.498 1.00 0.39 H new ATOM 0 HA VAL A 31 2.006 2.026 4.981 1.00 0.41 H new ATOM 0 HB VAL A 31 1.394 2.862 2.152 1.00 0.42 H new ATOM 0 HG11 VAL A 31 3.790 2.535 1.656 1.00 0.48 H new ATOM 0 HG12 VAL A 31 3.534 3.890 2.782 1.00 0.48 H new ATOM 0 HG13 VAL A 31 4.119 2.324 3.392 1.00 0.48 H new ATOM 0 HG21 VAL A 31 2.327 0.556 1.727 1.00 0.50 H new ATOM 0 HG22 VAL A 31 2.597 0.360 3.475 1.00 0.50 H new ATOM 0 HG23 VAL A 31 0.940 0.489 2.840 1.00 0.50 H new ATOM 429 N TRP A 32 1.097 5.127 4.386 1.00 0.33 N ATOM 430 CA TRP A 32 1.382 6.515 4.714 1.00 0.34 C ATOM 431 C TRP A 32 1.206 6.766 6.208 1.00 0.36 C ATOM 432 O TRP A 32 1.652 7.815 6.678 1.00 0.41 O ATOM 433 CB TRP A 32 0.510 7.469 3.876 1.00 0.31 C ATOM 434 CG TRP A 32 1.064 7.956 2.564 1.00 0.34 C ATOM 435 CD1 TRP A 32 2.041 7.357 1.841 1.00 0.38 C ATOM 436 CD2 TRP A 32 0.512 8.983 1.682 1.00 0.37 C ATOM 437 NE1 TRP A 32 2.220 8.029 0.651 1.00 0.43 N ATOM 438 CE2 TRP A 32 1.277 9.012 0.476 1.00 0.44 C ATOM 439 CE3 TRP A 32 -0.586 9.865 1.757 1.00 0.40 C ATOM 440 CZ2 TRP A 32 0.995 9.893 -0.577 1.00 0.51 C ATOM 441 CZ3 TRP A 32 -0.896 10.736 0.695 1.00 0.46 C ATOM 442 CH2 TRP A 32 -0.101 10.761 -0.465 1.00 0.52 C ATOM 0 H TRP A 32 0.236 4.996 3.854 1.00 0.33 H new ATOM 0 HA TRP A 32 2.424 6.717 4.465 1.00 0.34 H new ATOM 0 HB2 TRP A 32 -0.437 6.967 3.674 1.00 0.31 H new ATOM 0 HB3 TRP A 32 0.284 8.342 4.489 1.00 0.31 H new ATOM 0 HD1 TRP A 32 2.596 6.484 2.151 1.00 0.38 H new ATOM 0 HE1 TRP A 32 2.962 7.822 -0.018 1.00 0.43 H new ATOM 0 HE3 TRP A 32 -1.200 9.872 2.645 1.00 0.40 H new ATOM 0 HZ2 TRP A 32 1.613 9.903 -1.463 1.00 0.51 H new ATOM 0 HZ3 TRP A 32 -1.752 11.391 0.772 1.00 0.46 H new ATOM 0 HH2 TRP A 32 -0.334 11.446 -1.267 1.00 0.52 H new ATOM 453 N ASN A 33 0.584 5.862 6.963 1.00 0.41 N ATOM 454 CA ASN A 33 0.486 6.007 8.405 1.00 0.42 C ATOM 455 C ASN A 33 1.785 5.510 9.071 1.00 0.42 C ATOM 456 O ASN A 33 1.986 4.294 9.179 1.00 0.44 O ATOM 457 CB ASN A 33 -0.747 5.275 8.950 1.00 0.43 C ATOM 458 CG ASN A 33 -0.926 5.577 10.434 1.00 0.43 C ATOM 459 OD1 ASN A 33 -0.115 6.301 11.015 1.00 1.01 O ATOM 460 ND2 ASN A 33 -1.964 5.033 11.058 1.00 1.09 N ATOM 0 H ASN A 33 0.141 5.021 6.594 1.00 0.41 H new ATOM 0 HA ASN A 33 0.362 7.063 8.646 1.00 0.42 H new ATOM 0 HB2 ASN A 33 -1.635 5.584 8.399 1.00 0.43 H new ATOM 0 HB3 ASN A 33 -0.637 4.201 8.801 1.00 0.43 H new ATOM 0 HD21 ASN A 33 -2.111 5.209 12.052 1.00 1.09 H new ATOM 0 HD22 ASN A 33 -2.614 4.439 10.544 1.00 1.09 H new