USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=7 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 11 ASN : amide:sc= -0.266 K(o=0.72,f=-13!) USER MOD Set 1.2: A 13 GLN : amide:sc= 0.99 K(o=0.72,f=-11!) USER MOD Single : A 1 ASP N :NH3+ 174:sc= -0.0458 (180deg=-0.0871) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 6 SER OG : rot -3:sc= 1.28 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.0502 F(o=-0.92,f=-0.05) USER MOD Single : A 10 CYS SG : rot -43:sc= -0.827 USER MOD Single : A 16 HIS : no HE2:sc= -1.15 K(o=-1.1,f=-2.3!) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 20 SER OG : rot 180:sc= 0.222 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -173:sc= -0.0135 (180deg=-0.0342) USER MOD Single : A 33 ASN : amide:sc= -0.362 K(o=-0.36,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.701 -10.895 -2.826 1.00 0.51 N ATOM 2 CA ASP A 1 -0.049 -10.820 -4.142 1.00 0.44 C ATOM 3 C ASP A 1 0.687 -9.491 -4.245 1.00 0.35 C ATOM 4 O ASP A 1 0.971 -8.958 -3.182 1.00 0.36 O ATOM 5 CB ASP A 1 -1.064 -11.083 -5.254 1.00 0.57 C ATOM 6 CG ASP A 1 -0.345 -11.394 -6.548 1.00 1.91 C ATOM 7 OD1 ASP A 1 0.123 -12.542 -6.664 1.00 2.91 O ATOM 8 OD2 ASP A 1 -0.198 -10.433 -7.330 1.00 3.18 O ATOM 0 H1 ASP A 1 -1.291 -11.750 -2.779 1.00 0.51 H new ATOM 0 H2 ASP A 1 0.024 -10.933 -2.081 1.00 0.51 H new ATOM 0 H3 ASP A 1 -1.298 -10.055 -2.686 1.00 0.51 H new ATOM 0 HA ASP A 1 0.702 -11.601 -4.262 1.00 0.44 H new ATOM 0 HB2 ASP A 1 -1.710 -11.916 -4.978 1.00 0.57 H new ATOM 0 HB3 ASP A 1 -1.706 -10.212 -5.385 1.00 0.57 H new ATOM 13 N LEU A 2 0.995 -8.951 -5.426 1.00 0.41 N ATOM 14 CA LEU A 2 1.750 -7.712 -5.586 1.00 0.43 C ATOM 15 C LEU A 2 1.098 -6.579 -4.778 1.00 0.37 C ATOM 16 O LEU A 2 1.771 -5.781 -4.124 1.00 0.46 O ATOM 17 CB LEU A 2 1.843 -7.367 -7.081 1.00 0.52 C ATOM 18 CG LEU A 2 2.867 -8.155 -7.925 1.00 1.09 C ATOM 19 CD1 LEU A 2 4.185 -7.376 -8.032 1.00 3.00 C ATOM 20 CD2 LEU A 2 3.176 -9.584 -7.461 1.00 1.41 C ATOM 0 H LEU A 2 0.720 -9.373 -6.313 1.00 0.41 H new ATOM 0 HA LEU A 2 2.761 -7.842 -5.199 1.00 0.43 H new ATOM 0 HB2 LEU A 2 0.857 -7.513 -7.523 1.00 0.52 H new ATOM 0 HB3 LEU A 2 2.078 -6.306 -7.169 1.00 0.52 H new ATOM 0 HG LEU A 2 2.375 -8.262 -8.892 1.00 1.09 H new ATOM 0 HD11 LEU A 2 4.897 -7.945 -8.630 1.00 3.00 H new ATOM 0 HD12 LEU A 2 4.001 -6.412 -8.507 1.00 3.00 H new ATOM 0 HD13 LEU A 2 4.595 -7.216 -7.035 1.00 3.00 H new ATOM 0 HD21 LEU A 2 3.908 -10.034 -8.132 1.00 1.41 H new ATOM 0 HD22 LEU A 2 3.579 -9.559 -6.449 1.00 1.41 H new ATOM 0 HD23 LEU A 2 2.261 -10.176 -7.472 1.00 1.41 H new ATOM 32 N CYS A 3 -0.234 -6.533 -4.799 1.00 0.32 N ATOM 33 CA CYS A 3 -1.004 -5.562 -4.028 1.00 0.24 C ATOM 34 C CYS A 3 -0.732 -5.694 -2.531 1.00 0.20 C ATOM 35 O CYS A 3 -0.185 -4.791 -1.911 1.00 0.30 O ATOM 36 CB CYS A 3 -2.499 -5.702 -4.311 1.00 0.32 C ATOM 37 SG CYS A 3 -3.511 -4.589 -3.292 1.00 0.33 S ATOM 0 H CYS A 3 -0.808 -7.169 -5.352 1.00 0.32 H new ATOM 0 HA CYS A 3 -0.683 -4.569 -4.342 1.00 0.24 H new ATOM 0 HB2 CYS A 3 -2.686 -5.495 -5.365 1.00 0.32 H new ATOM 0 HB3 CYS A 3 -2.804 -6.733 -4.130 1.00 0.32 H new ATOM 42 N GLU A 4 -1.085 -6.838 -1.950 1.00 0.24 N ATOM 43 CA GLU A 4 -0.794 -7.129 -0.546 1.00 0.31 C ATOM 44 C GLU A 4 0.670 -6.801 -0.238 1.00 0.30 C ATOM 45 O GLU A 4 0.969 -6.073 0.704 1.00 0.37 O ATOM 46 CB GLU A 4 -1.074 -8.603 -0.234 1.00 0.38 C ATOM 47 CG GLU A 4 -0.952 -8.928 1.264 1.00 0.65 C ATOM 48 CD GLU A 4 -2.312 -8.999 1.942 1.00 2.39 C ATOM 49 OE1 GLU A 4 -3.090 -9.878 1.513 1.00 3.24 O ATOM 50 OE2 GLU A 4 -2.541 -8.179 2.855 1.00 3.54 O ATOM 0 H GLU A 4 -1.579 -7.587 -2.435 1.00 0.24 H new ATOM 0 HA GLU A 4 -1.440 -6.512 0.078 1.00 0.31 H new ATOM 0 HB2 GLU A 4 -2.077 -8.858 -0.576 1.00 0.38 H new ATOM 0 HB3 GLU A 4 -0.378 -9.227 -0.794 1.00 0.38 H new ATOM 0 HG2 GLU A 4 -0.434 -9.879 1.388 1.00 0.65 H new ATOM 0 HG3 GLU A 4 -0.342 -8.167 1.752 1.00 0.65 H new ATOM 57 N GLN A 5 1.588 -7.325 -1.055 1.00 0.27 N ATOM 58 CA GLN A 5 3.007 -7.071 -0.910 1.00 0.33 C ATOM 59 C GLN A 5 3.293 -5.580 -0.789 1.00 0.39 C ATOM 60 O GLN A 5 4.076 -5.197 0.072 1.00 0.61 O ATOM 61 CB GLN A 5 3.797 -7.695 -2.062 1.00 0.40 C ATOM 62 CG GLN A 5 3.852 -9.220 -1.919 1.00 1.80 C ATOM 63 CD GLN A 5 4.152 -9.904 -3.247 1.00 2.29 C ATOM 64 OE1 GLN A 5 4.746 -9.316 -4.144 1.00 2.83 O ATOM 65 NE2 GLN A 5 3.727 -11.157 -3.387 1.00 3.35 N ATOM 0 H GLN A 5 1.357 -7.939 -1.836 1.00 0.27 H new ATOM 0 HA GLN A 5 3.336 -7.544 0.015 1.00 0.33 H new ATOM 0 HB2 GLN A 5 3.333 -7.431 -3.012 1.00 0.40 H new ATOM 0 HB3 GLN A 5 4.809 -7.290 -2.077 1.00 0.40 H new ATOM 0 HG2 GLN A 5 4.617 -9.489 -1.191 1.00 1.80 H new ATOM 0 HG3 GLN A 5 2.900 -9.583 -1.530 1.00 1.80 H new ATOM 0 HE21 GLN A 5 3.236 -11.618 -2.621 1.00 3.35 H new ATOM 0 HE22 GLN A 5 3.892 -11.657 -4.260 1.00 3.35 H new ATOM 74 N SER A 6 2.663 -4.729 -1.600 1.00 0.30 N ATOM 75 CA SER A 6 2.870 -3.294 -1.466 1.00 0.36 C ATOM 76 C SER A 6 2.389 -2.717 -0.133 1.00 0.43 C ATOM 77 O SER A 6 2.952 -1.732 0.342 1.00 0.62 O ATOM 78 CB SER A 6 2.390 -2.535 -2.698 1.00 0.55 C ATOM 79 OG SER A 6 1.036 -2.710 -3.036 1.00 1.36 O ATOM 0 H SER A 6 2.019 -5.004 -2.341 1.00 0.30 H new ATOM 0 HA SER A 6 3.948 -3.139 -1.426 1.00 0.36 H new ATOM 0 HB2 SER A 6 2.571 -1.472 -2.540 1.00 0.55 H new ATOM 0 HB3 SER A 6 3.000 -2.839 -3.549 1.00 0.55 H new ATOM 0 HG SER A 6 0.628 -3.360 -2.426 1.00 1.36 H new ATOM 85 N ALA A 7 1.407 -3.349 0.510 1.00 0.42 N ATOM 86 CA ALA A 7 1.005 -2.970 1.856 1.00 0.63 C ATOM 87 C ALA A 7 2.030 -3.470 2.872 1.00 0.78 C ATOM 88 O ALA A 7 2.523 -2.718 3.708 1.00 0.98 O ATOM 89 CB ALA A 7 -0.410 -3.483 2.154 1.00 0.71 C ATOM 0 H ALA A 7 0.877 -4.126 0.116 1.00 0.42 H new ATOM 0 HA ALA A 7 0.975 -1.883 1.933 1.00 0.63 H new ATOM 0 HB1 ALA A 7 -0.697 -3.192 3.164 1.00 0.71 H new ATOM 0 HB2 ALA A 7 -1.111 -3.052 1.439 1.00 0.71 H new ATOM 0 HB3 ALA A 7 -0.428 -4.570 2.070 1.00 0.71 H new ATOM 95 N LEU A 8 2.363 -4.751 2.778 1.00 0.74 N ATOM 96 CA LEU A 8 3.167 -5.485 3.732 1.00 0.95 C ATOM 97 C LEU A 8 4.616 -4.982 3.731 1.00 0.99 C ATOM 98 O LEU A 8 5.201 -4.778 4.791 1.00 1.12 O ATOM 99 CB LEU A 8 3.003 -6.976 3.382 1.00 1.08 C ATOM 100 CG LEU A 8 4.183 -7.859 3.777 1.00 0.73 C ATOM 101 CD1 LEU A 8 4.444 -7.861 5.290 1.00 2.31 C ATOM 102 CD2 LEU A 8 3.963 -9.288 3.265 1.00 1.79 C ATOM 0 H LEU A 8 2.062 -5.330 1.994 1.00 0.74 H new ATOM 0 HA LEU A 8 2.839 -5.331 4.760 1.00 0.95 H new ATOM 0 HB2 LEU A 8 2.105 -7.353 3.872 1.00 1.08 H new ATOM 0 HB3 LEU A 8 2.843 -7.067 2.308 1.00 1.08 H new ATOM 0 HG LEU A 8 5.072 -7.437 3.309 1.00 0.73 H new ATOM 0 HD11 LEU A 8 5.294 -8.506 5.512 1.00 2.31 H new ATOM 0 HD12 LEU A 8 4.662 -6.846 5.623 1.00 2.31 H new ATOM 0 HD13 LEU A 8 3.562 -8.232 5.811 1.00 2.31 H new ATOM 0 HD21 LEU A 8 4.810 -9.912 3.551 1.00 1.79 H new ATOM 0 HD22 LEU A 8 3.050 -9.694 3.700 1.00 1.79 H new ATOM 0 HD23 LEU A 8 3.873 -9.275 2.179 1.00 1.79 H new ATOM 114 N GLN A 9 5.203 -4.788 2.547 1.00 0.90 N ATOM 115 CA GLN A 9 6.568 -4.316 2.380 1.00 0.97 C ATOM 116 C GLN A 9 6.628 -2.788 2.320 1.00 0.82 C ATOM 117 O GLN A 9 7.726 -2.257 2.172 1.00 0.93 O ATOM 118 CB GLN A 9 7.208 -4.926 1.118 1.00 1.05 C ATOM 119 CG GLN A 9 7.865 -6.300 1.348 1.00 1.31 C ATOM 120 CD GLN A 9 7.087 -7.496 0.808 1.00 1.25 C ATOM 121 OE1 GLN A 9 5.773 -7.386 0.651 1.00 2.09 O flip ATOM 122 NE2 GLN A 9 7.667 -8.537 0.523 1.00 1.21 N flip ATOM 0 H GLN A 9 4.726 -4.960 1.662 1.00 0.90 H new ATOM 0 HA GLN A 9 7.136 -4.642 3.252 1.00 0.97 H new ATOM 0 HB2 GLN A 9 6.443 -5.025 0.348 1.00 1.05 H new ATOM 0 HB3 GLN A 9 7.959 -4.236 0.735 1.00 1.05 H new ATOM 0 HG2 GLN A 9 8.853 -6.293 0.888 1.00 1.31 H new ATOM 0 HG3 GLN A 9 8.013 -6.438 2.419 1.00 1.31 H new ATOM 0 HE21 GLN A 9 8.677 -8.609 0.648 1.00 1.21 H new ATOM 0 HE22 GLN A 9 7.140 -9.332 0.161 1.00 1.21 H new ATOM 131 N CYS A 10 5.497 -2.077 2.434 1.00 0.65 N ATOM 132 CA CYS A 10 5.503 -0.618 2.455 1.00 0.50 C ATOM 133 C CYS A 10 6.056 -0.053 1.148 1.00 0.54 C ATOM 134 O CYS A 10 7.175 0.445 1.066 1.00 1.18 O ATOM 135 CB CYS A 10 6.227 -0.114 3.707 1.00 0.66 C ATOM 136 SG CYS A 10 6.576 1.650 3.764 1.00 1.56 S ATOM 0 H CYS A 10 4.570 -2.494 2.513 1.00 0.65 H new ATOM 0 HA CYS A 10 4.480 -0.247 2.520 1.00 0.50 H new ATOM 0 HB2 CYS A 10 5.626 -0.373 4.579 1.00 0.66 H new ATOM 0 HB3 CYS A 10 7.170 -0.653 3.798 1.00 0.66 H new ATOM 0 HG CYS A 10 7.004 2.046 2.602 1.00 1.56 H new ATOM 141 N ASN A 11 5.244 -0.152 0.099 1.00 0.66 N ATOM 142 CA ASN A 11 5.582 0.281 -1.242 1.00 0.54 C ATOM 143 C ASN A 11 4.445 1.150 -1.772 1.00 0.42 C ATOM 144 O ASN A 11 3.534 0.651 -2.426 1.00 0.39 O ATOM 145 CB ASN A 11 5.836 -0.955 -2.117 1.00 0.62 C ATOM 146 CG ASN A 11 6.314 -0.587 -3.506 1.00 0.59 C ATOM 147 OD1 ASN A 11 6.181 0.553 -3.923 1.00 1.28 O ATOM 148 ND2 ASN A 11 6.835 -1.547 -4.261 1.00 1.79 N ATOM 0 H ASN A 11 4.307 -0.548 0.167 1.00 0.66 H new ATOM 0 HA ASN A 11 6.493 0.880 -1.251 1.00 0.54 H new ATOM 0 HB2 ASN A 11 6.579 -1.591 -1.636 1.00 0.62 H new ATOM 0 HB3 ASN A 11 4.918 -1.538 -2.194 1.00 0.62 H new ATOM 0 HD21 ASN A 11 7.135 -1.340 -5.214 1.00 1.79 H new ATOM 0 HD22 ASN A 11 6.935 -2.491 -3.888 1.00 1.79 H new ATOM 155 N GLU A 12 4.510 2.455 -1.497 1.00 0.44 N ATOM 156 CA GLU A 12 3.615 3.460 -2.065 1.00 0.44 C ATOM 157 C GLU A 12 3.392 3.211 -3.568 1.00 0.35 C ATOM 158 O GLU A 12 2.264 3.294 -4.054 1.00 0.44 O ATOM 159 CB GLU A 12 4.196 4.852 -1.740 1.00 0.57 C ATOM 160 CG GLU A 12 3.629 6.020 -2.567 1.00 0.99 C ATOM 161 CD GLU A 12 4.260 6.148 -3.954 1.00 2.72 C ATOM 162 OE1 GLU A 12 5.423 5.712 -4.098 1.00 3.66 O ATOM 163 OE2 GLU A 12 3.565 6.678 -4.846 1.00 4.06 O ATOM 0 H GLU A 12 5.202 2.848 -0.859 1.00 0.44 H new ATOM 0 HA GLU A 12 2.621 3.398 -1.622 1.00 0.44 H new ATOM 0 HB2 GLU A 12 4.023 