USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 109 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 22 GLN : amide:sc= 0.396 K(o=0.76,f=-0.27) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.363 K(o=0.76,f=-0.27) USER MOD Set 2.1: A 16 SER OG : rot -167:sc= 1.24 USER MOD Set 2.2: A 19 ASN : amide:sc= 0.798 K(o=2,f=-1.9) USER MOD Single : A 1 ARG N :NH3+ -173:sc= 0 (180deg=-0.0521) USER MOD Single : A 7 SER OG : rot 76:sc= 2.07 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.195 K(o=-0.2,f=-2.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.419 K(o=-0.42,f=-3.5!) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -1.33 (180deg=-1.73!) USER MOD Single : A 44 MET CE :methyl 162:sc= -0.166 (180deg=-0.98) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.070 -9.630 -3.130 1.00 0.00 N ATOM 2 CA ARG A 1 -12.440 -9.050 -1.920 1.00 0.00 C ATOM 3 C ARG A 1 -11.020 -8.520 -2.140 1.00 0.00 C ATOM 4 O ARG A 1 -10.090 -9.240 -2.520 1.00 0.00 O ATOM 5 CB ARG A 1 -12.360 -10.060 -0.770 1.00 0.00 C ATOM 6 CG ARG A 1 -13.720 -10.510 -0.250 1.00 0.00 C ATOM 7 CD ARG A 1 -13.560 -11.550 0.860 1.00 0.00 C ATOM 8 NE ARG A 1 -12.850 -12.740 0.360 1.00 0.00 N ATOM 9 CZ ARG A 1 -13.390 -13.890 -0.030 1.00 0.00 C ATOM 10 NH1 ARG A 1 -14.690 -14.130 0.070 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.620 -14.870 -0.460 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.065 -9.856 -2.929 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.021 -8.943 -3.910 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.566 -10.498 -3.401 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.097 -8.216 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.802 -10.934 -1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.796 -9.618 0.051 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.273 -9.650 0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -14.306 -10.931 -1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.010 -11.116 1.695 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -14.540 -11.838 1.239 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.833 -12.674 0.307 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -15.311 -13.420 0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -15.069 -15.025 -0.240 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.608 -14.746 -0.494 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -13.036 -15.752 -0.759 1.00 0.00 H new ATOM 20 N ILE A 2 -10.890 -7.230 -1.850 1.00 0.00 N ATOM 21 CA ILE A 2 -9.590 -6.570 -1.800 1.00 0.00 C ATOM 22 C ILE A 2 -9.190 -6.470 -0.320 1.00 0.00 C ATOM 23 O ILE A 2 -10.010 -6.220 0.560 1.00 0.00 O ATOM 24 CB ILE A 2 -9.590 -5.190 -2.500 1.00 0.00 C ATOM 25 CG1 ILE A 2 -9.920 -5.310 -4.000 1.00 0.00 C ATOM 26 CG2 ILE A 2 -8.240 -4.480 -2.390 1.00 0.00 C ATOM 27 CD1 ILE A 2 -11.430 -5.340 -4.300 1.00 0.00 C ATOM 0 H ILE A 2 -11.677 -6.615 -1.644 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.857 -7.156 -2.354 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.356 -4.611 -1.985 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.470 -4.471 -4.531 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.462 -6.218 -4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.293 -3.517 -2.897 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.996 -4.324 -1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.468 -5.093 -2.855 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.586 -5.426 -5.375 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -11.884 -6.195 -3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.891 -4.421 -3.939 1.00 0.00 H new ATOM 29 N CYS A 3 -7.940 -6.850 -0.100 1.00 0.00 N ATOM 30 CA CYS A 3 -7.270 -6.720 1.200 1.00 0.00 C ATOM 31 C CYS A 3 -6.410 -5.460 1.220 1.00 0.00 C ATOM 32 O CYS A 3 -5.670 -5.150 0.280 1.00 0.00 O ATOM 33 CB CYS A 3 -6.450 -7.960 1.540 1.00 0.00 C ATOM 34 SG CYS A 3 -7.520 -9.330 2.100 1.00 0.00 S ATOM 0 H CYS A 3 -7.350 -7.263 -0.822 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.036 -6.630 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.882 -8.274 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.727 -7.718 2.319 1.00 0.00 H new ATOM 36 N ARG A 4 -6.640 -4.760 2.320 1.00 0.00 N ATOM 37 CA ARG A 4 -6.070 -3.450 2.640 1.00 0.00 C ATOM 38 C ARG A 4 -5.110 -3.600 3.810 1.00 0.00 C ATOM 39 O ARG A 4 -5.500 -3.620 4.980 1.00 0.00 O ATOM 40 CB ARG A 4 -7.240 -2.550 3.040 1.00 0.00 C ATOM 41 CG ARG A 4 -7.060 -1.170 2.440 1.00 0.00 C ATOM 42 CD ARG A 4 -7.380 -1.250 0.940 1.00 0.00 C ATOM 43 NE ARG A 4 -7.080 0.050 0.360 1.00 0.00 N ATOM 44 CZ ARG A 4 -7.880 1.120 0.370 1.00 0.00 C ATOM 45 NH1 ARG A 4 -9.020 1.180 1.050 1.00 0.00 N ATOM 46 NH2 ARG A 4 -7.450 2.210 -0.250 1.00 0.00 N ATOM 0 H ARG A 4 -7.260 -5.103 3.054 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.526 -3.029 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.178 -2.985 2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.300 -2.479 4.126 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.719 -0.454 2.931 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.039 -0.820 2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.786 -2.029 0.462 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.428 -1.507 0.784 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.174 0.154 -0.097 