USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 1 CYS N :NH3+ 156:sc= 0.146 (180deg=0.0351) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -161:sc= -0.0859 (180deg=-0.54) USER MOD Single : A 7 SER OG : rot 180:sc= 0.00221 USER MOD Single : A 12 MET CE :methyl -175:sc= -0.658 (180deg=-0.752) USER MOD Single : A 13 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 16 HIS : no HD1:sc=-0.00695 X(o=-0.0069,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 165:sc= 1.18 (180deg=0.833) USER MOD Single : A 23 ASN :FLIP amide:sc= -1.82! C(o=-2.8!,f=-1.8!) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0482 F(o=-1,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.277 3.222 -6.171 1.00 2.47 N ATOM 2 CA CYS A 1 3.110 3.134 -4.955 1.00 1.93 C ATOM 3 C CYS A 1 4.567 3.437 -5.284 1.00 1.58 C ATOM 4 O CYS A 1 5.210 2.702 -6.034 1.00 1.55 O ATOM 5 CB CYS A 1 2.990 1.742 -4.335 1.00 1.88 C ATOM 6 SG CYS A 1 1.288 1.289 -3.859 1.00 1.92 S ATOM 0 H1 CYS A 1 1.420 2.646 -6.047 1.00 2.47 H new ATOM 0 H2 CYS A 1 2.007 4.213 -6.336 1.00 2.47 H new ATOM 0 H3 CYS A 1 2.816 2.869 -6.987 1.00 2.47 H new ATOM 0 HA CYS A 1 2.755 3.873 -4.237 1.00 1.93 H new ATOM 0 HB2 CYS A 1 3.367 1.005 -5.045 1.00 1.88 H new ATOM 0 HB3 CYS A 1 3.629 1.691 -3.453 1.00 1.88 H new ATOM 13 N SER A 2 5.081 4.529 -4.734 1.00 1.47 N ATOM 14 CA SER A 2 6.467 4.920 -4.952 1.00 1.23 C ATOM 15 C SER A 2 7.349 4.382 -3.829 1.00 0.96 C ATOM 16 O SER A 2 7.312 4.879 -2.705 1.00 1.05 O ATOM 17 CB SER A 2 6.590 6.444 -5.018 1.00 1.47 C ATOM 18 OG SER A 2 5.740 6.991 -6.015 1.00 1.60 O ATOM 0 H SER A 2 4.556 5.162 -4.131 1.00 1.47 H new ATOM 0 HA SER A 2 6.797 4.498 -5.901 1.00 1.23 H new ATOM 0 HB2 SER A 2 6.338 6.873 -4.048 1.00 1.47 H new ATOM 0 HB3 SER A 2 7.624 6.718 -5.229 1.00 1.47 H new ATOM 0 HG SER A 2 5.840 7.966 -6.031 1.00 1.60 H new ATOM 24 N CYS A 3 8.128 3.356 -4.132 1.00 0.70 N ATOM 25 CA CYS A 3 8.987 2.739 -3.139 1.00 0.48 C ATOM 26 C CYS A 3 10.404 3.287 -3.267 1.00 0.65 C ATOM 27 O CYS A 3 11.232 2.727 -3.985 1.00 0.87 O ATOM 28 CB CYS A 3 8.987 1.221 -3.325 1.00 0.61 C ATOM 29 SG CYS A 3 7.455 0.566 -4.075 1.00 0.95 S ATOM 0 H CYS A 3 8.182 2.934 -5.059 1.00 0.70 H new ATOM 0 HA CYS A 3 8.610 2.972 -2.143 1.00 0.48 H new ATOM 0 HB2 CYS A 3 9.834 0.942 -3.951 1.00 0.61 H new ATOM 0 HB3 CYS A 3 9.137 0.746 -2.355 1.00 0.61 H new ATOM 34 N THR A 4 10.669 4.400 -2.596 1.00 0.95 N ATOM 35 CA THR A 4 11.973 5.046 -2.667 1.00 1.37 C ATOM 36 C THR A 4 13.029 4.221 -1.939 1.00 1.34 C ATOM 37 O THR A 4 13.168 4.316 -0.716 1.00 1.80 O ATOM 38 CB THR A 4 11.911 6.456 -2.073 1.00 1.87 C ATOM 39 OG1 THR A 4 10.801 7.166 -2.640 1.00 2.23 O ATOM 40 CG2 THR A 4 13.195 7.226 -2.342 1.00 1.90 C ATOM 