USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 98 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 LYS N :NH3+ -163:sc= 0 (180deg=-0.223) USER MOD Single : A 1 LYS NZ :NH3+ 140:sc= -0.671 (180deg=-2.86!) USER MOD Single : A 7 SER OG : rot 69:sc= -0.122 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.139 K(o=-0.14,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.11 K(o=-1.1,f=-5.6!) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.498 X(o=-0.5,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.230 3.990 10.420 1.00 0.00 N ATOM 2 CA LYS A 1 11.790 4.120 10.730 1.00 0.00 C ATOM 3 C LYS A 1 10.850 3.730 9.590 1.00 0.00 C ATOM 4 O LYS A 1 10.970 4.180 8.450 1.00 0.00 O ATOM 5 CB LYS A 1 11.460 5.520 11.260 1.00 0.00 C ATOM 6 CG LYS A 1 12.080 5.730 12.650 1.00 0.00 C ATOM 7 CD LYS A 1 11.760 7.070 13.320 1.00 0.00 C ATOM 8 CE LYS A 1 12.590 8.240 12.780 1.00 0.00 C ATOM 9 NZ LYS A 1 12.140 8.570 11.420 1.00 0.00 N ATOM 0 H1 LYS A 1 13.777 3.991 11.305 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.396 3.098 9.911 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.531 4.789 9.826 1.00 0.00 H new ATOM 0 HA LYS A 1 11.605 3.386 11.515 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.837 6.275 10.570 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.379 5.649 11.314 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.742 4.927 13.304 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.163 5.636 12.564 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.702 7.292 13.182 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.930 6.980 14.393 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.483 9.108 13.431 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.648 7.977 12.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.127 9.603 11.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.791 8.149 10.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.183 8.192 11.270 1.00 0.00 H new ATOM 16 N ILE A 2 9.980 2.800 9.940 1.00 0.00 N ATOM 17 CA ILE A 2 8.990 2.240 9.000 1.00 0.00 C ATOM 18 C ILE A 2 7.690 3.040 9.080 1.00 0.00 C ATOM 19 O ILE A 2 6.940 2.980 10.050 1.00 0.00 O ATOM 20 CB ILE A 2 8.770 0.720 9.220 1.00 0.00 C ATOM 21 CG1 ILE A 2 10.090 -0.070 9.250 1.00 0.00 C ATOM 22 CG2 ILE A 2 7.790 0.140 8.200 1.00 0.00 C ATOM 23 CD1 ILE A 2 11.010 0.070 8.030 1.00 0.00 C ATOM 0 H ILE A 2 9.929 2.404 10.878 1.00 0.00 H new ATOM 0 HA ILE A 2 9.382 2.334 7.987 1.00 0.00 H new ATOM 0 HB ILE A 2 8.321 0.611 10.207 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.649 0.237 10.134 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.851 -1.126 9.375 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.661 -0.926 8.385 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.828 0.644 8.293 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.182 0.289 7.194 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.904 -0.536 8.177 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.485 -0.269 7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 2 11.296 1.115 7.908 1.00 0.00 H new ATOM 25 N CYS A 3 7.580 3.880 8.070 1.00 0.00 N ATOM 26 CA CYS A 3 6.350 4.620 7.760 1.00 0.00 C ATOM 27 C CYS A 3 5.390 3.710 7.000 1.00 0.00 C ATOM 28 O CYS A 3 5.770 2.960 6.110 1.00 0.00 O ATOM 29 CB CYS A 3 6.650 5.850 6.920 1.00 0.00 C ATOM 30 SG CYS A 3 7.310 7.260 7.870 1.00 0.00 S ATOM 0 H CYS A 3 8.347 4.078 7.427 1.00 0.00 H new ATOM 0 HA CYS A 3 5.897 4.944 8.697 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.367 5.581 6.145 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.736 6.163 6.414 1.00 0.00 H new ATOM 32 N ARG A 4 4.200 3.680 7.580 1.00 0.00 N ATOM 33 CA ARG A 4 3.080 2.840 7.140 1.00 0.00 C ATOM 34 C ARG A 4 1.840 3.720 7.000 1.00 0.00 C ATOM 35 O ARG A 4 1.490 4.450 7.920 1.00 0.00 O ATOM 36 CB ARG A 4 2.830 1.770 8.200 1.00 0.00 C ATOM 37 CG ARG A 4 3.930 0.710 8.110 1.00 0.00 C ATOM 38 CD ARG A 4 3.600 -0.260 6.980 1.00 0.00 C ATOM 39 NE ARG A 4 3.000 -1.430 7.640 1.00 0.00 N ATOM 40 CZ ARG A 4 2.280 -2.390 7.070 1.00 0.00 C ATOM 41 NH1 ARG A 4 2.050 -2.420 5.770 1.00 0.00 N ATOM 42 NH2 ARG A 4 1.600 -3.220 7.850 1.00 0.00 N ATOM 0 H ARG A 4 3.973 4.253 8.393 1.00 0.00 H new ATOM 0 HA ARG A 4 3.305 2.366 6.185 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.821 2.219 9.193 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.853 1.312 8.049 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.895 1.184 7.928 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.012 0.172 9.055 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.908 0.187 6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.496 -0.537 6.425 1.00 0.00 H new ATOM 0 HE ARG A 4 3.154 -1.513 8.645 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.430 -1.690 5.168 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.492 -3.173 5.368 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.637 -3.113 8.864 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.040 -3.965 7.436 1.00 0.00 H new ATOM 49 N ARG A 5 1.350 3.760 5.770 1.00 0.00 N ATOM 50 CA ARG A 5 0.140 4.550 5.470 1.00 0.00 C ATOM 51 C ARG A 5 -0.650 4.020 4.280 1.00 0.00 C ATOM 52 O ARG A 5 -0.110 3.380 3.370 1.00 0.00 O ATOM 53 CB ARG A 5 0.510 6.030 