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.326 0.380 1.604 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.589 2.026 1.018 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.540 2.209 -0.710 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.029 3.049 -0.267 1.00 0.00 H new ATOM 53 N ARG A 5 -3.860 -3.860 3.440 1.00 0.00 N ATOM 54 CA ARG A 5 -2.810 -4.180 4.420 1.00 0.00 C ATOM 55 C ARG A 5 -1.730 -3.100 4.480 1.00 0.00 C ATOM 56 O ARG A 5 -1.240 -2.660 3.440 1.00 0.00 O ATOM 57 CB ARG A 5 -2.130 -5.470 3.990 1.00 0.00 C ATOM 58 CG ARG A 5 -1.700 -6.330 5.170 1.00 0.00 C ATOM 59 CD ARG A 5 -2.920 -7.030 5.770 1.00 0.00 C ATOM 60 NE ARG A 5 -3.380 -8.070 4.840 1.00 0.00 N ATOM 61 CZ ARG A 5 -4.510 -8.760 4.950 1.00 0.00 C ATOM 62 NH1 ARG A 5 -5.380 -8.470 5.910 1.00 0.00 N ATOM 63 NH2 ARG A 5 -4.750 -9.780 4.140 1.00 0.00 N ATOM 0 H ARG A 5 -3.543 -3.857 2.471 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.284 -4.261 5.398 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.810 -6.041 3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.257 -5.231 3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.968 -7.069 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.216 -5.712 5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.665 -7.472 6.733 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.717 -6.308 5.952 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.781 -8.280 4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.182 -7.715 6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.246 -9.002 5.991 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.066 -10.038 3.429 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.619 -10.307 4.228 1.00 0.00 H new ATOM 70 N ARG A 6 -1.270 -2.860 5.700 1.00 0.00 N ATOM 71 CA ARG A 6 -0.120 -1.980 5.970 1.00 0.00 C ATOM 72 C ARG A 6 1.090 -2.300 5.080 1.00 0.00 C ATOM 73 O ARG A 6 1.500 -3.450 4.900 1.00 0.00 O ATOM 74 CB ARG A 6 0.240 -2.000 7.470 1.00 0.00 C ATOM 75 CG ARG A 6 0.600 -3.380 8.040 1.00 0.00 C ATOM 76 CD ARG A 6 -0.450 -3.910 9.030 1.00 0.00 C ATOM 77 NE ARG A 6 -1.710 -4.300 8.380 1.00 0.00 N ATOM 78 CZ ARG A 6 -2.850 -3.600 8.370 1.00 0.00 C ATOM 79 NH1 ARG A 6 -2.950 -2.410 8.940 1.00 0.00 N ATOM 80 NH2 ARG A 6 -3.940 -4.110 7.810 1.00 0.00 N ATOM 0 H ARG A 6 -1.680 -3.268 6.540 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.418 -0.964 5.710 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.081 -1.327 7.634 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.603 -1.601 8.034 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.709 -4.089 7.220 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.566 -3.320 8.540 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.040 -4.770 9.560 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.656 -3.144 9.777 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.715 -5.193 7.888 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.142 -1.998 9.406 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.835 -1.904 8.913 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.909 -5.037 7.386 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.808 -3.575 7.803 1.00 0.00 H new ATOM 87 N SER A 7 1.480 -1.240 4.380 1.00 0.00 N ATOM 88 CA SER A 7 2.400 -1.240 3.230 1.00 0.00 C ATOM 89 C SER A 7 3.600 -2.190 3.230 1.00 0.00 C ATOM 90 O SER A 7 4.650 -1.960 3.840 1.00 0.00 O ATOM 91 CB SER A 7 2.840 0.200 2.990 1.00 0.00 C ATOM 92 OG SER A 7 3.380 0.760 4.190 1.00 0.00 O ATOM 0 H SER A 7 1.149 -0.302 4.606 1.00 0.00 H new ATOM 0 HA SER A 7 1.814 -1.664 2.414 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.587 0.232 2.197 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.992 0.795 2.652 1.00 0.00 H new ATOM 0 HG SER A 7 4.280 0.403 4.341 1.00 0.00 H new ATOM 95 N ALA A 8 3.370 -3.300 2.530 1.00 0.00 N ATOM 96 CA ALA A 8 4.400 -4.270 2.120 1.00 0.00 C ATOM 97 C ALA A 8 5.580 -3.580 1.410 1.00 0.00 C ATOM 98 O ALA A 8 5.390 -2.760 0.510 1.00 0.00 O ATOM 99 CB ALA A 8 3.760 -5.300 1.190 1.00 0.00 C ATOM 0 H ALA A 8 2.434 -3.563 2.220 1.00 0.00 H new ATOM 0 HA ALA A 8 4.796 -4.757 3.011 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.512 -6.025 0.878 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.955 -5.814 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.356 -4.796 0.312 1.00 0.00 H new ATOM 101 N GLY A 9 6.760 -3.780 2.000 1.00 0.00 N ATOM 102 CA GLY A 9 8.030 -3.150 1.580 1.00 0.00 C ATOM 103 C GLY A 9 8.190 -1.700 2.070 1.00 0.00 C ATOM 104 O GLY A 9 9.200 -1.340 2.670 1.00 0.00 O ATOM 0 H GLY A 9 6.870 -4.398 2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.863 -3.745 1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.091 -3.166 0.492 1.00 0.00 H new ATOM 106 N PHE A 10 7.120 -0.930 1.900 1.00 0.00 N ATOM 107 CA PHE A 10 7.060 0.530 2.130 1.00 0.00 C ATOM 108 C PHE A 10 6.920 0.920 3.600 1.00 0.00 C ATOM 109 O PHE A 10 6.020 0.450 4.310 1.00 0.00 O ATOM 110 CB PHE A 10 5.880 1.060 1.310 1.00 0.00 C ATOM 111 CG PHE A 10 5.930 2.580 1.090 1.00 0.00 C ATOM 112 CD1 PHE A 10 6.630 3.060 -0.040 1.00 0.00 C ATOM 113 CD2 PHE A 10 5.180 3.450 1.910 1.00 0.00 C ATOM 114 CE1 PHE A 10 6.570 4.430 -0.370 1.00 0.00 C ATOM 115 CE2 PHE A 10 5.130 4.830 1.590 1.00 0.00 C ATOM 116 CZ PHE A 10 5.830 5.300 0.460 1.00 0.00 C ATOM 0 H PHE A 10 6.228 -1.311 1.585 1.00 0.00 H new ATOM 