5.060 -0.684 1.00 0.57 H new ATOM 0 HB3 GLU A 12 5.276 4.818 -1.885 1.00 0.57 H new ATOM 0 HG2 GLU A 12 2.553 5.888 -2.677 1.00 0.99 H new ATOM 0 HG3 GLU A 12 3.782 6.950 -2.020 1.00 0.99 H new ATOM 170 N GLN A 13 4.459 2.854 -4.291 1.00 0.32 N ATOM 171 CA GLN A 13 4.426 2.745 -5.739 1.00 0.41 C ATOM 172 C GLN A 13 3.459 1.631 -6.068 1.00 0.40 C ATOM 173 O GLN A 13 2.451 1.821 -6.739 1.00 0.44 O ATOM 174 CB GLN A 13 5.853 2.519 -6.279 1.00 0.51 C ATOM 175 CG GLN A 13 6.029 1.689 -7.563 1.00 0.71 C ATOM 176 CD GLN A 13 6.126 0.180 -7.402 1.00 2.41 C ATOM 177 OE1 GLN A 13 7.010 -0.334 -6.728 1.00 3.96 O ATOM 178 NE2 GLN A 13 5.234 -0.550 -8.062 1.00 3.51 N ATOM 0 H GLN A 13 5.367 2.634 -3.881 1.00 0.32 H new ATOM 0 HA GLN A 13 4.078 3.657 -6.223 1.00 0.41 H new ATOM 0 HB2 GLN A 13 6.301 3.498 -6.453 1.00 0.51 H new ATOM 0 HB3 GLN A 13 6.433 2.038 -5.491 1.00 0.51 H new ATOM 0 HG2 GLN A 13 5.190 1.906 -8.224 1.00 0.71 H new ATOM 0 HG3 GLN A 13 6.931 2.034 -8.069 1.00 0.71 H new ATOM 0 HE21 GLN A 13 4.509 -0.092 -8.615 1.00 3.51 H new ATOM 0 HE22 GLN A 13 5.274 -1.568 -8.016 1.00 3.51 H new ATOM 187 N GLY A 14 3.769 0.465 -5.528 1.00 0.35 N ATOM 188 CA GLY A 14 2.950 -0.724 -5.634 1.00 0.33 C ATOM 189 C GLY A 14 1.499 -0.459 -5.221 1.00 0.24 C ATOM 190 O GLY A 14 0.568 -0.869 -5.914 1.00 0.25 O ATOM 0 H GLY A 14 4.622 0.318 -4.989 1.00 0.35 H new ATOM 0 HA2 GLY A 14 2.974 -1.090 -6.660 1.00 0.33 H new ATOM 0 HA3 GLY A 14 3.368 -1.510 -5.005 1.00 0.33 H new ATOM 194 N CYS A 15 1.293 0.267 -4.121 1.00 0.25 N ATOM 195 CA CYS A 15 -0.047 0.647 -3.681 1.00 0.24 C ATOM 196 C CYS A 15 -0.841 1.443 -4.727 1.00 0.30 C ATOM 197 O CYS A 15 -2.068 1.446 -4.676 1.00 0.34 O ATOM 198 CB CYS A 15 0.003 1.428 -2.371 1.00 0.30 C ATOM 199 SG CYS A 15 0.400 0.502 -0.866 1.00 0.34 S ATOM 0 H CYS A 15 2.042 0.604 -3.517 1.00 0.25 H new ATOM 0 HA CYS A 15 -0.576 -0.294 -3.530 1.00 0.24 H new ATOM 0 HB2 CYS A 15 0.739 2.224 -2.481 1.00 0.30 H new ATOM 0 HB3 CYS A 15 -0.965 1.907 -2.227 1.00 0.30 H new ATOM 204 N HIS A 16 -0.180 2.132 -5.658 1.00 0.36 N ATOM 205 CA HIS A 16 -0.843 2.746 -6.811 1.00 0.44 C ATOM 206 C HIS A 16 -0.792 1.862 -8.062 1.00 0.40 C ATOM 207 O HIS A 16 -1.689 1.928 -8.899 1.00 0.61 O ATOM 208 CB HIS A 16 -0.209 4.108 -7.110 1.00 0.54 C ATOM 209 CG HIS A 16 -0.646 5.183 -6.152 1.00 0.44 C ATOM 210 ND1 HIS A 16 -1.914 5.710 -6.078 1.00 0.67 N ATOM 211 CD2 HIS A 16 0.148 5.873 -5.277 1.00 0.95 C ATOM 212 CE1 HIS A 16 -1.887 6.701 -5.171 1.00 0.51 C ATOM 213 NE2 HIS A 16 -0.655 6.844 -4.665 1.00 0.74 N ATOM 0 H HIS A 16 0.829 2.281 -5.635 1.00 0.36 H new ATOM 0 HA HIS A 16 -1.894 2.871 -6.549 1.00 0.44 H new ATOM 0 HB2 HIS A 16 0.876 4.014 -7.071 1.00 0.54 H new ATOM 0 HB3 HIS A 16 -0.467 4.408 -8.126 1.00 0.54 H new ATOM 0 HD1 HIS A 16 -2.726 5.404 -6.614 1.00 0.67 H new ATOM 0 HD2 HIS A 16 1.198 5.701 -5.093 1.00 0.95 H new ATOM 0 HE1 HIS A 16 -2.741 7.299 -4.889 1.00 0.51 H new ATOM 221 N ASN A 17 0.293 1.107 -8.233 1.00 0.24 N ATOM 222 CA ASN A 17 0.657 0.469 -9.493 1.00 0.28 C ATOM 223 C ASN A 17 0.068 -0.937 -9.567 1.00 0.29 C ATOM 224 O ASN A 17 -0.515 -1.333 -10.572 1.00 0.44 O ATOM 225 CB ASN A 17 2.188 0.437 -9.576 1.00 0.32 C ATOM 226 CG ASN A 17 2.712 0.217 -10.990 1.00 0.47 C