0 H THR A 4 9.996 4.875 -1.995 1.00 0.95 H new ATOM 0 HA THR A 4 12.252 5.119 -3.718 1.00 1.37 H new ATOM 0 HB THR A 4 11.786 6.366 -0.994 1.00 1.87 H new ATOM 0 HG1 THR A 4 10.760 8.068 -2.259 1.00 2.23 H new ATOM 0 HG21 THR A 4 13.119 8.223 -1.908 1.00 1.90 H new ATOM 0 HG22 THR A 4 14.037 6.698 -1.894 1.00 1.90 H new ATOM 0 HG23 THR A 4 13.350 7.310 -3.418 1.00 1.90 H new ATOM 48 N ASP A 5 13.747 3.401 -2.710 1.00 1.13 N ATOM 49 CA ASP A 5 14.746 2.470 -2.182 1.00 1.23 C ATOM 50 C ASP A 5 14.156 1.693 -1.009 1.00 1.01 C ATOM 51 O ASP A 5 14.720 1.631 0.084 1.00 1.21 O ATOM 52 CB ASP A 5 16.028 3.205 -1.771 1.00 1.49 C ATOM 53 CG ASP A 5 17.201 2.258 -1.616 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.554 1.583 -2.606 1.00 2.82 O ATOM 55 OD2 ASP A 5 17.789 2.200 -0.511 1.00 2.06 O ATOM 0 H ASP A 5 13.651 3.364 -3.725 1.00 1.13 H new ATOM 0 HA ASP A 5 15.017 1.766 -2.968 1.00 1.23 H new ATOM 0 HB2 ASP A 5 16.268 3.960 -2.519 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.859 3.730 -0.831 1.00 1.49 H new ATOM 60 N MET A 6 13.000 1.104 -1.260 1.00 0.76 N ATOM 61 CA MET A 6 12.214 0.462 -0.223 1.00 0.60 C ATOM 62 C MET A 6 11.968 -1.000 -0.570 1.00 0.63 C ATOM 63 O MET A 6 11.892 -1.354 -1.745 1.00 0.75 O ATOM 64 CB MET A 6 10.884 1.206 -0.073 1.00 0.50 C ATOM 65 CG MET A 6 9.889 0.533 0.854 1.00 0.42 C ATOM 66 SD MET A 6 8.359 1.466 1.028 1.00 1.06 S ATOM 67 CE MET A 6 8.942 2.947 1.850 1.00 0.98 C ATOM 0 H MET A 6 12.580 1.058 -2.189 1.00 0.76 H new ATOM 0 HA MET A 6 12.759 0.498 0.720 1.00 0.60 H new ATOM 0 HB2 MET A 6 11.084 2.211 0.297 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.429 1.314 -1.058 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.661 -0.463 0.474 1.00 0.42 H new ATOM 0 HG3 MET A 6 10.344 0.403 1.836 1.00 0.42 H new ATOM 0 HE1 MET A 6 8.101 3.457 2.321 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.675 2.677 2.611 1.00 0.98 H new ATOM 0 HE3 MET A 6 9.405 3.610 1.119 1.00 0.98 H new ATOM 77 N SER A 7 11.862 -1.842 0.448 1.00 0.69 N ATOM 78 CA SER A 7 11.552 -3.230 0.263 1.00 0.85 C ATOM 79 C SER A 7 10.187 -3.348 -0.382 1.00 0.85 C ATOM 80 O SER A 7 9.236 -2.677 0.017 1.00 1.44 O ATOM 81 CB SER A 7 11.585 -3.946 1.609 1.00 1.10 C ATOM 82 OG SER A 7 12.749 -3.583 2.332 1.00 1.67 O ATOM 0 H SER A 7 11.991 -1.570 1.422 1.00 0.69 H new ATOM 0 HA SER A 7 12.290 -3.698 -0.389 1.00 0.85 H new ATOM 0 HB2 SER A 7 10.696 -3.691 2.186 1.00 1.10 H new ATOM 0 HB3 SER A 7 11.566 -5.025 1.455 1.00 1.10 H new ATOM 0 HG SER A 7 12.757 -4.048 3.194 1.00 1.67 H new ATOM 88 N ASP A 8 10.119 -4.175 -1.387 1.00 0.60 N ATOM 89 CA ASP A 8 8.902 -4.342 -2.187 1.00 0.55 C ATOM 90 C ASP A 8 7.702 -4.719 -1.310 1.00 0.60 C ATOM 91 O ASP A 8 6.593 -4.225 -1.517 1.00 0.62 O ATOM 92 CB ASP A 8 9.114 -5.388 -3.292 1.00 0.76 C ATOM 93 CG ASP A 8 9.047 -6.820 -2.798 1.00 1.29 C ATOM 94 OD1 ASP A 8 9.905 -7.222 -1.989 1.00 1.94 O ATOM 95 OD2 ASP A 8 8.137 -7.558 -3.236 1.00 1.84 O ATOM 0 H ASP A 8 10.898 -4.761 -1.688 1.00 0.60 H new ATOM 0 HA ASP A 8 8.683 -3.383 -2.657 1.00 0.55 H new ATOM 0 HB2 ASP A 8 8.359 -5.244 -4.065 1.00 0.76 H new ATOM 0 HB3 ASP A 8 10.085 -5.219 -3.758 1.00 0.76 H new ATOM 100 N LEU A 9 7.934 -5.563 -0.311 1.00 0.76 N ATOM 101 CA LEU A 9 6.886 -5.950 0.627 1.00 0.92 C ATOM 102 C LEU A 9 6.551 -4.781 1.551 1.00 0.88 C ATOM 103 O LEU A 9 5.386 -4.535 1.867 1.00 0.95 O ATOM 104 CB LEU A 9 7.321 -7.169 1.444 1.00 1.14 C ATOM 105 CG LEU A 9 6.268 -7.723 2.402 1.00 1.35 C ATOM 106 CD1 LEU A 9 5.057 -8.227 1.638 1.00 1.44 C ATOM 107 CD2 LEU A 9 6.862 -8.832 3.249 1.00 1.55 C ATOM 0 H LEU A 9 8.841 -5.993 -0.129 1.00 0.76 H new ATOM 0 HA LEU A 9 5.993 -6.217 0.062 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.614 -7.961 0.755 1.00 1.14 H new ATOM 0 HB3 LEU A 9 8.207 -6.902 2.020 1.00 1.14 H new ATOM 0 HG LEU A 9 5.942 -6.917 3.060 1.00 1.35 H new ATOM 0 HD11 LEU A 9 4.320 -8.617 2.340 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.618 -7.407 1.070 1.00 1.44 H new ATOM 0 HD13 LEU A 9 5.362 -9.020 0.955 1.00 1.44 H new ATOM 0 HD21 LEU A 9 6.102 -9.219 3.928 1.00 1.55 H new ATOM 0 HD22 LEU A 9 7.213 -9.636 2.602 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.699 -8.440 3.827 1.00 1.55 H new ATOM 119 N GLU A 10 7.585 -4.051 1.954 1.00 0.80 N ATOM 120 CA GLU A 10 7.420 -2.874 2.802 1.00 0.76 C ATOM 121 C GLU A 10 6.570 -1.828 2.079 1.00 0.66 C ATOM 122 O GLU A 10 5.697 -1.190 2.672 1.00 0.73 O ATOM 123 CB GLU A 10 8.793 -2.283 3.147 1.00 0.75 C ATOM 124 CG GLU A 10 8.766 -1.222 4.238 1.00 0.98 C ATOM 125 CD GLU A 10 10.144 -0.660 4.536 1.00 1.70 C ATOM 126 OE1 GLU A 10 10.925 -1.330 5.241 1.00 1.71 O ATOM 127 OE2 GLU A 10 10.452 0.458 4.067 1.00 2.65 O ATOM 0 H GLU A 10 8.553 -4.255 1.706 1.00 0.80 H new ATOM 0 HA GLU A 10 6.917 -3.167 3.724 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.454 -3.091 3.460 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.225 -1.848 2.245 1.00 0.75 H new ATOM 0 HG2 GLU A 10 8.104 -0.411 3.935 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.348 -1.652 5.148 1.00 0.98 H new ATOM 134 N CYS A 11 6.827 -1.691 0.786 1.00 0.55 N ATOM 135 CA CYS A 11 6.122 -0.737 -0.057 1.00 0.51 C ATOM 136 C CYS A 11 4.636 -1.072 -0.130 1.00 0.68 C ATOM 137 O CYS A 11 3.780 -0.199 0.014 1.00 0.77 O ATOM 138 CB CYS A 11 6.736 -0.740 -1.458 1.00 0.44 C ATOM 139 SG CYS A 11 6.115 0.571 -2.553 1.00 0.55 S ATOM 0 H CYS A 11 7.531 -2.239 0.292 1.00 0.55 H new ATOM 0 