0 HA PHE A 10 8.005 0.974 1.817 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.865 0.560 0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.950 0.803 1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.209 2.381 -0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.651 3.069 2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.082 4.807 -1.243 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.562 5.513 2.204 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.799 6.353 0.223 1.00 0.00 H new ATOM 118 N LYS A 11 7.660 1.970 3.930 1.00 0.00 N ATOM 119 CA LYS A 11 7.670 2.620 5.250 1.00 0.00 C ATOM 120 C LYS A 11 8.090 4.080 5.080 1.00 0.00 C ATOM 121 O LYS A 11 8.930 4.400 4.230 1.00 0.00 O ATOM 122 CB LYS A 11 8.600 1.880 6.220 1.00 0.00 C ATOM 123 CG LYS A 11 10.060 1.850 5.770 1.00 0.00 C ATOM 124 CD LYS A 11 10.960 1.250 6.830 1.00 0.00 C ATOM 125 CE LYS A 11 12.420 1.520 6.490 1.00 0.00 C ATOM 126 NZ LYS A 11 13.260 0.750 7.410 1.00 0.00 N ATOM 0 H LYS A 11 8.296 2.415 3.268 1.00 0.00 H new ATOM 0 HA LYS A 11 6.669 2.585 5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.541 2.355 7.199 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.245 0.856 6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.146 1.272 4.850 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.391 2.863 5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.721 1.675 7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.787 0.176 6.900 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.628 1.235 5.459 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.639 2.584 6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.262 0.923 7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.063 1.043 8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.052 -0.264 7.304 1.00 0.00 H new ATOM 131 N GLY A 12 7.540 4.920 5.950 1.00 0.00 N ATOM 132 CA GLY A 12 7.750 6.380 5.880 1.00 0.00 C ATOM 133 C GLY A 12 6.460 7.170 5.580 1.00 0.00 C ATOM 134 O GLY A 12 5.440 6.570 5.240 1.00 0.00 O ATOM 0 H GLY A 12 6.940 4.622 6.720 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.167 6.725 6.826 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.488 6.597 5.108 1.00 0.00 H new ATOM 136 N PRO A 13 6.520 8.510 5.720 1.00 0.00 N ATOM 137 CA PRO A 13 5.370 9.410 5.500 1.00 0.00 C ATOM 138 C PRO A 13 4.980 9.530 4.020 1.00 0.00 C ATOM 139 O PRO A 13 5.660 10.170 3.200 1.00 0.00 O ATOM 140 CB PRO A 13 5.800 10.750 6.100 1.00 0.00 C ATOM 141 CG PRO A 13 7.320 10.750 5.940 1.00 0.00 C ATOM 142 CD PRO A 13 7.700 9.280 6.160 1.00 0.00 C ATOM 0 HA PRO A 13 4.467 9.024 5.974 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.342 11.589 5.575 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.508 10.832 7.147 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.620 11.099 4.952 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.801 11.403 6.668 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.585 9.011 5.583 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.931 9.085 7.207 1.00 0.00 H new ATOM 143 N CYS A 14 3.910 8.830 3.690 1.00 0.00 N ATOM 144 CA CYS A 14 3.310 8.870 2.340 1.00 0.00 C ATOM 145 C CYS A 14 2.640 10.210 2.040 1.00 0.00 C ATOM 146 O CYS A 14 1.600 10.580 2.580 1.00 0.00 O ATOM 147 CB CYS A 14 2.320 7.730 2.120 1.00 0.00 C ATOM 148 SG CYS A 14 1.710 7.780 0.390 1.00 0.00 S ATOM 0 H CYS A 14 3.422 8.214 4.340 1.00 0.00 H new ATOM 0 HA CYS A 14 4.139 8.745 1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.800 6.772 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.485 7.819 2.815 1.00 0.00 H new ATOM 150 N VAL A 15 3.450 11.010 1.350 1.00 0.00 N ATOM 151 CA VAL A 15 2.960 12.180 0.590 1.00 0.00 C ATOM 152 C VAL A 15 2.930 11.940 -0.930 1.00 0.00 C ATOM 153 O VAL A 15 2.340 12.710 -1.690 1.00 0.00 O ATOM 154 CB VAL A 15 3.700 13.470 0.980 1.00 0.00 C ATOM 155 CG1 VAL A 15 3.180 13.970 2.330 1.00 0.00 C ATOM 156 CG2 VAL A 15 5.230 13.330 0.990 1.00 0.00 C ATOM 0 H VAL A 15 4.460 10.875 1.296 1.00 0.00 H new ATOM 0 HA VAL A 15 1.919 12.322 0.879 1.00 0.00 H new ATOM 0 HB VAL A 15 3.487 14.206 0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.705 14.885 2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.112 14.173 2.256 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.353 13.209 3.091 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.681 14.281 1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.520 12.562 1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.576 13.048 -0.004 1.00 0.00 H new ATOM 158 N SER A 16 3.460 10.790 -1.330 1.00 0.00 N ATOM 159 CA SER A 16 3.490 10.330 -2.720 1.00 0.00 C ATOM 160 C SER A 16 2.880 8.930 -2.860 1.00 0.00 C ATOM 161 O SER A 16 3.490 7.880 -2.670 1.00 0.00 O ATOM 162 CB SER A 16 4.890 10.340 -3.320 1.00 0.00 C ATOM 163 OG SER A 16 4.780 9.870 -4.670 1.00 0.00 O ATOM 0 H SER A 16 3.893 10.132 -0.682 1.00 0.00 H new ATOM 0 HA SER A 16 2.886 11.044 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.311 11.345 -3.296 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.559 9.701 -2.744 1.00 0.00 H new ATOM 0 HG SER A 16 5.673 9.667 -5.019 1.00 0.00 H new ATOM 166 N ASN A 17 1.620 8.990 -3.230 1.00 0.00 N ATOM 167 CA ASN A 17 0.760 7.810 -3.430 1.00 0.00 C ATOM 168 C ASN A 17 1.250 6.870 -4.540 1.00 0.00 C ATOM 169 O ASN A 17 1.360 5.660 -4.310 1.00 0.00 O ATOM 