ATOM 227 OD1 ASN A 17 2.411 -0.781 -11.631 1.00 1.42 O ATOM 228 ND2 ASN A 17 3.536 1.142 -11.476 1.00 1.05 N ATOM 0 H ASN A 17 0.956 0.919 -7.481 1.00 0.24 H new ATOM 0 HA ASN A 17 0.255 1.029 -10.337 1.00 0.28 H new ATOM 0 HB2 ASN A 17 2.585 1.376 -9.191 1.00 0.32 H new ATOM 0 HB3 ASN A 17 2.563 -0.356 -8.930 1.00 0.32 H new ATOM 0 HD21 ASN A 17 3.936 1.030 -12.408 1.00 1.05 H new ATOM 0 HD22 ASN A 17 3.768 1.963 -10.917 1.00 1.05 H new ATOM 235 N PHE A 18 0.245 -1.690 -8.481 1.00 0.22 N ATOM 236 CA PHE A 18 -0.178 -3.068 -8.331 1.00 0.29 C ATOM 237 C PHE A 18 -1.594 -3.133 -7.764 1.00 0.32 C ATOM 238 O PHE A 18 -2.434 -3.862 -8.288 1.00 0.41 O ATOM 239 CB PHE A 18 0.792 -3.801 -7.396 1.00 0.29 C ATOM 240 CG PHE A 18 2.279 -3.693 -7.709 1.00 0.29 C ATOM 241 CD1 PHE A 18 2.741 -3.580 -9.036 1.00 2.22 C ATOM 242 CD2 PHE A 18 3.212 -3.824 -6.661 1.00 1.98 C ATOM 243 CE1 PHE A 18 4.121 -3.604 -9.308 1.00 2.23 C ATOM 244 CE2 PHE A 18 4.590 -3.831 -6.932 1.00 2.02 C ATOM 245 CZ PHE A 18 5.043 -3.760 -8.260 1.00 0.56 C ATOM 0 H PHE A 18 0.710 -1.331 -7.647 1.00 0.22 H new ATOM 0 HA PHE A 18 -0.174 -3.548 -9.310 1.00 0.29 H new ATOM 0 HB2 PHE A 18 0.632 -3.428 -6.384 1.00 0.29 H new ATOM 0 HB3 PHE A 18 0.524 -4.857 -7.392 1.00 0.29 H new ATOM 0 HD1 PHE A 18 2.034 -3.475 -9.846 1.00 2.22 H new ATOM 0 HD2 PHE A 18 2.865 -3.920 -5.643 1.00 1.98 H new ATOM 0 HE1 PHE A 18 4.472 -3.502 -10.324 1.00 2.23 H new ATOM 0 HE2 PHE A 18 5.300 -3.891 -6.121 1.00 2.02 H new ATOM 0 HZ PHE A 18 6.099 -3.825 -8.475 1.00 0.56 H new ATOM 255 N CYS A 19 -1.857 -2.418 -6.664 1.00 0.26 N ATOM 256 CA CYS A 19 -3.196 -2.418 -6.080 1.00 0.28 C ATOM 257 C CYS A 19 -4.174 -1.704 -7.007 1.00 0.29 C ATOM 258 O CYS A 19 -3.802 -0.795 -7.747 1.00 0.29 O ATOM 259 CB CYS A 19 -3.225 -1.783 -4.690 1.00 0.27 C ATOM 260 SG CYS A 19 -2.521 -2.757 -3.341 1.00 0.28 S ATOM 0 H CYS A 19 -1.173 -1.844 -6.171 1.00 0.26 H new ATOM 0 HA CYS A 19 -3.498 -3.459 -5.964 1.00 0.28 H new ATOM 0 HB2 CYS A 19 -2.693 -0.833 -4.738 1.00 0.27 H new ATOM 0 HB3 CYS A 19 -4.261 -1.555 -4.441 1.00 0.27 H new ATOM 265 N SER A 20 -5.439 -2.126 -6.960 1.00 0.34 N ATOM 266 CA SER A 20 -6.508 -1.513 -7.732 1.00 0.39 C ATOM 267 C SER A 20 -6.819 -0.137 -7.132 1.00 0.44 C ATOM 268 O SER A 20 -6.406 0.142 -6.007 1.00 0.49 O ATOM 269 CB SER A 20 -7.727 -2.449 -7.676 1.00 0.50 C ATOM 270 OG SER A 20 -8.481 -2.209 -6.499 1.00 2.41 O ATOM 0 H SER A 20 -5.747 -2.907 -6.381 1.00 0.34 H new ATOM 0 HA SER A 20 -6.225 -1.369 -8.775 1.00 0.39 H new ATOM 0 HB2 SER A 20 -8.353 -2.294 -8.555 1.00 0.50 H new ATOM 0 HB3 SER A 20 -7.397 -3.488 -7.699 1.00 0.50 H new ATOM 0 HG SER A 20 -9.254 -2.811 -6.478 1.00 2.41 H new ATOM 276 N PRO A 21 -7.594 0.723 -7.811 1.00 0.45 N ATOM 277 CA PRO A 21 -8.047 1.963 -7.206 1.00 0.40 C ATOM 278 C PRO A 21 -8.878 1.757 -5.932 1.00 0.38 C ATOM 279 O PRO A 21 -8.981 2.692 -5.140 1.00 0.42 O ATOM 280 CB PRO A 21 -8.839 2.700 -8.284 1.00 0.45 C ATOM 281 CG PRO A 21 -9.174 1.640 -9.331 1.00 0.53 C ATOM 282 CD PRO A 21 -8.056 0.608 -9.184 1.00 0.51 C ATOM 0 HA PRO A 21 -7.188 2.544 -6.870 1.00 0.40 H new ATOM 0 HB2 PRO A 21 -9.744 3.146 -7.872 1.00 0.45 H new ATOM 0 HB3 PRO A 21 -8.253 3.511 -8.718 1.00 0.45 H new ATOM 0 HG2 PRO A 21 -10.153 