5.290 1.00 0.00 C ATOM 54 CG ARG A 5 -0.690 6.970 5.390 1.00 0.00 C ATOM 55 CD ARG A 5 -0.260 8.430 5.540 1.00 0.00 C ATOM 56 NE ARG A 5 0.240 8.670 6.910 1.00 0.00 N ATOM 57 CZ ARG A 5 -0.230 9.580 7.780 1.00 0.00 C ATOM 58 NH1 ARG A 5 -1.160 10.460 7.460 1.00 0.00 N ATOM 59 NH2 ARG A 5 0.240 9.620 9.020 1.00 0.00 N ATOM 0 H ARG A 5 1.753 3.270 4.971 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.528 4.451 6.326 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.244 6.308 6.046 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.986 6.163 4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.310 6.864 4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.306 6.683 6.243 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.518 8.665 4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.102 9.089 5.330 1.00 0.00 H new ATOM 0 HE ARG A 5 1.017 8.089 7.226 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.552 10.468 6.519 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.486 11.132 8.154 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.959 8.959 9.314 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.118 10.311 9.679 1.00 0.00 H new ATOM 66 N ARG A 6 -1.950 4.020 4.530 1.00 0.00 N ATOM 67 CA ARG A 6 -3.020 3.810 3.540 1.00 0.00 C ATOM 68 C ARG A 6 -2.700 4.560 2.230 1.00 0.00 C ATOM 69 O ARG A 6 -2.540 5.780 2.220 1.00 0.00 O ATOM 70 CB ARG A 6 -4.300 4.340 4.180 1.00 0.00 C ATOM 71 CG ARG A 6 -5.570 3.890 3.460 1.00 0.00 C ATOM 72 CD ARG A 6 -5.790 2.380 3.620 1.00 0.00 C ATOM 73 NE ARG A 6 -6.910 1.930 2.790 1.00 0.00 N ATOM 74 CZ ARG A 6 -6.890 1.740 1.470 1.00 0.00 C ATOM 75 NH1 ARG A 6 -5.790 1.860 0.740 1.00 0.00 N ATOM 76 NH2 ARG A 6 -7.940 1.250 0.840 1.00 0.00 N ATOM 0 H ARG A 6 -2.315 4.173 5.470 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.123 2.757 3.278 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.343 4.009 5.218 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.266 5.429 4.194 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.429 4.430 3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.500 4.140 2.401 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.884 1.843 3.339 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.988 2.145 4.666 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.791 1.744 3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.907 2.108 1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.827 1.704 -0.267 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.783 1.011 1.363 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.909 1.110 -0.170 1.00 0.00 H new ATOM 83 N SER A 7 -2.650 3.790 1.150 1.00 0.00 N ATOM 84 CA SER A 7 -2.210 4.250 -0.190 1.00 0.00 C ATOM 85 C SER A 7 -2.950 5.470 -0.770 1.00 0.00 C ATOM 86 O SER A 7 -2.410 6.190 -1.600 1.00 0.00 O ATOM 87 CB SER A 7 -2.320 3.110 -1.200 1.00 0.00 C ATOM 88 OG SER A 7 -3.690 2.700 -1.330 1.00 0.00 O ATOM 0 H SER A 7 -2.917 2.806 1.167 1.00 0.00 H new ATOM 0 HA SER A 7 -1.181 4.571 -0.027 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.935 3.432 -2.168 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.709 2.267 -0.878 1.00 0.00 H new ATOM 0 HG SER A 7 -4.203 3.409 -1.771 1.00 0.00 H new ATOM 91 N ALA A 8 -4.230 5.560 -0.410 1.00 0.00 N ATOM 92 CA ALA A 8 -5.200 6.600 -0.840 1.00 0.00 C ATOM 93 C ALA A 8 -5.640 6.530 -2.310 1.00 0.00 C ATOM 94 O ALA A 8 -6.840 6.520 -2.590 1.00 0.00 O ATOM 95 CB ALA A 8 -4.740 8.010 -0.470 1.00 0.00 C ATOM 0 H ALA A 8 -4.653 4.880 0.222 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.097 6.362 -0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.482 8.735 -0.805 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.624 8.083 0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.785 8.219 -0.952 1.00 0.00 H new ATOM 97 N GLY A 9 -4.670 6.380 -3.220 1.00 0.00 N ATOM 98 CA GLY A 9 -4.900 6.230 -4.680 1.00 0.00 C ATOM 99 C GLY A 9 -5.640 4.930 -5.020 1.00 0.00 C ATOM 100 O GLY A 9 -6.620 4.930 -5.780 1.00 0.00 O ATOM 0 H GLY A 9 -3.682 6.358 -2.968 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.477 7.080 -5.044 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.942 6.248 -5.201 1.00 0.00 H new ATOM 102 N PHE A 10 -5.260 3.870 -4.320 1.00 0.00 N ATOM 103 CA PHE A 10 -5.840 2.530 -4.510 1.00 0.00 C ATOM 104 C PHE A 10 -6.990 2.360 -3.500 1.00 0.00 C ATOM 105 O PHE A 10 -6.820 1.880 -2.380 1.00 0.00 O ATOM 106 CB PHE A 10 -4.760 1.460 -4.320 1.00 0.00 C ATOM 107 CG PHE A 10 -5.100 0.080 -4.890 1.00 0.00 C ATOM 108 CD1 PHE A 10 -6.430 -0.330 -5.150 1.00 0.00 C ATOM 109 CD2 PHE A 10 -4.010 -0.770 -5.240 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.680 -1.560 -5.780 1.00 0.00 C ATOM 111 CE2 PHE A 10 -4.260 -2.010 -5.860 1.00 0.00 C ATOM 112 CZ PHE A 10 -5.590 -2.400 -6.130 1.00 0.00 C ATOM 0 H PHE A 10 -4.539 3.906 -3.600 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.232 2.417 -5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.839 1.810 -4.785 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.559 1.355 -3.254 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.255 0.305 -4.863 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.996 -0.464 -5.030 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.693 -1.865 -5.997 