170 CB ASN A 17 -0.640 8.330 -3.700 1.00 0.00 C ATOM 171 CG ASN A 17 -1.200 8.960 -2.410 1.00 0.00 C ATOM 172 OD1 ASN A 17 -0.530 9.470 -1.530 1.00 0.00 O ATOM 173 ND2 ASN A 17 -2.500 8.910 -2.320 1.00 0.00 N ATOM 0 H ASN A 17 1.140 9.872 -3.408 1.00 0.00 H new ATOM 0 HA ASN A 17 0.783 7.189 -2.535 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.619 9.069 -4.501 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.286 7.517 -4.033 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.970 9.302 -1.504 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.047 8.479 -3.066 1.00 0.00 H new ATOM 177 N LYS A 18 1.710 7.470 -5.630 1.00 0.00 N ATOM 178 CA LYS A 18 2.360 6.750 -6.740 1.00 0.00 C ATOM 179 C LYS A 18 3.580 5.930 -6.290 1.00 0.00 C ATOM 180 O LYS A 18 3.670 4.750 -6.630 1.00 0.00 O ATOM 181 CB LYS A 18 2.680 7.730 -7.870 1.00 0.00 C ATOM 182 CG LYS A 18 3.630 8.880 -7.490 1.00 0.00 C ATOM 183 CD LYS A 18 3.800 9.830 -8.670 1.00 0.00 C ATOM 184 CE LYS A 18 5.250 9.910 -9.140 1.00 0.00 C ATOM 185 NZ LYS A 18 5.280 10.740 -10.350 1.00 0.00 N ATOM 0 H LYS A 18 1.647 8.477 -5.779 1.00 0.00 H new ATOM 0 HA LYS A 18 1.660 6.008 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.121 7.174 -8.698 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.746 8.157 -8.235 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.233 9.421 -6.631 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.599 8.479 -7.194 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.170 9.498 -9.495 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.456 10.825 -8.386 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.881 10.343 -8.363 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.640 8.914 -9.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.258 10.814 -10.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.685 10.305 -11.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.918 11.690 -10.129 1.00 0.00 H new ATOM 190 N ASN A 19 4.390 6.490 -5.390 1.00 0.00 N ATOM 191 CA ASN A 19 5.550 5.750 -4.850 1.00 0.00 C ATOM 192 C ASN A 19 5.210 4.540 -3.980 1.00 0.00 C ATOM 193 O ASN A 19 5.770 3.470 -4.220 1.00 0.00 O ATOM 194 CB ASN A 19 6.570 6.690 -4.190 1.00 0.00 C ATOM 195 CG ASN A 19 7.230 7.580 -5.250 1.00 0.00 C ATOM 196 OD1 ASN A 19 7.170 8.800 -5.200 1.00 0.00 O ATOM 197 ND2 ASN A 19 7.730 6.980 -6.320 1.00 0.00 N ATOM 0 H ASN A 19 4.275 7.434 -5.021 1.00 0.00 H new ATOM 0 HA ASN A 19 6.024 5.306 -5.725 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.075 7.309 -3.442 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.330 6.107 -3.669 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.067 7.536 -7.106 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.778 5.962 -6.358 1.00 0.00 H new ATOM 201 N CYS A 20 4.170 4.650 -3.150 1.00 0.00 N ATOM 202 CA CYS A 20 3.670 3.470 -2.410 1.00 0.00 C ATOM 203 C CYS A 20 3.100 2.400 -3.360 1.00 0.00 C ATOM 204 O CYS A 20 3.470 1.230 -3.250 1.00 0.00 O ATOM 205 CB CYS A 20 2.610 3.810 -1.360 1.00 0.00 C ATOM 206 SG CYS A 20 2.180 2.320 -0.390 1.00 0.00 S ATOM 0 H CYS A 20 3.663 5.517 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 20 4.544 3.078 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.983 4.590 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.719 4.205 -1.847 1.00 0.00 H new ATOM 208 N ALA A 21 2.250 2.840 -4.290 1.00 0.00 N ATOM 209 CA ALA A 21 1.690 1.980 -5.350 1.00 0.00 C ATOM 210 C ALA A 21 2.770 1.180 -6.090 1.00 0.00 C ATOM 211 O ALA A 21 2.710 -0.050 -6.070 1.00 0.00 O ATOM 212 CB ALA A 21 0.870 2.820 -6.340 1.00 0.00 C ATOM 0 H ALA A 21 1.926 3.806 -4.335 1.00 0.00 H new ATOM 0 HA ALA A 21 1.036 1.256 -4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.463 2.172 -7.117 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.053 3.311 -5.811 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.512 3.574 -6.796 1.00 0.00 H new ATOM 214 N GLN A 22 3.840 1.870 -6.460 1.00 0.00 N ATOM 215 CA GLN A 22 5.040 1.250 -7.060 1.00 0.00 C ATOM 216 C GLN A 22 5.640 0.210 -6.090 1.00 0.00 C ATOM 217 O GLN A 22 5.570 -0.970 -6.400 1.00 0.00 O ATOM 218 CB GLN A 22 6.110 2.270 -7.450 1.00 0.00 C ATOM 219 CG GLN A 22 7.320 1.570 -8.100 1.00 0.00 C ATOM 220 CD GLN A 22 8.610 2.390 -8.050 1.00 0.00 C ATOM 221 OE1 GLN A 22 8.640 3.580 -7.770 1.00 0.00 O ATOM 222 NE2 GLN A 22 9.730 1.710 -8.220 1.00 0.00 N ATOM 0 H GLN A 22 3.912 2.882 -6.357 1.00 0.00 H new ATOM 0 HA GLN A 22 4.714 0.763 -7.979 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.689 2.998 -8.143 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.434 2.821 -6.567 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.488 0.616 -7.600 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.083 1.347 -9.140 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.694 0.718 -8.453 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.631 2.177 -8.118 1.00 0.00 H new ATOM 226 N VAL A 23 6.110 0.640 -4.920 1.00 0.00 N ATOM 227 CA VAL A 23 6.800 -0.240 -3.960 1.00 0.00 C ATOM 228 C VAL A 23 6.000 -1.520 -3.620 1.00 0.00 C ATOM 229 O VAL A 23 6.550 -2.620 -3.680 1.00 0.00 O ATOM 230 CB VAL A 23 7.260 0.550 -2.710 1.00 0.00 C ATOM 231 CG1 VAL A 23 7.930 -0.340 -1.660 1.00 0.00 C ATOM 232 CG2 VAL A 23 8.270 1.630 -3.110 1.00 0.00 C ATOM 0 H VAL A 23 6.027 1.607 -4.605 1.00 0.00 H new ATOM 0 HA VAL A 23 7.701 -0.607 -4.452 