1.196 -9.150 1.00 0.53 H new ATOM 0 HG3 PRO A 21 -9.196 2.064 -10.335 1.00 0.53 H new ATOM 0 HD2 PRO A 21 -8.422 -0.398 -9.391 1.00 0.51 H new ATOM 0 HD3 PRO A 21 -7.247 0.804 -9.887 1.00 0.51 H new ATOM 290 N GLU A 22 -9.472 0.573 -5.737 1.00 0.42 N ATOM 291 CA GLU A 22 -10.288 0.304 -4.552 1.00 0.48 C ATOM 292 C GLU A 22 -9.356 0.034 -3.379 1.00 0.44 C ATOM 293 O GLU A 22 -9.524 0.595 -2.298 1.00 0.48 O ATOM 294 CB GLU A 22 -11.250 -0.884 -4.756 1.00 0.59 C ATOM 295 CG GLU A 22 -12.729 -0.463 -4.804 1.00 0.72 C ATOM 296 CD GLU A 22 -13.236 0.206 -3.536 1.00 1.77 C ATOM 297 OE1 GLU A 22 -13.165 -0.459 -2.482 1.00 3.19 O ATOM 298 OE2 GLU A 22 -13.696 1.362 -3.655 1.00 2.73 O ATOM 0 H GLU A 22 -9.401 -0.211 -6.385 1.00 0.42 H new ATOM 0 HA GLU A 22 -10.911 1.176 -4.356 1.00 0.48 H new ATOM 0 HB2 GLU A 22 -10.994 -1.396 -5.684 1.00 0.59 H new ATOM 0 HB3 GLU A 22 -11.109 -1.601 -3.947 1.00 0.59 H new ATOM 0 HG2 GLU A 22 -12.872 0.219 -5.642 1.00 0.72 H new ATOM 0 HG3 GLU A 22 -13.338 -1.345 -5.003 1.00 0.72 H new ATOM 305 N ASP A 23 -8.356 -0.823 -3.602 1.00 0.39 N ATOM 306 CA ASP A 23 -7.416 -1.155 -2.544 1.00 0.38 C ATOM 307 C ASP A 23 -6.451 -0.001 -2.315 1.00 0.33 C ATOM 308 O ASP A 23 -5.976 0.166 -1.203 1.00 0.36 O ATOM 309 CB ASP A 23 -6.679 -2.471 -2.824 1.00 0.35 C ATOM 310 CG ASP A 23 -7.404 -3.649 -2.191 1.00 0.47 C ATOM 311 OD1 ASP A 23 -7.366 -3.736 -0.946 1.00 1.58 O ATOM 312 OD2 ASP A 23 -7.984 -4.434 -2.972 1.00 2.08 O ATOM 0 H ASP A 23 -8.183 -1.290 -4.492 1.00 0.39 H new ATOM 0 HA ASP A 23 -7.982 -1.311 -1.625 1.00 0.38 H new ATOM 0 HB2 ASP A 23 -6.599 -2.625 -3.900 1.00 0.35 H new ATOM 0 HB3 ASP A 23 -5.663 -2.413 -2.434 1.00 0.35 H new ATOM 317 N LYS A 24 -6.169 0.812 -3.338 1.00 0.28 N ATOM 318 CA LYS A 24 -5.293 1.978 -3.280 1.00 0.26 C ATOM 319 C LYS A 24 -5.292 2.700 -1.919 1.00 0.24 C ATOM 320 O LYS A 24 -4.243 2.728 -1.283 1.00 0.25 O ATOM 321 CB LYS A 24 -5.593 2.904 -4.471 1.00 0.33 C ATOM 322 CG LYS A 24 -4.888 4.265 -4.403 1.00 0.47 C ATOM 323 CD LYS A 24 -5.319 5.210 -5.538 1.00 0.49 C ATOM 324 CE LYS A 24 -6.839 5.482 -5.558 1.00 2.10 C ATOM 325 NZ LYS A 24 -7.169 6.903 -5.793 1.00 2.28 N ATOM 0 H LYS A 24 -6.564 0.666 -4.267 1.00 0.28 H new ATOM 0 HA LYS A 24 -4.265 1.626 -3.370 1.00 0.26 H new ATOM 0 HB2 LYS A 24 -5.298 2.400 -5.392 1.00 0.33 H new ATOM 0 HB3 LYS A 24 -6.669 3.067 -4.528 1.00 0.33 H new ATOM 0 HG2 LYS A 24 -5.103 4.734 -3.443 1.00 0.47 H new ATOM 0 HG3 LYS A 24 -3.809 4.114 -4.450 1.00 0.47 H new ATOM 0 HD2 LYS A 24 -4.788 6.157 -5.435 1.00 0.49 H new ATOM 0 HD3 LYS A 24 -5.021 4.779 -6.494 1.00 0.49 H new ATOM 0 HE2 LYS A 24 -7.301 4.874 -6.336 1.00 2.10 H new ATOM 0 HE3 LYS A 24 -7.271 5.167 -4.608 1.00 2.10 H new ATOM 0 HZ1 LYS A 24 -8.202 7.024 -5.796 1.00 2.28 H new ATOM 0 HZ2 LYS A 24 -6.754 7.485 -5.038 1.00 2.28 H new ATOM 0 HZ3 LYS A 24 -6.783 7.202 -6.711 1.00 2.28 H new ATOM 339 N PRO A 25 -6.390 3.312 -1.439 1.00 0.27 N ATOM 340 CA PRO A 25 -6.397 3.973 -0.141 1.00 0.34 C ATOM 341 C PRO A 25 -6.121 2.967 0.977 1.00 0.38 C ATOM 342 O PRO A 25 -5.317 3.230 1.866 1.00 0.44 O ATOM 343 CB PRO A 25 -7.780 4.606 0.001 1.00 0.41 C ATOM 344 CG PRO A 25 -8.668 3.768 -0.915 1.00 0.37 C ATOM 345 CD PRO A 25 -7.713 3.352 -2.031 