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.439 -2.659 -6.127 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.781 -3.349 -6.609 1.00 0.00 H new ATOM 114 N LYS A 11 -8.140 2.870 -3.920 1.00 0.00 N ATOM 115 CA LYS A 11 -9.390 2.800 -3.150 1.00 0.00 C ATOM 116 C LYS A 11 -10.050 1.420 -3.130 1.00 0.00 C ATOM 117 O LYS A 11 -10.400 0.850 -4.160 1.00 0.00 O ATOM 118 CB LYS A 11 -10.370 3.920 -3.530 1.00 0.00 C ATOM 119 CG LYS A 11 -10.370 4.290 -5.010 1.00 0.00 C ATOM 120 CD LYS A 11 -10.380 5.810 -5.120 1.00 0.00 C ATOM 121 CE LYS A 11 -9.770 6.250 -6.440 1.00 0.00 C ATOM 122 NZ LYS A 11 -10.840 6.790 -7.290 1.00 0.00 N ATOM 0 H LYS A 11 -8.240 3.351 -4.814 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.091 2.971 -2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.377 3.615 -3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.129 4.809 -2.947 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.490 3.879 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.243 3.867 -5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.403 6.180 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.821 6.245 -4.291 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.003 7.006 -6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.284 5.408 -6.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.439 7.097 -8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.555 6.054 -7.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.284 7.602 -6.816 1.00 0.00 H new ATOM 127 N GLY A 12 -9.750 0.810 -1.990 1.00 0.00 N ATOM 128 CA GLY A 12 -10.310 -0.460 -1.530 1.00 0.00 C ATOM 129 C GLY A 12 -9.530 -1.690 -2.020 1.00 0.00 C ATOM 130 O GLY A 12 -8.350 -1.830 -1.680 1.00 0.00 O ATOM 0 H GLY A 12 -9.080 1.203 -1.329 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.332 -0.464 -0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.343 -0.536 -1.870 1.00 0.00 H new ATOM 132 N PRO A 13 -10.170 -2.570 -2.810 1.00 0.00 N ATOM 133 CA PRO A 13 -9.690 -3.940 -3.110 1.00 0.00 C ATOM 134 C PRO A 13 -8.350 -4.120 -3.830 1.00 0.00 C ATOM 135 O PRO A 13 -8.240 -3.950 -5.040 1.00 0.00 O ATOM 136 CB PRO A 13 -10.840 -4.610 -3.870 1.00 0.00 C ATOM 137 CG PRO A 13 -11.570 -3.440 -4.530 1.00 0.00 C ATOM 138 CD PRO A 13 -11.470 -2.330 -3.490 1.00 0.00 C ATOM 0 HA PRO A 13 -9.441 -4.402 -2.155 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.471 -5.320 -4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.496 -5.163 -3.197 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.101 -3.153 -5.471 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.607 -3.688 -4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.497 -1.345 -3.957 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.300 -2.371 -2.785 1.00 0.00 H new ATOM 139 N CYS A 14 -7.470 -4.780 -3.090 1.00 0.00 N ATOM 140 CA CYS A 14 -6.210 -5.330 -3.620 1.00 0.00 C ATOM 141 C CYS A 14 -6.230 -6.860 -3.450 1.00 0.00 C ATOM 142 O CYS A 14 -6.830 -7.380 -2.510 1.00 0.00 O ATOM 143 CB CYS A 14 -4.990 -4.690 -2.940 1.00 0.00 C ATOM 144 SG CYS A 14 -4.970 -4.760 -1.120 1.00 0.00 S ATOM 0 H CYS A 14 -7.603 -4.955 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.124 -5.093 -4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.091 -5.180 -3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.934 -3.645 -3.245 1.00 0.00 H new ATOM 146 N MET A 15 -5.800 -7.540 -4.500 1.00 0.00 N ATOM 147 CA MET A 15 -5.690 -9.010 -4.470 1.00 0.00 C ATOM 148 C MET A 15 -4.280 -9.500 -4.130 1.00 0.00 C ATOM 149 O MET A 15 -4.090 -10.310 -3.220 1.00 0.00 O ATOM 150 CB MET A 15 -6.200 -9.600 -5.790 1.00 0.00 C ATOM 151 CG MET A 15 -7.730 -9.690 -5.840 1.00 0.00 C ATOM 152 SD MET A 15 -8.620 -8.100 -5.690 1.00 0.00 S ATOM 153 CE MET A 15 -9.770 -8.520 -4.400 1.00 0.00 C ATOM 0 H MET A 15 -5.521 -7.112 -5.383 1.00 0.00 H new ATOM 0 HA MET A 15 -6.322 -9.370 -3.658 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.848 -8.986 -6.619 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.776 -10.595 -5.928 1.00 0.00 H new ATOM 0 HG2 MET A 15 -8.018 -10.160 -6.781 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.064 -10.350 -5.039 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.399 -7.658 -4.178 1.00 0.00 H new ATOM 0 HE2 MET A 15 -10.395 -9.351 -4.726 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.221 -8.809 -3.504 1.00 0.00 H new ATOM 155 N SER A 16 -3.310 -8.840 -4.750 1.00 0.00 N ATOM 156 CA SER A 16 -1.880 -9.160 -4.590 1.00 0.00 C ATOM 157 C SER A 16 -1.120 -7.950 -4.040 1.00 0.00 C ATOM 158 O SER A 16 -1.410 -6.800 -4.380 1.00 0.00 O ATOM 159 CB SER A 16 -1.300 -9.570 -5.950 1.00 0.00 C ATOM 160 OG SER A 16 0.090 -9.890 -5.850 1.00 0.00 O ATOM 0 H SER A 16 -3.485 -8.061 -5.384 1.00 0.00 H new ATOM 0 HA SER A 16 -1.774 -9.983 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.846 -10.431 -6.335 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.438 -8.759 -6.665 1.00 0.00 H new ATOM 0 HG SER A 16 0.430 -10.149 -6.732 1.00 0.00 H new ATOM 163 N ASN A 17 -0.150 -8.270 -3.190 1.00 0.00 N ATOM 164 CA ASN A 17 0.880 -7.340 -2.690 1.00 0.00 C ATOM 165 C ASN A 17 1.470 -6.420 -3.770 1.00 0.00 C ATOM 166 O ASN A 17 1.440 -5.190 -3.630 1.00 0.00 O ATOM 167 CB ASN A 17 2.020 -8.150 -2.070 1.00 0.00 C ATOM 168 