HA CYS A 11 6.222 0.257 0.379 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.818 -0.639 -1.368 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.544 -1.707 -1.924 1.00 0.44 H new ATOM 144 N MET A 12 4.329 -2.348 -0.327 1.00 0.78 N ATOM 145 CA MET A 12 2.945 -2.792 -0.404 1.00 0.98 C ATOM 146 C MET A 12 2.255 -2.636 0.942 1.00 1.07 C ATOM 147 O MET A 12 1.041 -2.506 1.008 1.00 1.23 O ATOM 148 CB MET A 12 2.864 -4.242 -0.888 1.00 1.11 C ATOM 149 CG MET A 12 3.364 -4.435 -2.311 1.00 1.09 C ATOM 150 SD MET A 12 3.068 -6.099 -2.939 1.00 1.28 S ATOM 151 CE MET A 12 4.117 -7.066 -1.854 1.00 1.27 C ATOM 0 H MET A 12 5.019 -3.091 -0.436 1.00 0.78 H new ATOM 0 HA MET A 12 2.427 -2.163 -1.129 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.447 -4.874 -0.218 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.830 -4.580 -0.826 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.874 -3.713 -2.964 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.433 -4.223 -2.347 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.110 -8.108 -2.175 1.00 1.27 H new ATOM 0 HE2 MET A 12 5.136 -6.680 -1.894 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.744 -6.999 -0.832 1.00 1.27 H new ATOM 161 N ASN A 13 3.031 -2.622 2.012 1.00 0.99 N ATOM 162 CA ASN A 13 2.474 -2.412 3.336 1.00 1.06 C ATOM 163 C ASN A 13 2.133 -0.945 3.563 1.00 1.03 C ATOM 164 O ASN A 13 0.990 -0.611 3.861 1.00 1.18 O ATOM 165 CB ASN A 13 3.435 -2.907 4.416 1.00 1.05 C ATOM 166 CG ASN A 13 3.193 -4.360 4.785 1.00 1.18 C ATOM 167 OD1 ASN A 13 2.424 -4.656 5.699 1.00 1.35 O ATOM 168 ND2 ASN A 13 3.831 -5.276 4.075 1.00 1.27 N ATOM 0 H ASN A 13 4.042 -2.753 1.990 1.00 0.99 H new ATOM 0 HA ASN A 13 1.552 -2.990 3.402 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.461 -2.790 4.067 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.328 -2.286 5.306 1.00 1.05 H new ATOM 0 HD21 ASN A 13 3.693 -6.266 4.278 1.00 1.27 H new ATOM 0 HD22 ASN A 13 4.461 -4.992 3.325 1.00 1.27 H new ATOM 175 N PHE A 14 3.114 -0.065 3.390 1.00 0.87 N ATOM 176 CA PHE A 14 2.928 1.348 3.708 1.00 0.88 C ATOM 177 C PHE A 14 1.986 2.031 2.712 1.00 0.96 C ATOM 178 O PHE A 14 1.239 2.932 3.081 1.00 1.07 O ATOM 179 CB PHE A 14 4.284 2.080 3.766 1.00 0.76 C ATOM 180 CG PHE A 14 4.617 2.909 2.547 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.134 2.310 1.406 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.426 4.281 2.546 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.443 3.063 0.288 1.00 0.93 C ATOM 184 CE2 PHE A 14 4.734 5.039 1.430 1.00 0.92 C ATOM 185 CZ PHE A 14 5.210 4.440 0.300 1.00 0.94 C ATOM 0 H PHE A 14 4.040 -0.302 3.034 1.00 0.87 H new ATOM 0 HA PHE A 14 2.464 1.404 4.693 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.292 