1.00 0.31 C ATOM 0 HA PRO A 25 -5.616 4.730 -0.068 1.00 0.34 H new ATOM 0 HB2 PRO A 25 -8.129 4.574 1.033 1.00 0.41 H new ATOM 0 HB3 PRO A 25 -7.772 5.653 -0.301 1.00 0.41 H new ATOM 0 HG2 PRO A 25 -9.083 2.904 -0.395 1.00 0.37 H new ATOM 0 HG3 PRO A 25 -9.510 4.344 -1.298 1.00 0.37 H new ATOM 0 HD2 PRO A 25 -7.988 2.378 -2.435 1.00 0.31 H new ATOM 0 HD3 PRO A 25 -7.748 4.062 -2.858 1.00 0.31 H new ATOM 353 N GLY A 26 -6.773 1.807 0.917 1.00 0.38 N ATOM 354 CA GLY A 26 -6.544 0.708 1.848 1.00 0.46 C ATOM 355 C GLY A 26 -5.059 0.354 1.985 1.00 0.49 C ATOM 356 O GLY A 26 -4.598 0.018 3.070 1.00 0.55 O ATOM 0 H GLY A 26 -7.482 1.604 0.213 1.00 0.38 H new ATOM 0 HA2 GLY A 26 -6.942 0.976 2.827 1.00 0.46 H new ATOM 0 HA3 GLY A 26 -7.094 -0.170 1.510 1.00 0.46 H new ATOM 360 N CYS A 27 -4.312 0.412 0.883 1.00 0.42 N ATOM 361 CA CYS A 27 -2.908 0.052 0.810 1.00 0.39 C ATOM 362 C CYS A 27 -2.061 1.258 1.176 1.00 0.38 C ATOM 363 O CYS A 27 -1.406 1.272 2.207 1.00 0.43 O ATOM 364 CB CYS A 27 -2.591 -0.454 -0.600 1.00 0.36 C ATOM 365 SG CYS A 27 -0.918 -1.107 -0.847 1.00 0.36 S ATOM 0 H CYS A 27 -4.688 0.723 -0.013 1.00 0.42 H new ATOM 0 HA CYS A 27 -2.681 -0.747 1.516 1.00 0.39 H new ATOM 0 HB2 CYS A 27 -3.307 -1.236 -0.854 1.00 0.36 H new ATOM 0 HB3 CYS A 27 -2.749 0.364 -1.303 1.00 0.36 H new ATOM 370 N LEU A 28 -2.079 2.288 0.331 1.00 0.33 N ATOM 371 CA LEU A 28 -1.234 3.463 0.472 1.00 0.32 C ATOM 372 C LEU A 28 -1.621 4.217 1.707 1.00 0.34 C ATOM 373 O LEU A 28 -0.767 4.528 2.513 1.00 0.40 O ATOM 374 CB LEU A 28 -1.275 4.351 -0.770 1.00 0.28 C ATOM 375 CG LEU A 28 -1.189 5.881 -0.573 1.00 0.29 C ATOM 376 CD1 LEU A 28 -0.019 6.452 -1.372 1.00 0.34 C ATOM 377 CD2 LEU A 28 -2.505 6.519 -1.015 1.00 0.29 C ATOM 0 H LEU A 28 -2.693 2.326 -0.483 1.00 0.33 H new ATOM 0 HA LEU A 28 -0.200 3.133 0.574 1.00 0.32 H new ATOM 0 HB2 LEU A 28 -0.454 4.052 -1.421 1.00 0.28 H new ATOM 0 HB3 LEU A 28 -2.200 4.135 -1.304 1.00 0.28 H new ATOM 0 HG LEU A 28 -1.020 6.104 0.480 1.00 0.29 H new ATOM 0 HD11 LEU A 28 0.030 7.531 -1.224 1.00 0.34 H new ATOM 0 HD12 LEU A 28 0.911 5.996 -1.032 1.00 0.34 H new ATOM 0 HD13 LEU A 28 -0.162 6.237 -2.431 1.00 0.34 H new ATOM 0 HD21 LEU A 28 -2.450 7.599 -0.878 1.00 0.29 H new ATOM 0 HD22 LEU A 28 -2.683 6.295 -2.067 1.00 0.29 H new ATOM 0 HD23 LEU A 28 -3.323 6.119 -0.416 1.00 0.29 H new ATOM 389 N GLY A 29 -2.892 4.555 1.836 1.00 0.31 N ATOM 390 CA GLY A 29 -3.377 5.252 3.021 1.00 0.37 C ATOM 391 C GLY A 29 -2.927 4.536 4.298 1.00 0.44 C ATOM 392 O GLY A 29 -2.553 5.190 5.270 1.00 0.52 O ATOM 0 H GLY A 29 -3.609 4.360 1.137 1.00 0.31 H new ATOM 0 HA2 GLY A 29 -3.005 6.276 3.023 1.00 0.37 H new ATOM 0 HA3 GLY A 29 -4.465 5.308 2.995 1.00 0.37 H new ATOM 396 N MET A 30 -2.913 3.197 4.291 1.00 0.45 N ATOM 397 CA MET A 30 -2.383 2.441 5.420 1.00 0.53 C ATOM 398 C MET A 30 -0.860 2.598 5.505 1.00 0.53 C ATOM 399 O MET A 30 -0.340 2.961 6.551 1.00 0.58 O ATOM 400 CB MET A 30 -2.826 0.976 5.341 1.00 0.59 C ATOM 401 CG MET A 30 -2.531 0.206 6.635 1.00 1.88 C ATOM 402 SD MET A 30 -3.057 -1.529 6.644 1.00 3.19 S ATOM 403 CE MET A 30 -1.766 -2.272 5.626 1.00 5.17 C ATOM 0 H MET A 30 -3.260 2.624 3.522 1.00 0.45 H new ATOM 0 HA MET A 30 -2.793 2.844 6.346 1.00 0.53 H new ATOM 0 HB2 