USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=9 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+ -175:sc= 0.00458 (180deg=0.00373) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 103:sc= 0.346 USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= -0.349 (180deg=-0.353) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00524 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.716 F(o=-1.4!,f=-0.72) USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= -0.0741 (180deg=-0.713) USER MOD Single : A 19 ASN : amide:sc= -1.87! C(o=-1.9!,f=-4!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0019 F(o=-1.5!,f=-0.0019) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.1!) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.811 F(o=-6.5!,f=-0.81) USER MOD Single : A 42 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0194) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.220 5.170 11.570 1.00 0.00 N ATOM 2 CA LYS A 1 10.760 5.000 11.570 1.00 0.00 C ATOM 3 C LYS A 1 10.200 4.370 10.290 1.00 0.00 C ATOM 4 O LYS A 1 10.670 4.590 9.170 1.00 0.00 O ATOM 5 CB LYS A 1 10.120 6.370 11.770 1.00 0.00 C ATOM 6 CG LYS A 1 8.870 6.160 12.610 1.00 0.00 C ATOM 7 CD LYS A 1 8.140 7.470 12.830 1.00 0.00 C ATOM 8 CE LYS A 1 7.450 7.940 11.560 1.00 0.00 C ATOM 9 NZ LYS A 1 6.920 9.240 11.930 1.00 0.00 N ATOM 0 H1 LYS A 1 12.529 5.522 12.499 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.676 4.255 11.377 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.490 5.853 10.834 1.00 0.00 H new ATOM 0 HA LYS A 1 10.521 4.308 12.378 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.811 7.049 12.270 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.868 6.822 10.810 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.209 5.449 12.114 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.142 5.725 13.572 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.402 7.348 13.623 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.846 8.230 13.165 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.148 8.013 10.726 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.659 7.255 11.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.420 9.655 11.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.258 9.132 12.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.701 9.866 12.213 1.00 0.00 H new ATOM 16 N ILE A 2 9.170 3.570 10.510 1.00 0.00 N ATOM 17 CA ILE A 2 8.500 2.820 9.430 1.00 0.00 C ATOM 18 C ILE A 2 7.160 3.490 9.140 1.00 0.00 C ATOM 19 O ILE A 2 6.230 3.460 9.960 1.00 0.00 O ATOM 20 CB ILE A 2 8.350 1.340 9.840 1.00 0.00 C ATOM 21 CG1 ILE A 2 9.690 0.690 10.270 1.00 0.00 C ATOM 22 CG2 ILE A 2 7.640 0.520 8.760 1.00 0.00 C ATOM 23 CD1 ILE A 2 10.850 0.790 9.260 1.00 0.00 C ATOM 0 H ILE A 2 8.767 3.414 11.434 1.00 0.00 H new ATOM 0 HA ILE A 2 9.091 2.833 8.514 1.00 0.00 H new ATOM 0 HB ILE A 2 7.715 1.335 10.726 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.009 1.150 11.205 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.508 -0.364 10.479 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.554 -0.516 9.087 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.645 0.930 8.588 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.215 0.562 7.835 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.733 0.301 9.671 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.564 0.301 8.328 1.00 0.00 H new ATOM 0 HD13 ILE A 2 11.074 1.839 9.066 1.00 0.00 H new ATOM 25 N CYS A 3 7.130 4.130 7.980 1.00 0.00 N ATOM 26 CA CYS A 3 5.890 4.750 7.470 1.00 0.00 C ATOM 27 C CYS A 3 5.030 3.730 6.710 1.00 0.00 C ATOM 28 O CYS A 3 5.520 2.960 5.890 1.00 0.00 O ATOM 29 CB CYS A 3 6.180 5.940 6.560 1.00 0.00 C ATOM 30 SG CYS A 3 6.610 7.460 7.480 1.00 0.00 S ATOM 0 H CYS A 3 7.939 4.240 7.368 1.00 0.00 H new ATOM 0 HA CYS A 3 5.341 5.106 8.