2.730 4.641 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.072 1.341 3.910 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.297 1.242 1.391 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.032 4.765 3.427 1.00 0.82 H new ATOM 0 HE1 PHE A 14 5.861 2.590 -0.588 1.00 0.93 H new ATOM 0 HE2 PHE A 14 4.597 6.110 1.453 1.00 0.92 H new ATOM 0 HZ PHE A 14 5.406 5.030 -0.583 1.00 0.94 H new ATOM 195 N CYS A 15 2.014 1.599 1.458 1.00 0.97 N ATOM 196 CA CYS A 15 1.218 2.239 0.418 1.00 1.10 C ATOM 197 C CYS A 15 -0.230 1.760 0.444 1.00 1.28 C ATOM 198 O CYS A 15 -1.161 2.563 0.362 1.00 1.46 O ATOM 199 CB CYS A 15 1.834 1.972 -0.955 1.00 1.03 C ATOM 200 SG CYS A 15 0.844 2.582 -2.357 1.00 1.21 S ATOM 0 H CYS A 15 2.577 0.811 1.137 1.00 0.97 H new ATOM 0 HA CYS A 15 1.218 3.312 0.612 1.00 1.10 H new ATOM 0 HB2 CYS A 15 2.820 2.435 -0.994 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.982 0.898 -1.071 1.00 1.03 H new ATOM 205 N HIS A 16 -0.420 0.456 0.594 1.00 1.30 N ATOM 206 CA HIS A 16 -1.750 -0.137 0.476 1.00 1.50 C ATOM 207 C HIS A 16 -2.609 0.137 1.707 1.00 1.52 C ATOM 208 O HIS A 16 -3.822 -0.048 1.669 1.00 1.95 O ATOM 209 CB HIS A 16 -1.656 -1.647 0.239 1.00 1.62 C ATOM 210 CG HIS A 16 -1.210 -2.035 -1.138 1.00 1.96 C ATOM 211 ND1 HIS A 16 -1.502 -3.258 -1.700 1.00 2.72 N ATOM 212 CD2 HIS A 16 -0.468 -1.373 -2.054 1.00 2.07 C ATOM 213 CE1 HIS A 16 -0.959 -3.333 -2.898 1.00 3.13 C ATOM 214 NE2 HIS A 16 -0.325 -2.201 -3.139 1.00 2.81 N ATOM 0 H HIS A 16 0.325 -0.211 0.797 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.229 0.333 -0.383 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.963 -2.073 0.965 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.632 -2.093 0.430 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -0.063 -0.377 -1.951 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -1.022 -4.177 -3.569 1.00 3.13 H new ATOM 0 HE2 HIS A 16 0.188 -1.978 -3.992 1.00 2.81 H new ATOM 223 N LYS A 17 -1.993 0.597 2.791 1.00 1.18 N ATOM 224 CA LYS A 17 -2.732 0.826 4.031 1.00 1.27 C ATOM 225 C LYS A 17 -3.338 2.211 4.073 1.00 0.84 C ATOM 226 O LYS A 17 -4.043 2.564 5.016 1.00 1.14 O ATOM 227 CB LYS A 17 -1.840 0.607 5.260 1.00 2.11 C ATOM 228 CG LYS A 17 -0.689 1.594 5.360 1.00 1.97 C ATOM 229 CD LYS A 17 0.113 1.398 6.636 1.00 2.57 C ATOM 230 CE LYS A 17 1.274 2.379 6.724 1.00 2.79 C ATOM 231 NZ LYS A 17 0.818 3.794 6.756 1.00 2.64 N ATOM 0 H LYS A 17 -0.998 0.817 2.839 1.00 1.18 H new ATOM 0 HA LYS A 17 -3.543 0.098 4.054 1.00 1.27 H new ATOM 0 HB2 LYS A 17 -2.451 0.682 6.160 1.00 2.11 H new ATOM 0 HB3 LYS A 17 -1.438 -0.406 5.231 1.00 2.11 H new ATOM 0 HG2 LYS A 17 -0.034 1.477 4.497 1.00 1.97 H new ATOM 0 HG3 LYS