CG ASN A 17 1.620 -8.810 -0.740 1.00 0.00 C ATOM 169 OD1 ASN A 17 0.460 -8.890 -0.350 1.00 0.00 O ATOM 170 ND2 ASN A 17 2.600 -9.290 -0.010 1.00 0.00 N ATOM 0 H ASN A 17 -0.048 -9.212 -2.812 1.00 0.00 H new ATOM 0 HA ASN A 17 0.386 -6.697 -1.961 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.338 -8.920 -2.773 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.877 -7.497 -1.904 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.399 -9.732 0.887 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.563 -9.221 -0.340 1.00 0.00 H new ATOM 174 N LYS A 18 1.730 -7.020 -4.930 1.00 0.00 N ATOM 175 CA LYS A 18 2.260 -6.330 -6.120 1.00 0.00 C ATOM 176 C LYS A 18 1.330 -5.210 -6.610 1.00 0.00 C ATOM 177 O LYS A 18 1.780 -4.080 -6.800 1.00 0.00 O ATOM 178 CB LYS A 18 2.450 -7.370 -7.230 1.00 0.00 C ATOM 179 CG LYS A 18 3.890 -7.390 -7.760 1.00 0.00 C ATOM 180 CD LYS A 18 4.230 -6.130 -8.550 1.00 0.00 C ATOM 181 CE LYS A 18 5.600 -6.250 -9.210 1.00 0.00 C ATOM 182 NZ LYS A 18 5.750 -5.130 -10.140 1.00 0.00 N ATOM 0 H LYS A 18 1.578 -8.018 -5.079 1.00 0.00 H new ATOM 0 HA LYS A 18 3.207 -5.860 -5.854 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.190 -8.358 -6.849 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.765 -7.154 -8.050 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.582 -7.490 -6.924 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.029 -8.264 -8.396 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.470 -5.958 -9.312 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.217 -5.266 -7.886 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.389 -6.230 -8.458 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.687 -7.199 -9.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.678 -5.187 -10.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.999 -5.172 -10.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.679 -4.233 -9.618 1.00 0.00 H new ATOM 187 N ASN A 19 0.020 -5.480 -6.590 1.00 0.00 N ATOM 188 CA ASN A 19 -1.020 -4.510 -7.010 1.00 0.00 C ATOM 189 C ASN A 19 -1.010 -3.260 -6.120 1.00 0.00 C ATOM 190 O ASN A 19 -0.940 -2.140 -6.620 1.00 0.00 O ATOM 191 CB ASN A 19 -2.410 -5.160 -6.950 1.00 0.00 C ATOM 192 CG ASN A 19 -2.580 -6.360 -7.890 1.00 0.00 C ATOM 193 OD1 ASN A 19 -2.990 -7.430 -7.480 1.00 0.00 O ATOM 194 ND2 ASN A 19 -2.300 -6.180 -9.160 1.00 0.00 N ATOM 0 H ASN A 19 -0.358 -6.376 -6.283 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.796 -4.212 -8.034 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.605 -5.483 -5.927 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.161 -4.410 -7.196 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.425 -6.945 -9.823 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.957 -5.275 -9.483 1.00 0.00 H new ATOM 198 N CYS A 20 -0.970 -3.490 -4.810 1.00 0.00 N ATOM 199 CA CYS A 20 -0.860 -2.420 -3.800 1.00 0.00 C ATOM 200 C CYS A 20 0.440 -1.600 -3.950 1.00 0.00 C ATOM 201 O CYS A 20 0.390 -0.380 -4.150 1.00 0.00 O ATOM 202 CB CYS A 20 -1.000 -3.040 -2.400 1.00 0.00 C ATOM 203 SG CYS A 20 -0.980 -1.800 -1.060 1.00 0.00 S ATOM 0 H CYS A 20 -1.013 -4.427 -4.409 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.669 -1.706 -3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.932 -3.604 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.189 -3.750 -2.241 1.00 0.00 H new ATOM 205 N ALA A 21 1.570 -2.310 -4.000 1.00 0.00 N ATOM 206 CA ALA A 21 2.910 -1.730 -4.210 1.00 0.00 C ATOM 207 C ALA A 21 3.070 -0.930 -5.510 1.00 0.00 C ATOM 208 O ALA A 21 3.710 0.120 -5.500 1.00 0.00 O ATOM 209 CB ALA A 21 3.960 -2.850 -4.170 1.00 0.00 C ATOM 0 H ALA A 21 1.585 -3.324 -3.894 1.00 0.00 H new ATOM 0 HA ALA A 21 3.054 -1.013 -3.401 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.952 -2.425 -4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.926 -3.347 -3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.749 -3.575 -4.956 1.00 0.00 H new ATOM 211 N GLN A 22 2.460 -1.400 -6.590 1.00 0.00 N ATOM 212 CA GLN A 22 2.420 -0.750 -7.910 1.00 0.00 C ATOM 213 C GLN A 22 2.050 0.740 -7.830 1.00 0.00 C ATOM 214 O GLN A 22 2.840 1.620 -8.160 1.00 0.00 O ATOM 215 CB GLN A 22 1.360 -1.490 -8.730 1.00 0.00 C ATOM 216 CG GLN A 22 1.840 -1.910 -10.120 1.00 0.00 C ATOM 217 CD GLN A 22 0.650 -2.370 -10.970 1.00 0.00 C ATOM 218 OE1 GLN A 22 -0.210 -3.120 -10.450 1.00 0.00 O flip ATOM 219 NE2 GLN A 22 0.610 -1.920 -12.130 1.00 0.00 N flip ATOM 0 H GLN A 22 1.954 -2.285 -6.578 1.00 0.00 H new ATOM 0 HA GLN A 22 3.411 -0.798 -8.362 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.043 -2.377 -8.181 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.484 -0.851 -8.836 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.344 -1.075 -10.607 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.569 -2.716 -10.034 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.358 -1.314 -12.468 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.171 -2.157 -12.742 1.00 0.00 H new ATOM 221 N VAL A 23 0.870 0.990 -7.260 1.00 0.00 N ATOM 222 CA VAL A 23 0.320 2.330 -6.990 1.00 0.00 C ATOM 223 C VAL A 23 1.280 3.150 -6.100 1.00 0.00 C ATOM 224 O VAL A 23 1.740 4.220 -6.480 1.00 0.00 O ATOM 225 CB VAL A 23 -1.070 2.170 -6.340 1.00 0.00 C ATOM 226 CG1 VAL A 23 -1.740 3.500 -5.980 1.00 