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.000 5.685 5.889 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.307 6.134 5.937 1.00 0.00 H new ATOM 32 N ARG A 4 3.840 3.610 7.270 1.00 0.00 N ATOM 33 CA ARG A 4 2.790 2.700 6.800 1.00 0.00 C ATOM 34 C ARG A 4 1.470 3.440 6.570 1.00 0.00 C ATOM 35 O ARG A 4 0.680 3.630 7.490 1.00 0.00 O ATOM 36 CB ARG A 4 2.620 1.620 7.870 1.00 0.00 C ATOM 37 CG ARG A 4 3.550 0.440 7.610 1.00 0.00 C ATOM 38 CD ARG A 4 2.990 -0.400 6.470 1.00 0.00 C ATOM 39 NE ARG A 4 1.890 -1.230 6.970 1.00 0.00 N ATOM 40 CZ ARG A 4 1.910 -2.560 7.100 1.00 0.00 C ATOM 41 NH1 ARG A 4 2.970 -3.280 6.750 1.00 0.00 N ATOM 42 NH2 ARG A 4 0.930 -3.180 7.710 1.00 0.00 N ATOM 0 H ARG A 4 3.561 4.154 8.087 1.00 0.00 H new ATOM 0 HA ARG A 4 3.074 2.262 5.843 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.828 2.042 8.853 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.586 1.276 7.883 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.548 0.798 7.357 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.647 -0.167 8.510 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.636 0.247 5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.773 -1.030 6.049 1.00 0.00 H new ATOM 0 HE ARG A 4 1.033 -0.750 7.243 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.797 -2.819 6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.957 -4.294 6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.147 -2.647 8.088 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.950 -4.195 7.806 1.00 0.00 H new ATOM 49 N ARG A 5 1.240 3.870 5.330 1.00 0.00 N ATOM 50 CA ARG A 5 0.020 4.650 5.040 1.00 0.00 C ATOM 51 C ARG A 5 -0.870 4.040 3.970 1.00 0.00 C ATOM 52 O ARG A 5 -0.430 3.300 3.090 1.00 0.00 O ATOM 53 CB ARG A 5 0.360 6.080 4.650 1.00 0.00 C ATOM 54 CG ARG A 5 0.270 6.980 5.870 1.00 0.00 C ATOM 55 CD ARG A 5 0.550 8.430 5.480 1.00 0.00 C ATOM 56 NE ARG A 5 0.380 9.230 6.690 1.00 0.00 N ATOM 57 CZ ARG A 5 0.280 10.560 6.770 1.00 0.00 C ATOM 58 NH1 ARG A 5 0.470 11.370 5.740 1.00 0.00 N ATOM 59 NH2 ARG A 5 0.090 11.110 7.960 1.00 0.00 N ATOM 0 H ARG A 5 1.852 3.704 4.531 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.546 4.637 5.972 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.364 6.123 4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.325 6.429 3.878 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.721 6.901 6.316 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.986 6.654 6.624 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.560 8.536 5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.135 8.760 4.699 1.00 0.00 H new ATOM 0 HE ARG A 5 0.332 8.717 7.570 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.706 10.985 4.825 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.380 12.379 5.861 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.023 10.520 8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.011 12.123 8.047 1.00 0.00 H new ATOM 66 N ARG A 6 -2.150 4.370 4.100 1.00 0.00 N ATOM 67 CA ARG A 6 -3.130 4.070 3.040 1.00 0.00 C ATOM 68 C ARG A 6 -2.720 4.750 1.760 1.00 0.00 C ATOM 69 O ARG A 6 -2.500 5.970 1.730 1.00 0.00 O ATOM 70 CB ARG A 6 -4.470 4.680 3.340 1.00 0.00 C ATOM 71 CG ARG A 6 -5.110 3.760 4.330 1.00 0.00 C ATOM 72 CD ARG A 6 -6.280 4.510 4.930 1.00 0.00 C ATOM 73 NE ARG A 6 -6.550 3.540 5.970 1.00 0.00 N