A 17 -1.079 2.611 5.328 1.00 1.97 H new ATOM 0 HD2 LYS A 17 -0.539 1.527 7.500 1.00 2.57 H new ATOM 0 HD3 LYS A 17 0.494 0.378 6.674 1.00 2.57 H new ATOM 0 HE2 LYS A 17 1.858 2.168 7.620 1.00 2.79 H new ATOM 0 HE3 LYS A 17 1.936 2.232 5.870 1.00 2.79 H new ATOM 0 HZ1 LYS A 17 1.601 4.404 7.068 1.00 2.64 H new ATOM 0 HZ2 LYS A 17 0.512 4.082 5.805 1.00 2.64 H new ATOM 0 HZ3 LYS A 17 0.022 3.887 7.418 1.00 2.64 H new ATOM 245 N ASP A 18 -3.086 2.978 3.042 1.00 1.10 N ATOM 246 CA ASP A 18 -3.571 4.345 2.998 1.00 1.96 C ATOM 247 C ASP A 18 -4.137 4.686 1.634 1.00 2.03 C ATOM 248 O ASP A 18 -4.337 5.861 1.320 1.00 2.94 O ATOM 249 CB ASP A 18 -2.456 5.332 3.315 1.00 2.80 C ATOM 250 CG ASP A 18 -1.799 5.114 4.664 1.00 3.11 C ATOM 251 OD1 ASP A 18 -2.437 5.396 5.699 1.00 3.15 O ATOM 252 OD2 ASP A 18 -0.651 4.621 4.700 1.00 3.55 O ATOM 0 H ASP A 18 -2.551 2.686 2.224 1.00 1.10 H new ATOM 0 HA ASP A 18 -4.358 4.423 3.749 1.00 1.96 H new ATOM 0 HB2 ASP A 18 -1.695 5.265 2.538 1.00 2.80 H new ATOM 0 HB3 ASP A 18 -2.860 6.344 3.279 1.00 2.80 H new ATOM 257 N VAL A 19 -4.389 3.673 0.818 1.00 1.43 N ATOM 258 CA VAL A 19 -4.926 3.903 -0.512 1.00 1.88 C ATOM 259 C VAL A 19 -6.336 4.464 -0.426 1.00 2.46 C ATOM 260 O VAL A 19 -7.234 3.856 0.158 1.00 2.76 O ATOM 261 CB VAL A 19 -4.927 2.633 -1.387 1.00 2.19 C ATOM 262 CG1 VAL A 19 -3.517 2.294 -1.826 1.00 2.79 C ATOM 263 CG2 VAL A 19 -5.556 1.464 -0.656 1.00 2.25 C ATOM 0 H VAL A 19 -4.232 2.693 1.052 1.00 1.43 H new ATOM 0 HA VAL A 19 -4.266 4.627 -0.990 1.00 1.88 H new ATOM 0 HB VAL A 19 -5.529 2.833 -2.273 1.00 2.19 H new ATOM 0 HG11 VAL A 19 -3.534 1.395 -2.443 1.00 2.79 H new ATOM 0 HG12 VAL A 19 -3.107 3.123 -2.403 1.00 2.79 H new ATOM 0 HG13 VAL A 19 -2.895 2.120 -0.948 1.00 2.79 H new ATOM 0 HG21 VAL A 19 -5.542 0.583 -1.298 1.00 2.25 H new ATOM 0 HG22 VAL A 19 -4.993 1.258 0.254 1.00 2.25 H new ATOM 0 HG23 VAL A 19 -6.586 1.708 -0.397 1.00 2.25 H new ATOM 273 N ILE A 20 -6.514 5.639 -0.992 1.00 2.97 N ATOM 274 CA ILE A 20 -7.804 6.293 -0.983 1.00 3.74 C ATOM 275 C ILE A 20 -8.645 5.797 -2.154 1.00 4.23 C ATOM 276 O ILE A 20 -9.845 6.060 -2.244 1.00 4.90 O ATOM 277 CB ILE A 20 -7.637 7.825 -1.044 1.00 4.40 C ATOM 278 CG1 ILE A 20 -8.727 8.498 -0.217 1.00 4.89 C ATOM 279 CG2 ILE A 20 -7.655 8.329 -2.481 1.00 5.04 C ATOM 280 CD1 ILE A 20 -8.698 8.075 1.235 1.00 4.52 C ATOM 0 H ILE A 20 -5.778 6.162 -1.466 1.00 2.97 H new ATOM 0 HA ILE A 20 -8.317 6.046 -0.053 1.00 3.74 H new ATOM 0 HB ILE A 20 -6.665 8.082 -0.623 1.00 4.40 H new ATOM 0 HG12 ILE A 20 -8.610 9.580 -0.279 1.00 4.89 H new ATOM 0 HG13 ILE A 20 -9.701 8.258 -0.642 1.00 4.89 H new ATOM 0 HG21 ILE A 20 -7.535 9.412 -2.488 1.00 5.04 H new ATOM 0 HG22 ILE A 20 -6.838 7.870 -3.038 