0.00 C ATOM 227 CG2 VAL A 23 -2.030 1.460 -7.290 1.00 0.00 C ATOM 0 H VAL A 23 0.245 0.242 -6.961 1.00 0.00 H new ATOM 0 HA VAL A 23 0.212 2.883 -7.923 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.884 1.600 -5.430 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.713 3.307 -5.528 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.113 4.044 -5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.872 4.097 -6.882 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.005 1.357 -6.813 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.134 2.043 -8.205 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.638 0.472 -7.532 1.00 0.00 H new ATOM 229 N CYS A 24 1.770 2.490 -5.060 1.00 0.00 N ATOM 230 CA CYS A 24 2.630 3.110 -4.040 1.00 0.00 C ATOM 231 C CYS A 24 4.040 3.500 -4.490 1.00 0.00 C ATOM 232 O CYS A 24 4.530 4.560 -4.120 1.00 0.00 O ATOM 233 CB CYS A 24 2.620 2.220 -2.810 1.00 0.00 C ATOM 234 SG CYS A 24 0.960 2.340 -2.080 1.00 0.00 S ATOM 0 H CYS A 24 1.585 1.501 -4.892 1.00 0.00 H new ATOM 0 HA CYS A 24 2.202 4.086 -3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.849 1.189 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.379 2.540 -2.096 1.00 0.00 H new ATOM 236 N GLN A 25 4.620 2.720 -5.400 1.00 0.00 N ATOM 237 CA GLN A 25 5.900 3.070 -6.060 1.00 0.00 C ATOM 238 C GLN A 25 5.790 4.320 -6.940 1.00 0.00 C ATOM 239 O GLN A 25 6.640 5.210 -6.860 1.00 0.00 O ATOM 240 CB GLN A 25 6.390 1.870 -6.880 1.00 0.00 C ATOM 241 CG GLN A 25 6.810 0.740 -5.940 1.00 0.00 C ATOM 242 CD GLN A 25 7.140 -0.520 -6.740 1.00 0.00 C ATOM 243 OE1 GLN A 25 8.320 -0.650 -7.120 1.00 0.00 O ATOM 244 NE2 GLN A 25 6.200 -1.320 -6.960 1.00 0.00 N ATOM 0 H GLN A 25 4.228 1.830 -5.707 1.00 0.00 H new ATOM 0 HA GLN A 25 6.624 3.308 -5.281 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.600 1.526 -7.547 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.231 2.165 -7.508 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.678 1.047 -5.357 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.008 0.530 -5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.266 -1.120 -6.603 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.370 -2.171 -7.496 1.00 0.00 H new ATOM 246 N GLN A 26 4.670 4.430 -7.650 1.00 0.00 N ATOM 247 CA GLN A 26 4.290 5.650 -8.400 1.00 0.00 C ATOM 248 C GLN A 26 4.050 6.830 -7.440 1.00 0.00 C ATOM 249 O GLN A 26 4.390 7.970 -7.730 1.00 0.00 O ATOM 250 CB GLN A 26 3.020 5.280 -9.190 1.00 0.00 C ATOM 251 CG GLN A 26 2.450 6.410 -10.040 1.00 0.00 C ATOM 252 CD GLN A 26 1.060 6.030 -10.550 1.00 0.00 C ATOM 253 OE1 GLN A 26 0.120 6.120 -9.730 1.00 0.00 O ATOM 254 NE2 GLN A 26 0.970 5.650 -11.730 1.00 0.00 N ATOM 0 H GLN A 26 3.988 3.676 -7.729 1.00 0.00 H new ATOM 0 HA GLN A 26 5.082 5.975 -9.075 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.245 4.433 -9.838 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.255 4.949 -8.488 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.393 7.326 -9.451 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.112 6.613 -10.882 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.802 5.613 -12.319 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.064 5.375 -12.110 1.00 0.00 H new ATOM 256 N GLU A 27 3.430 6.520 -6.300 1.00 0.00 N ATOM 257 CA GLU A 27 3.100 7.470 -5.220 1.00 0.00 C ATOM 258 C GLU A 27 4.170 7.830 -4.180 1.00 0.00 C ATOM 259 O GLU A 27 3.880 8.490 -3.170 1.00 0.00 O ATOM 260 CB GLU A 27 1.860 6.910 -4.530 1.00 0.00 C ATOM 261 CG GLU A 27 0.650 7.400 -5.310 1.00 0.00 C ATOM 262 CD GLU A 27 -0.590 7.040 -4.510 1.00 0.00 C ATOM 263 OE1 GLU A 27 -1.020 5.900 -4.420 1.00 0.00 O ATOM 264 OE2 GLU A 27 -1.170 8.040 -3.890 1.00 0.00 O ATOM 0 H GLU A 27 3.130 5.568 -6.090 1.00 0.00 H new ATOM 0 HA GLU A 27 2.966 8.433 -5.714 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.890 5.821 -4.511 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.812 7.246 -3.494 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.706 8.477 -5.466 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.617 6.937 -6.296 1.00 0.00 H new ATOM 266 N GLY A 28 5.390 7.350 -4.400 1.00 0.00 N ATOM 267 CA GLY A 28 6.580 7.700 -3.600 1.00 0.00 C ATOM 268 C GLY A 28 6.710 6.930 -2.280 1.00 0.00 C ATOM 269 O GLY A 28 7.370 7.410 -1.360 1.00 0.00 O ATOM 0 H GLY A 28 5.593 6.692 -5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.472 7.519 -4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.554 8.768 -3.382 1.00 0.00 H new ATOM 271 N TRP A 29 6.160 5.720 -2.240 1.00 0.00 N ATOM 272 CA TRP A 29 6.320 4.760 -1.140 1.00 0.00 C ATOM 273 C TRP A 29 7.170 3.600 -1.670 1.00 0.00 C ATOM 274 O TRP A 29 6.910 3.080 -2.760 1.00 0.00 O ATOM 275 CB TRP A 29 4.960 4.210 -0.690 1.00 0.00 C ATOM 276 CG TRP A 29 4.100 5.240 0.040 1.00 0.00 C ATOM 277 CD1 TRP A 29 3.500 6.300 -0.510 1.00 0.00 C ATOM 278 CD2 TRP A 29 4.050 5.420 1.420 1.00 0.00 C ATOM 279 NE1 TRP A 29 3.130 7.160 0.430 1.00 0.00 N ATOM 280 CE2 TRP A 29 3.460 6.680 1.630 1.00 0.00 C ATOM 281 CE3 TRP A 29 4.500 4.650 2.510 1.00 0.00 C ATOM 282 CZ2 TRP A 29 3.350 7.210 2.930 1.00 0.00 C ATOM 283 CZ3 TRP A 29 4.380 5.170 3.810 1.00 0.00 C ATOM 284 CH2 TRP A 29 3.820 6.450 4.020 1.00 0.00 C ATOM 0 H TRP A 29 5.571 5.365 -2.993 1.00 0.00 H new ATOM 0 HA TRP A 29 6.789 5.251 -0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.417 3.847 -1.562 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.121 3.353 -0.036 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.339 6.437 -1.569 1.00 0.00 H new ATOM 0 HE1 TRP A 29 2.664 8.052 0.261 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.931 3.673 2.