ATOM 74 CZ ARG A 6 -6.060 3.580 7.200 1.00 0.00 C ATOM 75 NH1 ARG A 6 -5.410 4.650 7.660 1.00 0.00 N ATOM 76 NH2 ARG A 6 -6.290 2.520 7.950 1.00 0.00 N ATOM 0 H ARG A 6 -2.539 4.841 4.917 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.176 2.983 2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.362 5.684 3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.074 4.767 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.446 2.843 3.845 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.399 3.469 5.104 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.016 5.496 5.312 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.110 4.649 4.237 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.168 2.763 5.737 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.280 5.465 7.060 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.043 4.654 8.612 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.818 1.733 7.573 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.940 2.487 8.907 1.00 0.00 H new ATOM 83 N SER A 7 -2.840 3.970 0.700 1.00 0.00 N ATOM 84 CA SER A 7 -2.480 4.480 -0.630 1.00 0.00 C ATOM 85 C SER A 7 -3.420 5.600 -1.060 1.00 0.00 C ATOM 86 O SER A 7 -4.630 5.410 -1.150 1.00 0.00 O ATOM 87 CB SER A 7 -2.520 3.360 -1.660 1.00 0.00 C ATOM 88 OG SER A 7 -2.190 3.900 -2.940 1.00 0.00 O ATOM 0 H SER A 7 -3.173 3.006 0.720 1.00 0.00 H new ATOM 0 HA SER A 7 -1.467 4.877 -0.569 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.816 2.573 -1.389 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.511 2.906 -1.686 1.00 0.00 H new ATOM 0 HG SER A 7 -1.263 3.671 -3.162 1.00 0.00 H new ATOM 91 N ALA A 8 -2.810 6.690 -1.520 1.00 0.00 N ATOM 92 CA ALA A 8 -3.530 7.880 -2.030 1.00 0.00 C ATOM 93 C ALA A 8 -3.770 7.690 -3.530 1.00 0.00 C ATOM 94 O ALA A 8 -2.940 7.970 -4.390 1.00 0.00 O ATOM 95 CB ALA A 8 -2.730 9.150 -1.730 1.00 0.00 C ATOM 0 H ALA A 8 -1.795 6.784 -1.554 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.494 7.990 -1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.269 10.018 -2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.595 9.249 -0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.755 9.089 -2.214 1.00 0.00 H new ATOM 97 N GLY A 9 -4.820 6.900 -3.730 1.00 0.00 N ATOM 98 CA GLY A 9 -5.240 6.460 -5.070 1.00 0.00 C ATOM 99 C GLY A 9 -5.680 4.990 -5.030 1.00 0.00 C ATOM 100 O GLY A 9 -6.760 4.680 -5.520 1.00 0.00 O ATOM 0 H GLY A 9 -5.407 6.544 -2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.060 7.083 -5.425 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.418 6.582 -5.775 1.00 0.00 H new ATOM 102 N PHE A 10 -4.920 4.140 -4.340 1.00 0.00 N ATOM 103 CA PHE A 10 -5.400 2.760 -4.160 1.00 0.00 C ATOM 104 C PHE A 10 -6.050 2.550 -2.790 1.00 0.00 C ATOM 105 O PHE A 10 -5.760 1.630 -2.020 1.00 0.00 O ATOM 106 CB PHE A 10 -4.300 1.740 -4.480 1.00 0.00 C ATOM 107 CG PHE A 10 -4.850 0.450 -5.090 1.00 0.00 C ATOM 108 CD1 PHE A 10 -6.180 0.360 -5.600 1.00 0.00 C ATOM 109 CD2 PHE A 10 -3.960 -0.630 -5.230 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.600 -0.820 -6.250 1.00 0.00 C ATOM 111 CE2 PHE A 10 -4.380 -1.810 -5.890 1.00 0.00 C ATOM 112 CZ PHE A 10 -5.700 -1.890 -6.390 1.00 0.00 C ATOM 0 H PHE A 10 -4.019 4.358 -3.916 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.195 2.586 -4.885 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.585 2.187 -5.171 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.755 1.501 -3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.861 1.191 -5.489 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.957 -0.559 -4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.605 -0.900 -6.637 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.699 -2.640 -6.010 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.023 -2.791 -6.889 1.00 0.00 H new ATOM 114 N LYS A 11 -7.090 3.350 -2.600 1.00 0.00 N ATOM 115 CA LYS A 11 -7.920 3.330 -1.380 1.00 0.00 C ATOM 116 C LYS A 11 -9.060 2.330 -1.510 1.00 0.00 C ATOM 117 O LYS A 11 -10.170 2.640 -1.940 1.00 0.00 O ATOM 118 CB LYS A 11 -8.560 4.690 -1.110 1.00 0.00 C ATOM 119 CG LYS A 11 -7.520 5.680 -0.660 1.00 0.00 C ATOM 120 CD LYS A 11 -8.090 6.450 0.520 1.00 0.00 C ATOM 121 CE LYS A 11 -7.130 7.590 0.850 1.00 0.00 C ATOM 122 NZ LYS A 11 -5.880 7.050 1.400 1.00 0.00 N ATOM 0 H LYS A 11 -7.393 4.040 -3.287 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.249 3.056 -0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.051 5.054 -2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.331 4.591 -0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.602 5.166 -0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.264 6.360 -1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.078 6.842 0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.211 5.793 1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.921 8.172 -0.048 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.590 8.268 1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.245 7.834 1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.089 6.486 2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.419 6.448 0.688 1.00 0.00 H new ATOM 127 N GLY A 12 -8.660 1.090 -1.310 1.00 0.00 N ATOM 128 CA GLY A 12 -9.630 -0.010 -1.290 1.00 0.00 C ATOM 129 C GLY A 12 -9.080 -1.250 -1.990 1.00 0.00 C ATOM 130 O GLY A 12 -7.870 -1.490 -1.930 1.00 0.00 O ATOM 0 H GLY A 12 -7.690 0.812 -1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.884 -0.255 -0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.552 0.307 -1.778 1.00 0.00 H new ATOM 132 N PRO A 13 -9.970 -1.990 -2.680 1.00 0.00 N ATOM 133 CA PRO A 13 -9.720 -3.390 -3.070 1.00 0.00 C ATOM 134 C PRO A 13 -8.430 -3.680 -3.850 1.00 0.00 C ATOM 135 O PRO A 13 -8.320 -3.450 -5.050 1.00 0.00 O ATOM 136 CB PRO A 13 -10.980 -3.870 -3.790 1.00 0.00 C ATOM 137 CG PRO A 13 -11.730 -2.600 -4.190 1.00 0.00 C ATOM 138 CD PRO A 13 -11.270 -1.530 -3.200 1.00 0.00 C ATOM 0 HA PRO A 13 -9.525 -3.958 -2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.728 -4.469 -4.665 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.589 -4.497 -3.139 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.498 -2.313 -5.215 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.809 -2.747 -4.137 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.174 -0.561 -3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.992 -1.409 -2.393 1.00 0.00 H new ATOM 139 N CYS A 14 -7.450 -4.160 -3.090 1.00 0.00 N ATOM 140 CA CYS A 14 -6.250 -4.790 -3.660 1.00 0.00 C ATOM 141 C CYS A 14 -6.320 -6.320 -3.580 1.00 0.00 C ATOM 142 O CYS A 14 -6.270 -6.930 -2.530 1.00 0.00 O ATOM 143 CB CYS A 14 -4.970 -4.230 -3.030 1.00 0.00 C ATOM 144 SG CYS A 14 -5.010 -4.030 -1.210 1.00 0.00 S ATOM 0 H CYS A 14 -7.458 -4.127 -2.071 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.217 -4.536 -4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.141 -4.889 -3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.758 -3.260 -3.480 1.00 0.00 H new ATOM 146 N MET A 15 -6.390 -6.910 -4.770 1.00 0.00 N ATOM 147 CA MET A 15 -6.550 -8.380 -4.920 1.00 0.00 C ATOM 148 C MET A 15 -5.250 -9.200 -4.940 1.00 0.00 C ATOM 149 O MET A 15 -5.270 -10.420 -5.120 