1.00 0.00 H new ATOM 0 HB VAL A 23 6.358 0.986 -2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.231 0.268 -0.807 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.228 -1.105 -1.330 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.809 -0.817 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.586 2.179 -2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.137 1.162 -3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.806 2.318 -3.816 1.00 0.00 H new ATOM 234 N CYS A 24 4.690 -1.370 -3.430 1.00 0.00 N ATOM 235 CA CYS A 24 3.790 -2.520 -3.220 1.00 0.00 C ATOM 236 C CYS A 24 3.650 -3.490 -4.410 1.00 0.00 C ATOM 237 O CYS A 24 3.860 -4.690 -4.220 1.00 0.00 O ATOM 238 CB CYS A 24 2.450 -2.050 -2.670 1.00 0.00 C ATOM 239 SG CYS A 24 2.630 -1.870 -0.860 1.00 0.00 S ATOM 0 H CYS A 24 4.221 -0.465 -3.416 1.00 0.00 H new ATOM 0 HA CYS A 24 4.279 -3.142 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.162 -1.101 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.665 -2.768 -2.907 1.00 0.00 H new ATOM 241 N MET A 25 3.490 -2.960 -5.620 1.00 0.00 N ATOM 242 CA MET A 25 3.540 -3.770 -6.870 1.00 0.00 C ATOM 243 C MET A 25 4.930 -4.380 -7.110 1.00 0.00 C ATOM 244 O MET A 25 5.050 -5.540 -7.500 1.00 0.00 O ATOM 245 CB MET A 25 3.210 -2.920 -8.090 1.00 0.00 C ATOM 246 CG MET A 25 1.800 -2.330 -8.110 1.00 0.00 C ATOM 247 SD MET A 25 1.590 -1.330 -9.630 1.00 0.00 S ATOM 248 CE MET A 25 0.110 -0.430 -9.240 1.00 0.00 C ATOM 0 H MET A 25 3.322 -1.966 -5.779 1.00 0.00 H new ATOM 0 HA MET A 25 2.804 -4.563 -6.737 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.929 -2.103 -8.149 1.00 0.00 H new ATOM 0 HB3 MET A 25 3.345 -3.529 -8.984 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.058 -3.128 -8.079 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.639 -1.711 -7.227 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.147 0.225 -10.072 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.706 -1.131 -9.064 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.274 0.169 -8.344 1.00 0.00 H new ATOM 250 N GLN A 26 5.960 -3.580 -6.810 1.00 0.00 N ATOM 251 CA GLN A 26 7.380 -3.950 -6.870 1.00 0.00 C ATOM 252 C GLN A 26 7.670 -5.180 -5.980 1.00 0.00 C ATOM 253 O GLN A 26 8.620 -5.920 -6.220 1.00 0.00 O ATOM 254 CB GLN A 26 8.250 -2.780 -6.390 1.00 0.00 C ATOM 255 CG GLN A 26 9.730 -2.900 -6.780 1.00 0.00 C ATOM 256 CD GLN A 26 9.980 -2.390 -8.190 1.00 0.00 C ATOM 257 OE1 GLN A 26 10.330 -1.240 -8.410 1.00 0.00 O ATOM 258 NE2 GLN A 26 9.810 -3.220 -9.200 1.00 0.00 N ATOM 0 H GLN A 26 5.821 -2.616 -6.506 1.00 0.00 H new ATOM 0 HA GLN A 26 7.617 -4.193 -7.906 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.851 -1.852 -6.800 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.176 -2.707 -5.305 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.340 -2.335 -6.075 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.042 -3.942 -6.708 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.518 -4.182 -9.026 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.970 -2.900 -10.155 1.00 0.00 H new ATOM 262 N GLU A 27 6.880 -5.290 -4.910 1.00 0.00 N ATOM 263 CA GLU A 27 6.920 -6.390 -3.930 1.00 0.00 C ATOM 264 C GLU A 27 6.040 -7.610 -4.290 1.00 0.00 C ATOM 265 O GLU A 27 6.380 -8.720 -3.880 1.00 0.00 O ATOM 266 CB GLU A 27 6.450 -5.770 -2.600 1.00 0.00 C ATOM 267 CG GLU A 27 6.720 -6.640 -1.370 1.00 0.00 C ATOM 268 CD GLU A 27 8.210 -6.750 -1.070 1.00 0.00 C ATOM 269 OE1 GLU A 27 8.820 -5.690 -0.810 1.00 0.00 O ATOM 270 OE2 GLU A 27 8.690 -7.900 -0.990 1.00 0.00 O ATOM 0 H GLU A 27 6.168 -4.594 -4.690 1.00 0.00 H new ATOM 0 HA GLU A 27 7.932 -6.794 -3.891 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.945 -4.808 -2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.380 -5.572 -2.663 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.206 -6.218 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.307 -7.636 -1.532 1.00 0.00 H new ATOM 272 N GLY A 28 4.960 -7.390 -5.040 1.00 0.00 N ATOM 273 CA GLY A 28 3.930 -8.420 -5.270 1.00 0.00 C ATOM 274 C GLY A 28 2.470 -7.940 -5.150 1.00 0.00 C ATOM 275 O GLY A 28 1.620 -8.370 -5.930 1.00 0.00 O ATOM 0 H GLY A 28 4.769 -6.502 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.076 -8.838 -6.266 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.087 -9.231 -4.558 1.00 0.00 H new ATOM 277 N TRP A 29 2.210 -6.990 -4.250 1.00 0.00 N ATOM 278 CA TRP A 29 0.830 -6.510 -3.980 1.00 0.00 C ATOM 279 C TRP A 29 0.350 -5.600 -5.100 1.00 0.00 C ATOM 280 O TRP A 29 0.840 -4.480 -5.250 1.00 0.00 O ATOM 281 CB TRP A 29 0.730 -5.770 -2.650 1.00 0.00 C ATOM 282 CG TRP A 29 0.680 -6.710 -1.440 1.00 0.00 C ATOM 283 CD1 TRP A 29 1.500 -7.730 -1.200 1.00 0.00 C ATOM 284 CD2 TRP A 29 -0.330 -6.750 -0.490 1.00 0.00 C ATOM 285 NE1 TRP A 29 1.060 -8.430 -0.160 1.00 0.00 N ATOM 286 CE2 TRP A 29 -0.050 -7.870 0.310 1.00 0.00 C ATOM 287 CE3 TRP A 29 -1.530 -6.030 -0.330 1.00 0.00 C ATOM 288 CZ2 TRP A 29 -0.970 -8.310 1.290 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -2.460 -6.480 0.630 1.00 0.00 C ATOM 290 CH2 TRP A 29 -2.190 -7.620 1.420 1.00 0.00 C ATOM 0 H TRP A 29 2.928 -6.531 -3.690 1.00 0.00 H new ATOM 0 HA TRP A 29 0.194 -7.393 -3.926 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.585 -5.102 -2.548 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -0.164 -5.146 -2.655 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.391 -7.956 -1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.505 -9.266 0.219 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.733 -5.154 -0.