1.00 5.04 H new ATOM 0 HG23 ILE A 20 -8.605 8.066 -2.947 1.00 5.04 H new ATOM 0 HD11 ILE A 20 -9.494 8.584 1.778 1.00 4.52 H new ATOM 0 HD12 ILE A 20 -8.844 6.997 1.303 1.00 4.52 H new ATOM 0 HD13 ILE A 20 -7.735 8.339 1.672 1.00 4.52 H new ATOM 292 N TRP A 21 -7.993 5.057 -3.038 1.00 4.01 N ATOM 293 CA TRP A 21 -8.625 4.521 -4.226 1.00 4.67 C ATOM 294 C TRP A 21 -8.933 3.056 -4.045 1.00 4.79 C ATOM 295 O TRP A 21 -9.020 2.296 -5.005 1.00 5.23 O ATOM 296 CB TRP A 21 -7.724 4.718 -5.436 1.00 4.71 C ATOM 297 CG TRP A 21 -6.268 4.442 -5.178 1.00 3.93 C ATOM 298 CD1 TRP A 21 -5.353 5.286 -4.619 1.00 3.66 C ATOM 299 CD2 TRP A 21 -5.566 3.242 -5.485 1.00 3.59 C ATOM 300 NE1 TRP A 21 -4.122 4.682 -4.571 1.00 3.10 N ATOM 301 CE2 TRP A 21 -4.229 3.425 -5.097 1.00 3.02 C ATOM 302 CE3 TRP A 21 -5.946 2.035 -6.052 1.00 4.01 C ATOM 303 CZ2 TRP A 21 -3.265 2.438 -5.267 1.00 2.87 C ATOM 304 CZ3 TRP A 21 -4.992 1.049 -6.219 1.00 3.92 C ATOM 305 CH2 TRP A 21 -3.665 1.256 -5.827 1.00 3.36 C ATOM 0 H TRP A 21 -7.007 4.812 -2.948 1.00 4.01 H new ATOM 0 HA TRP A 21 -9.560 5.056 -4.390 1.00 4.67 H new ATOM 0 HB2 TRP A 21 -8.068 4.067 -6.240 1.00 4.71 H new ATOM 0 HB3 TRP A 21 -7.830 5.744 -5.789 1.00 4.71 H new ATOM 0 HD1 TRP A 21 -5.567 6.284 -4.266 1.00 3.66 H new ATOM 0 HE1 TRP A 21 -3.268 5.102 -4.203 1.00 3.10 H new ATOM 0 HE3 TRP A 21 -6.968 1.868 -6.357 1.00 4.01 H new ATOM 0 HZ2 TRP A 21 -2.240 2.598 -4.968 1.00 2.87 H new ATOM 0 HZ3 TRP A 21 -5.275 0.104 -6.659 1.00 3.92 H new ATOM 0 HH2 TRP A 21 -2.942 0.467 -5.969 1.00 3.36 H new ATOM 316 N VAL A 22 -9.109 2.675 -2.803 1.00 4.62 N ATOM 317 CA VAL A 22 -9.397 1.301 -2.467 1.00 5.06 C ATOM 318 C VAL A 22 -10.759 0.887 -3.037 1.00 5.88 C ATOM 319 O VAL A 22 -11.801 1.382 -2.603 1.00 6.48 O ATOM 320 CB VAL A 22 -9.329 1.086 -0.938 1.00 4.81 C ATOM 321 CG1 VAL A 22 -10.200 2.094 -0.207 1.00 4.88 C ATOM 322 CG2 VAL A 22 -9.709 -0.337 -0.571 1.00 5.27 C ATOM 0 H VAL A 22 -9.057 3.303 -2.001 1.00 4.62 H new ATOM 0 HA VAL A 22 -8.638 0.662 -2.920 1.00 5.06 H new ATOM 0 HB VAL A 22 -8.298 1.246 -0.621 1.00 4.81 H new ATOM 0 HG11 VAL A 22 -10.134 1.921 0.867 1.00 4.88 H new ATOM 0 HG12 VAL A 22 -9.857 3.103 -0.433 1.00 4.88 H new ATOM 0 HG13 VAL A 22 -11.235 1.982 -0.530 1.00 4.88 H new ATOM 0 HG21 VAL A 22 -9.653 -0.461 0.510 1.00 5.27 H new ATOM 0 HG22 VAL A 22 -10.726 -0.540 -0.907 1.00 5.27 H new ATOM 0 HG23 VAL A 22 -9.022 -1.033 -1.052 1.00 5.27 H new ATOM 332 N ASN A 23 -10.696 0.037 -4.069 1.00 6.10 N ATOM 333 CA ASN A 23 -11.858 -0.582 -4.726 1.00 6.97 C ATOM 334 C ASN A 23 -12.257 0.173 -5.983 1.00 7.62 C ATOM 335 O ASN A 23 -11.913 1.346 -6.156 1.00 8.02 O ATOM 336 CB ASN A 23 -13.094 -0.709 -3.823 1.00 7.15 C ATOM 337 CG ASN A 23 -12.930 -1.684 -2.673 1.00 7.97 C ATOM 338 OD1 ASN A 23 -12.652 -1.162 -1.490 1.00 8.46 O flip ATOM 339 ND2 ASN A 23 -13.094 -2.892 -2.839 1.00 8.36 N flip ATOM 0 H ASN A 23 -9.809 -0.249 -4.484 1.00 6.10 H new ATOM 0 HA ASN A 23 -11.523 -1.589 -4.976 1.00 6.97 H new ATOM 0 HB2 ASN A 23 -13.337 0.274 -3.419 1.00 7.15 H new ATOM 0 HB3 ASN A 23 -13.943 -1.022 -4.431 1.00 7.15 H new ATOM 0 HD21 ASN A 23 -13.307 -3.255 -3.768 1.00 8.36 H new ATOM 0 HD22 ASN A 23 -13.017 -3.531 -2.047 1.00 8.36 H new ATOM 346 N ARG A 24 -12.979 -0.535 -6.851 1.00 7.98 N ATOM 347 CA ARG A 24 -13.555 0.012 -8.082 1.00 8.80 C ATOM 348 C ARG A 24 -12.501 0.294 -9.139 1.00 9.37 C ATOM 349 O ARG A 24 -12.426 -0.407 -10.145 1.00 9.72 O ATOM 350 CB ARG A 24 -14.342 1.295 -7.817 1.00 9.03 C ATOM 351 CG ARG A 24 -15.115 1.787 -9.035 1.00 9.01 C ATOM 352 CD ARG A 24 -15.472 3.257 -8.911 1.00 9.62 C ATOM 353 NE ARG A 24 -14.293 4.116 -9.045 1.00 10.09 N ATOM 354 CZ ARG A 24 -14.197 5.334 -8.519 1.00 10.84 C ATOM 355 NH1 ARG A 24 -15.172 5.812 -7.758 1.00 11.19 N ATOM 356 NH2 ARG A 24 -13.119 6.070 -8.743 1.00 11.42 N ATOM 0 H ARG A 24 -13.185 -1.525 -6.717 1.00 7.98 H new ATOM 0 HA ARG A 24 -14.230 -0.757 -8.457 1.00 8.80 H new ATOM 0 HB2 ARG A 24 -15.039 1.123 -6.997 1.00 9.03 H new ATOM 0 HB3 ARG A 24 -13.654 2.075 -7.492 1.00 9.03 H new ATOM 0 HG2 ARG A 24 -14.518 1.631 -9.933 1.00 9.01 H new ATOM 0 HG3 ARG A 24 -16.025 1.199 -9.151 1.00 9.01 H new ATOM 0 HD2 ARG A 24 -16.202 3.520 -9.677 1.00 9.62 H new ATOM 0 HD3 ARG A 24 -15.944 3.436 -7.945 1.00 9.62 H new ATOM 0 HE ARG A 24 -13.497 3.758 -9.574 1.00 10.09 H new ATOM 0 HH11 ARG A 24 -16.000 5.245 -7.574 1.00 11.19 H new ATOM 0 HH12 ARG A 24 -15.094 6.746 -7.357 1.00 11.19 H new ATOM 0 HH21 ARG A 24 -12.362 5.703 -9.319 1.00 11.42 H new ATOM 0 HH22 ARG A 24 -13.046 7.004 -8.339 1.00 11.42 H new ATOM 370 N ASN A 25 -11.691 1.312 -8.882 1.00 9.67 N ATOM 371 CA ASN A 25 -10.777 1.869 -9.879 1.00 10.46 C ATOM 372 C ASN A 25 -11.582 2.509 -11.008 1.00 10.97 C ATOM 373 O ASN A 25 -11.667 1.919 -12.105 1.00 11.33 O ATOM 374 CB ASN A 25 -9.825 0.802 -10.438 1.00 10.96 C ATOM 375 CG ASN A 25 -8.803 1.378 -11.409 1.00 11.63 C ATOM 376 OD1 ASN A 25 -8.367 2.606 -11.165 1.00 11.89 O flip ATOM 377 ND2 ASN A 25 -8.400 0.715 -12.365 1.00 12.10 N flip ATOM 378 OXT ASN A 25 -12.168 3.589 -10.772 1.00 11.20 O ATOM 0 H ASN A 25 -11.647 1.778 -7.976 1.00 9.67 H new ATOM 0 HA ASN A 25 -10.163 2.627 -9.392 1.00 10.46 H new ATOM 0 HB2 ASN A 25 -9.303 0.318 -9.612 1.00 10.96 H new ATOM 0 HB3 ASN A 25 -10.406 0.031 -10.944 1.00 10.96 H new ATOM 0 HD21 ASN A 25 -8.759 -0.227 -12.520 1.00 12.10 H new ATOM 0 HD22 ASN A 25 -7.707 1.108 -13.002 1.00 12.10 H new TER 385 ASN A 25