1.00 0.00 O ATOM 150 CB MET A 15 -7.430 -8.660 -6.140 1.00 0.00 C ATOM 151 CG MET A 15 -8.900 -8.750 -5.730 1.00 0.00 C ATOM 152 SD MET A 15 -9.630 -7.220 -5.040 1.00 0.00 S ATOM 153 CE MET A 15 -11.090 -7.930 -4.310 1.00 0.00 C ATOM 0 H MET A 15 -6.340 -6.404 -5.654 1.00 0.00 H new ATOM 0 HA MET A 15 -7.036 -8.730 -4.009 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.300 -7.869 -6.879 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.120 -9.592 -6.613 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.483 -9.047 -6.602 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.004 -9.545 -4.991 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.676 -7.145 -3.832 1.00 0.00 H new ATOM 0 HE2 MET A 15 -11.688 -8.409 -5.085 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.801 -8.671 -3.565 1.00 0.00 H new ATOM 155 N SER A 16 -4.140 -8.480 -4.900 1.00 0.00 N ATOM 156 CA SER A 16 -2.780 -9.020 -4.730 1.00 0.00 C ATOM 157 C SER A 16 -1.880 -7.910 -4.190 1.00 0.00 C ATOM 158 O SER A 16 -2.050 -6.720 -4.480 1.00 0.00 O ATOM 159 CB SER A 16 -2.190 -9.520 -6.060 1.00 0.00 C ATOM 160 OG SER A 16 -0.820 -9.930 -5.900 1.00 0.00 O ATOM 0 H SER A 16 -4.151 -7.464 -4.987 1.00 0.00 H new ATOM 0 HA SER A 16 -2.834 -9.864 -4.042 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.782 -10.357 -6.432 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.251 -8.729 -6.808 1.00 0.00 H new ATOM 0 HG SER A 16 -0.470 -10.245 -6.760 1.00 0.00 H new ATOM 163 N ASN A 17 -0.980 -8.330 -3.310 1.00 0.00 N ATOM 164 CA ASN A 17 0.110 -7.490 -2.780 1.00 0.00 C ATOM 165 C ASN A 17 0.980 -6.830 -3.860 1.00 0.00 C ATOM 166 O ASN A 17 1.330 -5.660 -3.730 1.00 0.00 O ATOM 167 CB ASN A 17 0.970 -8.350 -1.850 1.00 0.00 C ATOM 168 CG ASN A 17 0.190 -8.680 -0.580 1.00 0.00 C ATOM 169 OD1 ASN A 17 0.600 -8.090 0.520 1.00 0.00 O flip ATOM 170 ND2 ASN A 17 -0.720 -9.500 -0.560 1.00 0.00 N flip ATOM 0 H ASN A 17 -0.979 -9.278 -2.932 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.350 -6.661 -2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.262 -9.270 -2.357 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.888 -7.820 -1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.023 -9.947 -1.425 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.174 -9.736 0.322 1.00 0.00 H new ATOM 174 N LYS A 18 1.170 -7.540 -4.980 1.00 0.00 N ATOM 175 CA LYS A 18 1.820 -7.020 -6.190 1.00 0.00 C ATOM 176 C LYS A 18 1.140 -5.710 -6.670 1.00 0.00 C ATOM 177 O LYS A 18 1.780 -4.660 -6.690 1.00 0.00 O ATOM 178 CB LYS A 18 1.720 -8.120 -7.260 1.00 0.00 C ATOM 179 CG LYS A 18 2.680 -7.920 -8.430 1.00 0.00 C ATOM 180 CD LYS A 18 2.610 -9.130 -9.360 1.00 0.00 C ATOM 181 CE LYS A 18 3.760 -9.160 -10.370 1.00 0.00 C ATOM 182 NZ LYS A 18 5.030 -9.280 -9.640 1.00 0.00 N ATOM 0 H LYS A 18 0.870 -8.511 -5.072 1.00 0.00 H new ATOM 0 HA LYS A 18 2.862 -6.772 -5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.921 -9.086 -6.797 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.699 -8.155 -7.640 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.421 -7.013 -8.976 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.697 -7.790 -8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.629 -10.043 -8.765 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.661 -9.118 -9.895 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.638 -9.999 -11.055 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.756 -8.252 -10.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.745 -9.715 -10.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.353 -8.336 -9.