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.742 -9.155 1.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -3.390 -5.947 0.763 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -2.927 -7.965 2.130 1.00 0.00 H new ATOM 293 N GLY A 30 -0.800 -6.000 -5.640 1.00 0.00 N ATOM 294 CA GLY A 30 -1.370 -5.470 -6.890 1.00 0.00 C ATOM 295 C GLY A 30 -2.040 -4.090 -6.780 1.00 0.00 C ATOM 296 O GLY A 30 -3.160 -3.910 -7.240 1.00 0.00 O ATOM 0 H GLY A 30 -1.381 -6.721 -5.213 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.576 -5.411 -7.634 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.105 -6.182 -7.264 1.00 0.00 H new ATOM 298 N GLY A 31 -1.310 -3.160 -6.180 1.00 0.00 N ATOM 299 CA GLY A 31 -1.720 -1.760 -5.970 1.00 0.00 C ATOM 300 C GLY A 31 -1.400 -1.330 -4.540 1.00 0.00 C ATOM 301 O GLY A 31 -1.190 -2.160 -3.650 1.00 0.00 O ATOM 0 H GLY A 31 -0.381 -3.357 -5.809 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.204 -1.111 -6.678 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.788 -1.653 -6.160 1.00 0.00 H new ATOM 303 N GLY A 32 -1.210 -0.030 -4.370 1.00 0.00 N ATOM 304 CA GLY A 32 -0.980 0.540 -3.030 1.00 0.00 C ATOM 305 C GLY A 32 -1.440 1.980 -2.930 1.00 0.00 C ATOM 306 O GLY A 32 -1.090 2.840 -3.740 1.00 0.00 O ATOM 0 H GLY A 32 -1.208 0.653 -5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.507 -0.060 -2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.082 0.483 -2.791 1.00 0.00 H new ATOM 308 N ASN A 33 -2.140 2.210 -1.830 1.00 0.00 N ATOM 309 CA ASN A 33 -2.850 3.460 -1.600 1.00 0.00 C ATOM 310 C ASN A 33 -2.580 3.980 -0.190 1.00 0.00 C ATOM 311 O ASN A 33 -2.520 3.230 0.780 1.00 0.00 O ATOM 312 CB ASN A 33 -4.330 3.150 -1.780 1.00 0.00 C ATOM 313 CG ASN A 33 -5.090 4.370 -2.300 1.00 0.00 C ATOM 314 OD1 ASN A 33 -4.660 5.520 -2.230 1.00 0.00 O ATOM 315 ND2 ASN A 33 -6.180 4.120 -2.990 1.00 0.00 N ATOM 0 H ASN A 33 -2.232 1.535 -1.071 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.521 4.233 -2.294 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.448 2.320 -2.477 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.756 2.831 -0.829 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.668 4.879 -3.466 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.539 3.167 -3.050 1.00 0.00 H new ATOM 319 N CYS A 34 -2.520 5.300 -0.090 1.00 0.00 N ATOM 320 CA CYS A 34 -2.230 5.950 1.190 1.00 0.00 C ATOM 321 C CYS A 34 -3.530 6.390 1.860 1.00 0.00 C ATOM 322 O CYS A 34 -4.150 7.390 1.520 1.00 0.00 O ATOM 323 CB CYS A 34 -1.200 7.060 0.970 1.00 0.00 C ATOM 324 SG CYS A 34 0.340 6.280 0.350 1.00 0.00 S ATOM 0 H CYS A 34 -2.666 5.941 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.772 5.256 1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.573 7.791 0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.010 7.595 1.901 1.00 0.00 H new ATOM 326 N ASP A 35 -4.060 5.380 2.550 1.00 0.00 N ATOM 327 CA ASP A 35 -5.340 5.430 3.280 1.00 0.00 C ATOM 328 C ASP A 35 -5.190 4.880 4.700 1.00 0.00 C ATOM 329 O ASP A 35 -4.170 4.270 5.030 1.00 0.00 O ATOM 330 CB ASP A 35 -6.400 4.660 2.490 1.00 0.00 C ATOM 331 CG ASP A 35 -6.890 5.450 1.280 1.00 0.00 C ATOM 332 OD1 ASP A 35 -7.870 6.210 1.460 1.00 0.00 O ATOM 333 OD2 ASP A 35 -6.340 5.220 0.180 1.00 0.00 O ATOM 0 H ASP A 35 -3.600 4.472 2.622 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.657 6.469 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.986 3.708 2.159 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.244 4.432 3.141 1.00 0.00 H new ATOM 335 N GLY A 36 -6.170 5.220 5.540 1.00 0.00 N ATOM 336 CA GLY A 36 -6.250 4.780 6.950 1.00 0.00 C ATOM 337 C GLY A 36 -5.320 5.580 7.880 1.00 0.00 C ATOM 338 O GLY A 36 -5.750 6.600 8.410 1.00 0.00 O ATOM 0 H GLY A 36 -6.948 5.819 5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.278 4.880 7.299 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.994 3.722 7.011 1.00 0.00 H new ATOM 340 N PRO A 37 -4.100 5.070 8.150 1.00 0.00 N ATOM 341 CA PRO A 37 -3.030 5.880 8.770 1.00 0.00 C ATOM 342 C PRO A 37 -2.570 7.030 7.850 1.00 0.00 C ATOM 343 O PRO A 37 -1.890 7.940 8.330 1.00 0.00 O ATOM 344 CB PRO A 37 -1.880 4.900 9.010 1.00 0.00 C ATOM 345 CG PRO A 37 -2.570 3.550 9.140 1.00 0.00 C ATOM 346 CD PRO A 37 -3.750 3.640 8.170 1.00 0.00 C ATOM 0 HA PRO A 37 -3.378 6.354 9.688 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.170 4.908 8.183 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.322 5.152 9.912 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.899 2.732 8.877 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.906 3.371 10.161 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.476 3.284 7.177 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.589 3.030 8.507 1.00 0.00 H new ATOM 347 N LEU A 38 -2.690 6.800 6.540 1.00 0.00 N ATOM 348 CA LEU A 38 -2.490 7.770 5.430 1.00 0.00 C ATOM 349 C LEU A 38 -1.000 7.950 5.120 1.00 0.00 C ATOM 350 O LEU A 38 -0.480 7.370 4.170 1.00 0.00 O ATOM 351 CB LEU A 38 -3.150 9.140 5.690 1.00 0.00 C ATOM 352 CG LEU A 38 -4.670 9.050 5.550 1.00 0.00 C ATOM 353 CD1 LEU A 38 -5.350 9.970 6.560 1.00 0.00 C ATOM 354 CD2 LEU A 38 -5.090 9.360 4.110 