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 2.912 8.184 3.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 4.718 4.587 4.654 1.00 0.00 H new ATOM 0 HH2 TRP A 29 3.752 6.848 5.022 1.00 0.00 H new ATOM 287 N GLY A 30 8.040 3.100 -0.790 1.00 0.00 N ATOM 288 CA GLY A 30 9.020 2.030 -1.080 1.00 0.00 C ATOM 289 C GLY A 30 8.400 0.620 -1.090 1.00 0.00 C ATOM 290 O GLY A 30 8.940 -0.310 -0.510 1.00 0.00 O ATOM 0 H GLY A 30 8.090 3.432 0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.482 2.223 -2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.815 2.064 -0.335 1.00 0.00 H new ATOM 292 N GLY A 31 7.210 0.560 -1.680 1.00 0.00 N ATOM 293 CA GLY A 31 6.400 -0.650 -1.850 1.00 0.00 C ATOM 294 C GLY A 31 5.130 -0.540 -1.000 1.00 0.00 C ATOM 295 O GLY A 31 4.780 0.510 -0.470 1.00 0.00 O ATOM 0 H GLY A 31 6.761 1.388 -2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.137 -0.780 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.973 -1.529 -1.554 1.00 0.00 H new ATOM 297 N GLY A 32 4.530 -1.710 -0.810 1.00 0.00 N ATOM 298 CA GLY A 32 3.350 -1.870 0.050 1.00 0.00 C ATOM 299 C GLY A 32 2.750 -3.250 -0.140 1.00 0.00 C ATOM 300 O GLY A 32 3.020 -3.960 -1.110 1.00 0.00 O ATOM 0 H GLY A 32 4.843 -2.578 -1.245 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.629 -1.727 1.094 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.610 -1.107 -0.190 1.00 0.00 H new ATOM 302 N ASN A 33 1.870 -3.560 0.800 1.00 0.00 N ATOM 303 CA ASN A 33 1.150 -4.840 0.760 1.00 0.00 C ATOM 304 C ASN A 33 -0.350 -4.710 1.010 1.00 0.00 C ATOM 305 O ASN A 33 -0.880 -3.710 1.520 1.00 0.00 O ATOM 306 CB ASN A 33 1.760 -5.970 1.610 1.00 0.00 C ATOM 307 CG ASN A 33 2.830 -5.540 2.610 1.00 0.00 C ATOM 308 OD1 ASN A 33 4.000 -5.410 2.300 1.00 0.00 O ATOM 309 ND2 ASN A 33 2.400 -5.190 3.810 1.00 0.00 N ATOM 0 H ASN A 33 1.634 -2.960 1.590 1.00 0.00 H new ATOM 0 HA ASN A 33 1.285 -5.150 -0.276 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.956 -6.464 2.156 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.193 -6.712 0.939 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.052 -4.804 4.493 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.416 -5.306 4.053 1.00 0.00 H new ATOM 313 N CYS A 34 -0.980 -5.780 0.560 1.00 0.00 N ATOM 314 CA CYS A 34 -2.420 -5.960 0.640 1.00 0.00 C ATOM 315 C CYS A 34 -2.740 -6.590 2.000 1.00 0.00 C ATOM 316 O CYS A 34 -2.280 -7.680 2.330 1.00 0.00 O ATOM 317 CB CYS A 34 -2.860 -6.850 -0.520 1.00 0.00 C ATOM 318 SG CYS A 34 -4.670 -6.730 -0.680 1.00 0.00 S ATOM 0 H CYS A 34 -0.497 -6.563 0.120 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.957 -5.015 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.376 -6.536 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.563 -7.883 -0.340 1.00 0.00 H new ATOM 320 N ASP A 35 -3.340 -5.750 2.820 1.00 0.00 N ATOM 321 CA ASP A 35 -3.590 -6.040 4.250 1.00 0.00 C ATOM 322 C ASP A 35 -5.030 -6.470 4.580 1.00 0.00 C ATOM 323 O ASP A 35 -6.000 -6.120 3.910 1.00 0.00 O ATOM 324 CB ASP A 35 -3.250 -4.800 5.080 1.00 0.00 C ATOM 325 CG ASP A 35 -1.800 -4.740 5.560 1.00 0.00 C ATOM 326 OD1 ASP A 35 -0.880 -4.910 4.730 1.00 0.00 O ATOM 327 OD2 ASP A 35 -1.640 -4.540 6.790 1.00 0.00 O ATOM 0 H ASP A 35 -3.677 -4.833 2.526 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.953 -6.890 4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.460 -3.911 4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.909 -4.767 5.948 1.00 0.00 H new ATOM 329 N GLY A 36 -5.080 -7.370 5.560 1.00 0.00 N ATOM 330 CA GLY A 36 -6.290 -7.710 6.330 1.00 0.00 C ATOM 331 C GLY A 36 -7.440 -8.230 5.460 1.00 0.00 C ATOM 332 O GLY A 36 -7.230 -9.220 4.760 1.00 0.00 O ATOM 0 H GLY A 36 -4.261 -7.902 5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.038 -8.465 7.074 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.626 -6.827 6.873 1.00 0.00 H new ATOM 334 N PRO A 37 -8.590 -7.530 5.420 1.00 0.00 N ATOM 335 CA PRO A 37 -9.760 -7.950 4.620 1.00 0.00 C ATOM 336 C PRO A 37 -9.610 -7.750 3.100 1.00 0.00 C ATOM 337 O PRO A 37 -10.610 -7.680 2.390 1.00 0.00 O ATOM 338 CB PRO A 37 -10.910 -7.130 5.200 1.00 0.00 C ATOM 339 CG PRO A 37 -10.240 -5.830 5.640 1.00 0.00 C ATOM 340 CD PRO A 37 -8.890 -6.300 6.180 1.00 0.00 C ATOM 0 HA PRO A 37 -9.914 -9.027 4.694 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.687 -6.949 4.458 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.383 -7.641 6.039 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.122 -5.136 4.808 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.822 -5.315 6.404 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.119 -5.544 6.031 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.939 -6.498 7.251 1.00 0.00 H new ATOM 341 N PHE A 38 -8.370 -7.520 2.640 1.00 0.00 N ATOM 342 CA PHE A 38 -7.940 -7.380 1.230 1.00 0.00 C ATOM 343 C PHE A 38 -8.420 -6.110 0.510 1.00 0.00 C ATOM 344 O PHE A 38 -7.760 -5.600 -0.390 1.00 0.00 O ATOM 345 CB PHE A 38 -8.220 -8.630 0.390 1.00 0.00 C ATOM 346 CG PHE A 38 -7.310 -9.790 0.820 1.00 0.00 C ATOM 347 CD1 PHE A 38 -5.960 -9.790 0.400 1.00 0.00 C ATOM 348 CD2 PHE A 38 -7.840 -10.870 1.560 1.00 0.00 C ATOM 349 CE1 PHE A 38 -5.140 -10.900 0.700 1.00 0.00 C ATOM 350 CE2 PHE A 38 -7.020 -11.980 1.860 1.00 0.00 C ATOM 351 CZ PHE A 38 -5.680 -11.990 1.420 1.00 0.00 C ATOM 0 H PHE A 38 -7.584 -7.419 3.283 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.860 -7.264 1.319 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -9.265 -8.921 0.500 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.060 -8.408 -0.665 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.559 -8.948 -0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.867 -10.847 1.895 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.108 -10.916 0.382 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.415 -12.814 2.421 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.056 -12.845 1.637 1.00 0.00 H new ATOM 353 N ARG A 39 -9.490 -5.530 1.020 1.00 0.00 N ATOM 354 CA ARG A 39 -9.970 -4.180 0.670 1.00 0.00 C ATOM 355 C ARG A 39 -9.150 -3.040 1.330 1.00 0.00 C ATOM 356 O ARG A 39 -9.630 -1.920 1.490 1.00 0.00 O ATOM 357 CB ARG A 39 -11.470 -4.080 0.960 1.00 0.00 C ATOM 358 CG ARG A 39 -12.360 -4.610 -0.180 1.00 0.00 C ATOM 359 CD ARG A 39 -12.330 -6.130 -0.410 1.00 0.00 C ATOM 360 NE ARG A 39 -13.010 -6.860 0.680 1.00 0.00 N ATOM 361 CZ ARG A 39 -14.310 -7.160 0.740 1.00 0.00 C ATOM 362 NH1 ARG A 39 -15.190 -6.780 -0.180 1.00 0.00 N ATOM 363 NH2 ARG A 39 -14.770 -7.930 1.720 1.00 0.00 N ATOM 0 H ARG A 39 -10.078 -5.990 1.714 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.812 -4.035 -0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.692 -4.636 1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.725 -3.038 1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -13.389 -4.314 0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.062 -4.117 -1.105 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.810 -6.364 -1.360 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.296 -6.467 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.430 -7.164 1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -14.883 -6.231 -0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -16.172 -7.038 -0.083 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -14.130 -8.292 2.427 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -15.763 -8.159 1.765 1.00 0.00 H new ATOM 370 N ARG A 40 -7.890 -3.340 1.610 1.00 0.00 N ATOM 371 CA ARG A 40 -6.930 -2.430 2.260 1.00 0.00 C ATOM 372 C ARG A 40 -5.540 -2.490 1.610 1.00 0.00 C ATOM 373 O ARG A 40 -4.820 -3.490 1.730 1.00 0.00 O ATOM 374 CB ARG A 40 -6.750 -2.770 3.730 1.00 0.00 C ATOM 375 CG ARG A 40 -7.160 -1.610 4.620 1.00 0.00 C ATOM 376 CD ARG A 40 -8.560 -1.900 5.180 1.00 0.00 C ATOM 377 NE ARG A 40 -9.520 -0.860 4.780 1.00 0.00 N ATOM 378 CZ ARG A 40 -10.030 0.070 5.590 1.00 0.00 C ATOM 379 NH1 ARG A 40 -9.680 0.140 6.870 1.00 0.00 N ATOM 380 NH2 ARG A 40 -11.090 0.750 5.210 1.00 0.00 N ATOM 0 H ARG A 40 -7.485 -4.250 1.388 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.352 -1.432 2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.345 -3.649 3.977 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.708 -3.027 3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.445 -1.485 5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.164 -0.679 4.052 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.903 -2.871 4.823 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.515 -1.957 6.268 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.820 -0.849 3.805 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.008 -0.526 7.252 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.083 0.860 7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.516 0.565 4.302 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.486 1.462 5.823 1.00 0.00 H new ATOM 387 N CYS A 41 -5.120 -1.330 1.110 1.00 0.00 N ATOM 388 CA CYS A 41 -3.780 -1.180 0.530 1.00 0.00 C ATOM 389 C CYS A 41 -2.920 -0.250 1.400 1.00 0.00 C ATOM 390 O CYS A 41 -3.080 0.970 1.420 1.00 0.00 O ATOM 391 CB CYS A 41 -3.880 -0.720 -0.920 1.00 0.00 C ATOM 392 SG CYS A 41 -2.270 -0.350 -1.710 1.00 0.00 S ATOM 0 H CYS A 41 -5.684 -0.480 1.093 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.277 -2.147 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.386 -1.492 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.505 0.172 -0.963 1.00 0.00 H new ATOM 394 N LYS A 42 -2.010 -0.890 2.110 1.00 0.00 N ATOM 395 CA LYS A 42 -1.120 -0.200 3.050 1.00 0.00 C ATOM 396 C LYS A 42 0.330 -0.300 2.590 1.00 0.00 C ATOM 397 O LYS A 42 0.860 -1.380 2.330 1.00 0.00 O ATOM 398 CB LYS A 42 -1.240 -0.780 4.450 1.00 0.00 C ATOM 399 CG LYS A 42 -2.440 -0.180 5.170 1.00 0.00 C ATOM 400 CD LYS A 42 -2.620 -1.010 6.430 1.00 0.00 C ATOM 401 CE LYS A 42 -3.150 -0.190 7.600 1.00 0.00 C ATOM 402 NZ LYS A 42 -4.560 0.170 7.410 1.00 0.00 N ATOM 0 H LYS A 42 -1.860 -1.898 2.058 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.423 0.847 3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.345 -1.863 4.394 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.330 -0.577 5.014 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.267 0.868 5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.332 -0.219 4.545 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.307 -1.831 6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.665 -1.456 6.707 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.040 -0.759 8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.554 0.716 7.