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.892 -9.875 -8.798 1.00 0.00 H new ATOM 187 N ASN A 19 -0.190 -5.760 -6.730 1.00 0.00 N ATOM 188 CA ASN A 19 -1.070 -4.640 -7.140 1.00 0.00 C ATOM 189 C ASN A 19 -0.930 -3.360 -6.300 1.00 0.00 C ATOM 190 O ASN A 19 -0.770 -2.270 -6.860 1.00 0.00 O ATOM 191 CB ASN A 19 -2.540 -5.060 -7.070 1.00 0.00 C ATOM 192 CG ASN A 19 -2.900 -6.120 -8.100 1.00 0.00 C ATOM 193 OD1 ASN A 19 -3.340 -7.220 -7.780 1.00 0.00 O ATOM 194 ND2 ASN A 19 -2.720 -5.800 -9.360 1.00 0.00 N ATOM 0 H ASN A 19 -0.712 -6.603 -6.489 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.748 -4.409 -8.155 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.757 -5.441 -6.072 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.171 -4.184 -7.221 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.947 -6.471 -10.094 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.353 -4.880 -9.605 1.00 0.00 H new ATOM 198 N CYS A 20 -1.010 -3.510 -4.980 1.00 0.00 N ATOM 199 CA CYS A 20 -0.880 -2.370 -4.040 1.00 0.00 C ATOM 200 C CYS A 20 0.490 -1.690 -4.180 1.00 0.00 C ATOM 201 O CYS A 20 0.570 -0.500 -4.480 1.00 0.00 O ATOM 202 CB CYS A 20 -1.130 -2.840 -2.610 1.00 0.00 C ATOM 203 SG CYS A 20 -1.040 -1.520 -1.350 1.00 0.00 S ATOM 0 H CYS A 20 -1.165 -4.409 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.634 -1.624 -4.290 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.115 -3.305 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.401 -3.611 -2.362 1.00 0.00 H new ATOM 205 N ALA A 21 1.510 -2.550 -4.220 1.00 0.00 N ATOM 206 CA ALA A 21 2.910 -2.130 -4.420 1.00 0.00 C ATOM 207 C ALA A 21 3.100 -1.370 -5.750 1.00 0.00 C ATOM 208 O ALA A 21 3.560 -0.230 -5.720 1.00 0.00 O ATOM 209 CB ALA A 21 3.810 -3.370 -4.360 1.00 0.00 C ATOM 0 H ALA A 21 1.395 -3.558 -4.115 1.00 0.00 H new ATOM 0 HA ALA A 21 3.186 -1.436 -3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.849 -3.073 -4.507 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.704 -3.850 -3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.519 -4.069 -5.144 1.00 0.00 H new ATOM 211 N GLN A 22 2.470 -1.890 -6.810 1.00 0.00 N ATOM 212 CA GLN A 22 2.460 -1.260 -8.150 1.00 0.00 C ATOM 213 C GLN A 22 1.990 0.200 -8.180 1.00 0.00 C ATOM 214 O GLN A 22 2.690 1.060 -8.710 1.00 0.00 O ATOM 215 CB GLN A 22 1.620 -2.080 -9.140 1.00 0.00 C ATOM 216 CG GLN A 22 2.440 -3.200 -9.780 1.00 0.00 C ATOM 217 CD GLN A 22 1.590 -4.030 -10.750 1.00 0.00 C ATOM 218 OE1 GLN A 22 0.690 -4.740 -10.240 1.00 0.00 O flip ATOM 219 NE2 GLN A 22 1.860 -3.960 -11.960 1.00 0.00 N flip ATOM 0 H GLN A 22 1.947 -2.765 -6.769 1.00 0.00 H new ATOM 0 HA GLN A 22 3.508 -1.250 -8.448 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.761 -2.507 -8.623 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.230 -1.424 -9.918 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.290 -2.773 -10.312 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.844 -3.848 -9.002 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.613 -3.351 -12.280 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.328 -4.511 -12.634 1.00 0.00 H new ATOM 221 N VAL A 23 0.860 0.480 -7.520 1.00 0.00 N ATOM 222 CA VAL A 23 0.350 1.870 -7.440 1.00 0.00 C ATOM 223 C VAL A 23 1.210 2.710 -6.490 1.00 0.00 C ATOM 224 O VAL A 23 1.610 3.820 -6.840 1.00 0.00 O ATOM 225 CB VAL A 23 -1.150 1.910 -7.070 1.00 0.00 C ATOM 226 CG1 VAL A 23 -1.700 3.330 -7.000 1.00 0.00 C ATOM 227 CG2 VAL A 23 -1.960 1.140 -8.110 1.00 0.00 C ATOM 0 H VAL A 23 0.286 -0.214 -7.041 1.00 0.00 H new ATOM 0 HA VAL A 23 0.430 2.317 -8.431 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.239 