1.00 0.00 C ATOM 0 H LEU A 38 -2.945 5.876 6.191 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.989 7.339 4.562 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.893 9.488 6.691 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.759 9.876 4.987 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.993 8.032 5.770 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.432 9.896 6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.068 9.673 7.570 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.037 10.999 6.383 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -6.175 9.292 4.025 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.767 10.367 3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.627 8.642 3.433 1.00 0.00 H new ATOM 356 N ARG A 39 -0.320 8.440 6.150 1.00 0.00 N ATOM 357 CA ARG A 39 1.140 8.620 6.180 1.00 0.00 C ATOM 358 C ARG A 39 1.850 7.260 6.170 1.00 0.00 C ATOM 359 O ARG A 39 2.860 7.110 5.500 1.00 0.00 O ATOM 360 CB ARG A 39 1.560 9.450 7.380 1.00 0.00 C ATOM 361 CG ARG A 39 1.240 10.920 7.070 1.00 0.00 C ATOM 362 CD ARG A 39 1.600 11.850 8.220 1.00 0.00 C ATOM 363 NE ARG A 39 0.750 11.550 9.390 1.00 0.00 N ATOM 364 CZ ARG A 39 1.180 11.320 10.630 1.00 0.00 C ATOM 365 NH1 ARG A 39 2.460 11.410 10.950 1.00 0.00 N ATOM 366 NH2 ARG A 39 0.310 11.010 11.580 1.00 0.00 N ATOM 0 H ARG A 39 -0.775 8.733 7.015 1.00 0.00 H new ATOM 0 HA ARG A 39 1.437 9.163 5.283 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.029 9.124 8.274 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.625 9.324 7.578 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.783 11.226 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.178 11.018 6.847 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.651 11.729 8.482 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.464 12.888 7.917 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.258 11.516 9.235 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.147 11.661 10.239 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.760 11.228 11.908 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.684 10.948 11.361 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.634 10.833 12.531 1.00 0.00 H new ATOM 373 N ARG A 40 1.310 6.310 6.910 1.00 0.00 N ATOM 374 CA ARG A 40 1.650 4.900 6.690 1.00 0.00 C ATOM 375 C ARG A 40 0.570 4.310 5.770 1.00 0.00 C ATOM 376 O ARG A 40 -0.630 4.430 6.020 1.00 0.00 O ATOM 377 CB ARG A 40 1.800 4.170 8.020 1.00 0.00 C ATOM 378 CG ARG A 40 2.650 2.910 7.850 1.00 0.00 C ATOM 379 CD ARG A 40 1.810 1.680 7.530 1.00 0.00 C ATOM 380 NE ARG A 40 2.720 0.640 7.000 1.00 0.00 N ATOM 381 CZ ARG A 40 3.450 -0.240 7.690 1.00 0.00 C ATOM 382 NH1 ARG A 40 3.360 -0.380 9.000 1.00 0.00 N ATOM 383 NH2 ARG A 40 4.270 -1.040 7.040 1.00 0.00 N ATOM 0 H ARG A 40 0.641 6.476 7.662 1.00 0.00 H new ATOM 0 HA ARG A 40 2.617 4.786 6.200 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.262 4.831 8.753 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.817 3.902 8.407 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.375 3.069 7.051 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.217 2.732 8.764 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.300 1.322 8.424 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.039 1.923 6.799 1.00 0.00 H new ATOM 0 HE ARG A 40 2.799 0.589 5.984 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.710 0.199 9.531 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.940 -1.068 9.480 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.341 -0.982 6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.834 -1.718 7.553 1.00 0.00 H new ATOM 390 N CYS A 41 1.070 3.970 4.590 1.00 0.00 N ATOM 391 CA CYS A 41 0.280 3.450 3.460 1.00 0.00 C ATOM 392 C CYS A 41 -0.370 2.080 3.740 1.00 0.00 C ATOM 393 O CYS A 41 0.100 1.290 4.560 1.00 0.00 O ATOM 394 CB CYS A 41 1.250 3.370 2.270 1.00 0.00 C ATOM 395 SG CYS A 41 0.530 2.820 0.690 1.00 0.00 S ATOM 0 H CYS A 41 2.064 4.047 4.377 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.562 4.114 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.694 4.354 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.061 2.691 2.533 1.00 0.00 H new ATOM 397 N LYS A 42 -1.490 1.870 3.060 1.00 0.00 N ATOM 398 CA LYS A 42 -2.270 0.620 3.100 1.00 0.00 C ATOM 399 C LYS A 42 -2.470 0.090 1.670 1.00 0.00 C ATOM 400 O LYS A 42 -3.200 0.650 0.850 1.00 0.00 O ATOM 401 CB LYS A 42 -3.610 0.930 3.750 1.00 0.00 C ATOM 402 CG LYS A 42 -3.870 0.010 4.940 1.00 0.00 C ATOM 403 CD LYS A 42 -5.220 0.380 5.560 1.00 0.00 C ATOM 404 CE LYS A 42 -5.550 -0.450 6.800 1.00 0.00 C ATOM 405 NZ LYS A 42 -4.590 -0.130 7.870 1.00 0.00 N ATOM 0 H LYS A 42 -1.899 2.576 2.448 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.748 -0.146 3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.626 1.969 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -4.408 0.816 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.874 -1.032 4.619 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.074 0.113 5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.215 1.437 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.006 0.243 4.817 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.566 -0.239 7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.506 -1.513 6.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.934 -0.517 8.