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.889 0.727 8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.660 0.733 6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.131 -0.695 7.329 1.00 0.00 H new ATOM 407 N CYS A 43 0.900 0.890 2.530 1.00 0.00 N ATOM 408 CA CYS A 43 2.200 1.060 1.910 1.00 0.00 C ATOM 409 C CYS A 43 3.310 1.450 2.870 1.00 0.00 C ATOM 410 O CYS A 43 3.090 2.050 3.930 1.00 0.00 O ATOM 411 CB CYS A 43 2.030 1.970 0.700 1.00 0.00 C ATOM 412 SG CYS A 43 1.090 1.020 -0.550 1.00 0.00 S ATOM 0 H CYS A 43 0.487 1.746 2.900 1.00 0.00 H new ATOM 0 HA CYS A 43 2.563 0.093 1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.498 2.881 0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.000 2.274 0.306 1.00 0.00 H new ATOM 414 N ILE A 44 4.490 1.010 2.450 1.00 0.00 N ATOM 415 CA ILE A 44 5.690 0.960 3.290 1.00 0.00 C ATOM 416 C ILE A 44 6.720 1.950 2.760 1.00 0.00 C ATOM 417 O ILE A 44 6.860 2.170 1.560 1.00 0.00 O ATOM 418 CB ILE A 44 6.330 -0.440 3.370 1.00 0.00 C ATOM 419 CG1 ILE A 44 6.620 -1.030 1.980 1.00 0.00 C ATOM 420 CG2 ILE A 44 5.460 -1.380 4.210 1.00 0.00 C ATOM 421 CD1 ILE A 44 7.640 -2.180 1.980 1.00 0.00 C ATOM 0 H ILE A 44 4.647 0.671 1.501 1.00 0.00 H new ATOM 0 HA ILE A 44 5.373 1.221 4.300 1.00 0.00 H new ATOM 0 HB ILE A 44 7.295 -0.332 3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.686 -1.389 1.549 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.986 -0.235 1.330 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.927 -2.364 4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.359 -0.979 5.218 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.474 -1.467 3.754 1.00 0.00 H new ATOM 0 HD11 ILE A 44 7.786 -2.537 0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.590 -1.824 2.379 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.269 -2.996 2.601 1.00 0.00 H new ATOM 423 N ARG A 45 7.350 2.590 3.720 1.00 0.00 N ATOM 424 CA ARG A 45 8.460 3.510 3.450 1.00 0.00 C ATOM 425 C ARG A 45 9.470 3.380 4.570 1.00 0.00 C ATOM 426 O ARG A 45 9.130 3.140 5.730 1.00 0.00 O ATOM 427 CB ARG A 45 7.920 4.940 3.480 1.00 0.00 C ATOM 428 CG ARG A 45 8.430 5.760 2.310 1.00 0.00 C ATOM 429 CD ARG A 45 7.800 7.150 2.400 1.00 0.00 C ATOM 430 NE ARG A 45 8.230 7.900 1.210 1.00 0.00 N ATOM 431 CZ ARG A 45 9.140 8.870 1.150 1.00 0.00 C ATOM 432 NH1 ARG A 45 9.760 9.330 2.230 1.00 0.00 N ATOM 433 NH2 ARG A 45 9.600 9.190 -0.040 1.00 0.00 N ATOM 0 H ARG A 45 7.118 2.496 4.709 1.00 0.00 H new ATOM 0 HA ARG A 45 8.913 3.283 2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.830 4.917 3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.212 5.419 4.414 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.517 5.831 2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.167 5.282 1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.713 7.078 2.437 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.117 7.658 3.311 1.00 0.00 H new ATOM 0 HE ARG A 45 7.780 7.648 0.330 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.545 8.939 3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.452 10.075 2.143 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.258 8.701 -0.867 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.298 9.927 -0.135 1.00 0.00 H new ATOM 440 N GLN A 46 10.720 3.570 4.180 1.00 0.00 N ATOM 441 CA GLN A 46 11.750 3.840 5.190 1.00 0.00 C ATOM 442 C GLN A 46 11.970 5.360 5.220 1.00 0.00 C ATOM 443 O GLN A 46 12.340 5.990 4.240 1.00 0.00 O ATOM 444 CB GLN A 46 13.030 3.060 4.950 1.00 0.00 C ATOM 445 CG GLN A 46 13.880 3.140 6.220 1.00 0.00 C ATOM 446 CD GLN A 46 14.990 2.100 6.200 1.00 0.00 C ATOM 447 OE1 GLN A 46 14.900 1.190 7.050 1.00 0.00 O ATOM 448 NE2 GLN A 46 15.890 2.250 5.350 1.00 0.00 N ATOM 0 H GLN A 46 11.045 3.546 3.214 1.00 0.00 H new ATOM 0 HA GLN A 46 11.413 3.495 6.168 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.803 2.022 4.708 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.574 3.473 4.101 1.00 0.00 H new ATOM 0 HG2 GLN A 46 14.312 4.137 6.310 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.248 2.986 7.095 1.00 0.00 H new ATOM 0 HE21 GLN A 46 15.855 3.039 4.704 1.00 0.00 H new ATOM 0 HE22 GLN A 46 16.661 1.584 5.301 1.00 0.00 H new ATOM 450 N CYS A 47 11.430 5.890 6.310 1.00 0.00 N ATOM 451 CA CYS A 47 11.500 7.320 6.650 1.00 0.00 C ATOM 452 C CYS A 47 12.880 7.710 7.230 1.00 0.00 C ATOM 453 O CYS A 47 13.880 7.310 6.610 1.00 0.00 O ATOM 454 CB CYS A 47 10.320 7.620 7.580 1.00 0.00 C ATOM 455 SG CYS A 47 8.780 7.950 6.650 1.00 0.00 S ATOM 456 OXT CYS A 47 12.930 8.350 8.310 1.00 0.00 O ATOM 0 H CYS A 47 10.921 5.336 6.999 1.00 0.00 H new ATOM 0 HA CYS A 47 11.412 7.942 5.759 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.164 6.776 8.251 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.559 8.482 8.202 1.00 0.00 H new TER 458 CYS A 47