MET A 30 -3.895 0.933 5.131 1.00 0.59 H new ATOM 0 HB3 MET A 30 -2.318 0.490 4.508 1.00 0.59 H new ATOM 0 HG2 MET A 30 -1.458 0.244 6.824 1.00 1.88 H new ATOM 0 HG3 MET A 30 -3.019 0.720 7.463 1.00 1.88 H new ATOM 0 HE1 MET A 30 -2.012 -3.316 5.431 1.00 5.17 H new ATOM 0 HE2 MET A 30 -1.693 -1.734 4.681 1.00 5.17 H new ATOM 0 HE3 MET A 30 -0.812 -2.216 6.150 1.00 5.17 H new ATOM 413 N VAL A 31 -0.128 2.341 4.423 1.00 0.49 N ATOM 414 CA VAL A 31 1.327 2.435 4.388 1.00 0.54 C ATOM 415 C VAL A 31 1.807 3.816 4.858 1.00 0.54 C ATOM 416 O VAL A 31 2.719 3.912 5.672 1.00 0.62 O ATOM 417 CB VAL A 31 1.827 2.069 2.978 1.00 0.51 C ATOM 418 CG1 VAL A 31 3.304 2.410 2.788 1.00 0.63 C ATOM 419 CG2 VAL A 31 1.668 0.559 2.761 1.00 0.61 C ATOM 0 H VAL A 31 -0.537 2.057 3.533 1.00 0.49 H new ATOM 0 HA VAL A 31 1.758 1.720 5.089 1.00 0.54 H new ATOM 0 HB VAL A 31 1.236 2.644 2.265 1.00 0.51 H new ATOM 0 HG11 VAL A 31 3.614 2.135 1.780 1.00 0.63 H new ATOM 0 HG12 VAL A 31 3.452 3.480 2.934 1.00 0.63 H new ATOM 0 HG13 VAL A 31 3.901 1.859 3.514 1.00 0.63 H new ATOM 0 HG21 VAL A 31 2.021 0.296 1.764 1.00 0.61 H new ATOM 0 HG22 VAL A 31 2.253 0.021 3.507 1.00 0.61 H new ATOM 0 HG23 VAL A 31 0.617 0.286 2.858 1.00 0.61 H new ATOM 429 N TRP A 32 1.182 4.886 4.364 1.00 0.50 N ATOM 430 CA TRP A 32 1.475 6.269 4.711 1.00 0.52 C ATOM 431 C TRP A 32 1.277 6.516 6.205 1.00 0.53 C ATOM 432 O TRP A 32 1.809 7.495 6.722 1.00 0.55 O ATOM 433 CB TRP A 32 0.592 7.221 3.878 1.00 0.49 C ATOM 434 CG TRP A 32 1.138 7.727 2.571 1.00 0.50 C ATOM 435 CD1 TRP A 32 2.132 7.165 1.842 1.00 0.53 C ATOM 436 CD2 TRP A 32 0.621 8.816 1.745 1.00 0.49 C ATOM 437 NE1 TRP A 32 2.343 7.902 0.694 1.00 0.53 N ATOM 438 CE2 TRP A 32 1.423 8.920 0.570 1.00 0.51 C ATOM 439 CE3 TRP A 32 -0.472 9.704 1.850 1.00 0.50 C ATOM 440 CZ2 TRP A 32 1.181 9.877 -0.427 1.00 0.53 C ATOM 441 CZ3 TRP A 32 -0.747 10.646 0.840 1.00 0.52 C ATOM 442 CH2 TRP A 32 0.086 10.744 -0.290 1.00 0.54 C ATOM 0 H TRP A 32 0.427 4.804 3.683 1.00 0.50 H new ATOM 0 HA TRP A 32 2.521 6.467 4.479 1.00 0.52 H new ATOM 0 HB2 TRP A 32 -0.348 6.710 3.672 1.00 0.49 H new ATOM 0 HB3 TRP A 32 0.355 8.085 4.498 1.00 0.49 H new ATOM 0 HD1 TRP A 32 2.677 6.274 2.118 1.00 0.53 H new ATOM 0 HE1 TRP A 32 3.087 7.716 0.022 1.00 0.53 H new ATOM 0 HE3 TRP A 32 -1.109 9.660 2.721 1.00 0.50 H new ATOM 0 HZ2 TRP A 32 1.829 9.946 -1.288 1.00 0.53 H new ATOM 0 HZ3 TRP A 32 -1.603 11.298 0.933 1.00 0.52 H new ATOM 0 HH2 TRP A 32 -0.117 11.484 -1.050 1.00 0.54 H new ATOM 453 N ASN A 33 0.517 5.668 6.904 1.00 0.55 N ATOM 454 CA ASN A 33 0.380 5.785 8.342 1.00 0.57 C ATOM 455 C ASN A 33 1.723 5.445 9.011 1.00 0.44 C ATOM 456 O ASN A 33 2.141 4.282 8.978 1.00 0.48 O ATOM 457 CB ASN A 33 -0.734 4.857 8.838 1.00 0.74 C ATOM 458 CG ASN A 33 -0.969 4.993 10.331 1.00 0.80 C ATOM 459 OD1 ASN A 33 -0.260 5.731 11.008 1.00 1.00 O ATOM 460 ND2 ASN A 33 -1.933 4.245 10.852 1.00 1.54 N ATOM 0 H ASN A 33 -0.008 4.898 6.490 1.00 0.55 H new ATOM 0 HA ASN A 33 0.109 6.807 8.605 1.00 0.57 H new ATOM 0 HB2 ASN A 33 -1.657 5.082 8.304 1.00 0.74 H new ATOM 0 HB3 ASN A 33 -0.475 3.824 8.605 1.00 0.74 H new ATOM 0 HD21 ASN A 33 -2.110 4.268 11.856 1.00 1.54 H new ATOM 0 HD22 ASN A 33 -2.497 3.647 10.248 1.00 1.54 H new