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.665 -0.549 7.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.492 0.902 7.951 1.00 0.00 H new ATOM 410 N CYS A 43 -1.730 -0.960 1.360 1.00 0.00 N ATOM 411 CA CYS A 43 -1.680 -1.530 0.010 1.00 0.00 C ATOM 412 C CYS A 43 -2.810 -2.520 -0.290 1.00 0.00 C ATOM 413 O CYS A 43 -3.400 -3.120 0.610 1.00 0.00 O ATOM 414 CB CYS A 43 -0.310 -2.160 -0.220 1.00 0.00 C ATOM 415 SG CYS A 43 0.960 -0.850 -0.320 1.00 0.00 S ATOM 0 H CYS A 43 -1.142 -1.449 2.035 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.835 -0.710 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.074 -2.848 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.317 -2.744 -1.140 1.00 0.00 H new ATOM 417 N MET A 44 -3.030 -2.670 -1.590 1.00 0.00 N ATOM 418 CA MET A 44 -4.200 -3.370 -2.140 1.00 0.00 C ATOM 419 C MET A 44 -3.780 -4.590 -2.960 1.00 0.00 C ATOM 420 O MET A 44 -2.890 -4.530 -3.810 1.00 0.00 O ATOM 421 CB MET A 44 -5.000 -2.430 -3.050 1.00 0.00 C ATOM 422 CG MET A 44 -5.270 -1.050 -2.430 1.00 0.00 C ATOM 423 SD MET A 44 -6.320 0.050 -3.440 1.00 0.00 S ATOM 424 CE MET A 44 -7.860 -0.850 -3.480 1.00 0.00 C ATOM 0 H MET A 44 -2.399 -2.308 -2.305 1.00 0.00 H new ATOM 0 HA MET A 44 -4.812 -3.694 -1.298 1.00 0.00 H new ATOM 0 HB2 MET A 44 -4.458 -2.298 -3.987 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.952 -2.900 -3.296 1.00 0.00 H new ATOM 0 HG2 MET A 44 -5.744 -1.190 -1.458 1.00 0.00 H new ATOM 0 HG3 MET A 44 -4.316 -0.555 -2.251 1.00 0.00 H new ATOM 0 HE1 MET A 44 -8.667 -0.178 -3.773 1.00 0.00 H new ATOM 0 HE2 MET A 44 -7.787 -1.665 -4.200 1.00 0.00 H new ATOM 0 HE3 MET A 44 -8.069 -1.258 -2.491 1.00 0.00 H new ATOM 426 N ARG A 45 -4.430 -5.700 -2.640 1.00 0.00 N ATOM 427 CA ARG A 45 -4.470 -6.880 -3.530 1.00 0.00 C ATOM 428 C ARG A 45 -5.710 -7.740 -3.290 1.00 0.00 C ATOM 429 O ARG A 45 -6.330 -7.720 -2.220 1.00 0.00 O ATOM 430 CB ARG A 45 -3.210 -7.760 -3.470 1.00 0.00 C ATOM 431 CG ARG A 45 -3.110 -8.670 -2.250 1.00 0.00 C ATOM 432 CD ARG A 45 -2.190 -9.850 -2.520 1.00 0.00 C ATOM 433 NE ARG A 45 -2.200 -10.680 -1.310 1.00 0.00 N ATOM 434 CZ ARG A 45 -1.140 -11.230 -0.720 1.00 0.00 C ATOM 435 NH1 ARG A 45 0.050 -11.270 -1.310 1.00 0.00 N ATOM 436 NH2 ARG A 45 -1.280 -11.890 0.420 1.00 0.00 N ATOM 0 H ARG A 45 -4.944 -5.820 -1.767 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.514 -6.456 -4.533 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.175 -8.377 -4.368 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.333 -7.113 -3.493 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.737 -8.101 -1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.102 -9.033 -1.981 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.535 -10.420 -3.383 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.180 -9.509 -2.747 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.108 -10.853 -0.878 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.171 -10.872 -2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.842 -11.698 -0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.201 -11.978 0.848 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.466 -12.310 0.869 1.00 0.00 H new ATOM 443 N ARG A 46 -6.080 -8.440 -4.350 1.00 0.00 N ATOM 444 CA ARG A 46 -7.060 -9.540 -4.310 1.00 0.00 C ATOM 445 C ARG A 46 -6.730 -10.610 -3.260 1.00 0.00 C ATOM 446 O ARG A 46 -5.590 -11.060 -3.110 1.00 0.00 O ATOM 447 CB ARG A 46 -7.160 -10.240 -5.670 1.00 0.00 C ATOM 448 CG ARG A 46 -8.270 -9.670 -6.560 1.00 0.00 C ATOM 449 CD ARG A 46 -8.130 -8.180 -6.900 1.00 0.00 C ATOM 450 NE ARG A 46 -6.790 -7.910 -7.450 1.00 0.00 N ATOM 451 CZ ARG A 46 -5.980 -6.910 -7.110 1.00 0.00 C ATOM 452 NH1 ARG A 46 -6.340 -5.940 -6.280 1.00 0.00 N ATOM 453 NH2 ARG A 46 -4.780 -6.820 -7.660 1.00 0.00 N ATOM 0 H ARG A 46 -5.708 -8.265 -5.283 1.00 0.00 H new ATOM 0 HA ARG A 46 -8.005 -9.067 -4.043 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.205 -10.151 -6.189 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.339 -11.303 -5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.297 -10.238 -7.490 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.228 -9.825 -6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -8.893 -7.891 -7.622 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.293 -7.578 -6.006 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.449 -8.554 -8.163 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.275 -5.939 -5.871 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.682 -5.195 -6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.478 -7.516 -8.342 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.157 -6.055 -7.402 1.00 0.00 H new ATOM 460 N CYS A 47 -7.770 -10.930 -2.520 1.00 0.00 N ATOM 461 CA CYS A 47 -7.760 -11.970 -1.480 1.00 0.00 C ATOM 462 C CYS A 47 -9.080 -12.770 -1.400 1.00 0.00 C ATOM 463 O CYS A 47 -9.300 -13.570 -2.330 1.00 0.00 O ATOM 464 CB CYS A 47 -7.340 -11.330 -0.150 1.00 0.00 C ATOM 465 SG CYS A 47 -8.440 -9.970 0.400 1.00 0.00 S ATOM 466 OXT CYS A 47 -9.890 -12.510 -0.480 1.00 0.00 O ATOM 0 H CYS A 47 -8.675 -10.470 -2.617 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.025 -12.730 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.317 -12.100 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.325 -10.946 -0.247 1.00 0.00 H new TER 468 CYS A 47