1.457 -6.083 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.757 3.298 -6.736 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.154 3.895 -6.244 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.582 3.814 -7.970 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.017 1.171 -7.844 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.819 1.594 -9.091 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.624 0.104 -8.139 1.00 0.00 H new ATOM 229 N CYS A 24 1.660 2.110 -5.390 1.00 0.00 N ATOM 230 CA CYS A 24 2.490 2.800 -4.390 1.00 0.00 C ATOM 231 C CYS A 24 3.890 3.210 -4.840 1.00 0.00 C ATOM 232 O CYS A 24 4.340 4.320 -4.530 1.00 0.00 O ATOM 233 CB CYS A 24 2.480 2.030 -3.090 1.00 0.00 C ATOM 234 SG CYS A 24 0.890 2.420 -2.300 1.00 0.00 S ATOM 0 H CYS A 24 1.464 1.135 -5.162 1.00 0.00 H new ATOM 0 HA CYS A 24 2.017 3.770 -4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.576 0.959 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.315 2.324 -2.455 1.00 0.00 H new ATOM 236 N GLN A 25 4.430 2.460 -5.790 1.00 0.00 N ATOM 237 CA GLN A 25 5.700 2.820 -6.440 1.00 0.00 C ATOM 238 C GLN A 25 5.550 4.050 -7.340 1.00 0.00 C ATOM 239 O GLN A 25 6.260 5.030 -7.150 1.00 0.00 O ATOM 240 CB GLN A 25 6.300 1.630 -7.180 1.00 0.00 C ATOM 241 CG GLN A 25 6.960 0.740 -6.130 1.00 0.00 C ATOM 242 CD GLN A 25 7.760 -0.380 -6.780 1.00 0.00 C ATOM 243 OE1 GLN A 25 7.120 -1.430 -7.050 1.00 0.00 O ATOM 244 NE2 GLN A 25 8.970 -0.180 -6.980 1.00 0.00 N ATOM 0 H GLN A 25 4.014 1.595 -6.134 1.00 0.00 H new ATOM 0 HA GLN A 25 6.405 3.096 -5.656 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.528 1.082 -7.720 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.030 1.963 -7.918 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.616 1.341 -5.501 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.197 0.314 -5.479 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.389 0.713 -6.721 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.544 -0.909 -7.403 1.00 0.00 H new ATOM 246 N GLN A 26 4.490 4.060 -8.140 1.00 0.00 N ATOM 247 CA GLN A 26 4.080 5.250 -8.900 1.00 0.00 C ATOM 248 C GLN A 26 3.710 6.450 -7.980 1.00 0.00 C ATOM 249 O GLN A 26 4.100 7.580 -8.260 1.00 0.00 O ATOM 250 CB GLN A 26 2.930 4.760 -9.790 1.00 0.00 C ATOM 251 CG GLN A 26 2.320 5.840 -10.680 1.00 0.00 C ATOM 252 CD GLN A 26 0.870 6.130 -10.260 1.00 0.00 C ATOM 253 OE1 GLN A 26 0.160 5.170 -9.910 1.00 0.00 O ATOM 254 NE2 GLN A 26 0.500 7.320 -10.350 1.00 0.00 N ATOM 0 H GLN A 26 3.888 3.250 -8.284 1.00 0.00 H new ATOM 0 HA GLN A 26 4.890 5.659 -9.504 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.294 3.949 -10.421 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.147 4.344 -9.156 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.913 6.752 -10.613 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.346 5.518 -11.721 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.160 8.038 -10.647 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.462 7.573 -10.126 1.00 0.00 H new ATOM 256 N GLU A 27 3.100 6.140 -6.840 1.00 0.00 N ATOM 257 CA GLU A 27 2.590 7.100 -5.840 1.00 0.00 C ATOM 258 C GLU A 27 3.690 7.830 -5.040 1.00 0.00 C ATOM 259 O GLU A 27 3.440 8.890 -4.480 1.00 0.00 O ATOM 260 CB GLU A 27 1.670 6.330 -4.880 1.00 0.00 C ATOM 261 CG GLU A 27 0.460 7.140 -4.430 1.00 0.00 C ATOM 262 CD GLU A 27 0.440 7.440 -2.930 1.00 0.00 C ATOM 263 OE1 GLU A 27 1.110 8.490 -2.520 1.00 0.00 O ATOM 264 OE2 GLU A 27 -0.130 6.720 -2.120 1.00 0.00 O ATOM 0 H GLU A 27 2.935 5.171 -6.566 1.00 0.00 H new ATOM 0 HA GLU A 27 2.059 7.884 -6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.327 5.418 -5.369 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.242 6.026 -4.003 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.440 8.081 -4.979 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.447 6.597 -4.694 1.00 0.00 H new ATOM 266 N GLY A 28 4.820 7.140 -4.870 1.00 0.00 N ATOM 267 CA GLY A 28 6.010 7.650 -4.160 1.00 0.00 C ATOM 268 C GLY A 28 6.260 6.950 -2.820 1.00 0.00 C ATOM 269 O GLY A 28 6.460 7.600 -1.790 1.00 0.00 O ATOM 0 H GLY A 28 4.943 6.192 -5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.886 7.525 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.891 8.720 -3.987 1.00 0.00 H new ATOM 271 N TRP A 29 6.130 5.630 -2.850 1.00 0.00 N ATOM 272 CA TRP A 29 6.420 4.730 -1.720 1.00 0.00 C ATOM 273 C TRP A 29 7.460 3.690 -2.140 1.00 0.00 C ATOM 274 O TRP A 29 7.470 3.230 -3.280 1.00 0.00 O ATOM 275 CB TRP A 29 5.150 4.020 -1.260 1.00 0.00 C ATOM 276 CG TRP A 29 4.120 4.980 -0.640 1.00 0.00 C ATOM 277 CD1 TRP A 29 3.230 5.700 -1.310 1.00 0.00 C ATOM 278 CD2 TRP A 29 4.070 5.390 0.680 1.00 0.00 C ATOM 279 NE1 TRP A 29 2.630 6.560 -0.500 1.00 0.00 N ATOM 280 CE2 TRP A 29 3.130 6.430 0.730 1.00 0.00 C ATOM 281 CE3 TRP A 29 4.710 4.940 1.860 1.00 0.00 C ATOM 282 CZ2 TRP A 29 2.840 7.080 1.950 1.00 0.00 C ATOM 283 CZ3 TRP A 29 4.410 5.580 3.080 1.00 0.00 C ATOM 284 CH2 TRP A 29 3.490 6.640 3.120 1.00 0.00 C ATOM 0 H TRP A 29 5.811 5.133 -3.681 1.00 0.00 H new ATOM 0 HA TRP A 29 6.809 5.326 -0.895 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.697 3.509 -2.110 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.412 3.254 -0.530 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.024 5.600 -2.365 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.900 7.218 -0.774 1.00 0.00 H new ATOM 0 HE3 TRP A 29 5.415 4.122 1.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 2.135 7.897 1.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 4.891 5.253 3.990 1.00 0.00 H new ATOM 0 HH2 TRP A 29 3.278 7.125 4.061 1.00 0.00 H new ATOM 287 N GLY A 30 8.120 3.160 -1.110 1.00 0.00 N ATOM 288 CA GLY A 30 9.180 2.130 -1.250 1.00 0.00 C ATOM 289 C GLY A 30 8.620 0.700 -1.250 1.00 0.00 C ATOM 290 O GLY A 30 9.270 -0.220 -0.760 1.00 0.00 O ATOM 0 H GLY A 30 7.941 3.428 -0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.727 2.301 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.894 2.236 -0.434 1.00 0.00 H new ATOM 292 N GLY A 31 7.410 0.560 -1.800 1.00 0.00 N ATOM 293 CA GLY A 31 6.650 -0.700 -1.900 1.00 0.00 C ATOM 294 C GLY A 31 5.270 -0.480 -1.270 1.00 0.00 C ATOM 295 O GLY A 31 4.830 0.650 -1.070 1.00 0.00 O ATOM 0 H GLY A 31 6.909 1.350 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.548 -1.000 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.178 -1.504 -1.387 1.00 0.00 H new ATOM 297 N GLY A 32 4.560 -1.590 -1.140 1.00 0.00 N ATOM 298 CA GLY A 32 3.330 -1.650 -0.330 1.00 0.00 C ATOM 299 C GLY A 32 2.820 -3.090 -0.250 1.00 0.00 C ATOM 300 O GLY A 32 3.160 -3.930 -1.070 1.00 0.00 O ATOM 0 H GLY A 32 4.808 -2.474 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.527 -1.270 0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.565 -1.009 -0.769 1.00 0.00 H new ATOM 302 N ASN A 33 2.070 -3.320 0.820 1.00 0.00 N ATOM 303 CA ASN A 33 1.410 -4.600 1.060 1.00 0.00 C ATOM 304 C ASN A 33 -0.110 -4.420 1.110 1.00 0.00 C ATOM 305 O ASN A 33 -0.630 -3.380 1.520 1.00 0.00 O ATOM 306 CB ASN A 33 1.940 -5.270 2.340 1.00 0.00 C ATOM 307 CG ASN A 33 1.530 -4.720 3.710 1.00 0.00 C ATOM 308 OD1 ASN A 33 2.240 -3.740 4.220 1.00 0.00 O flip ATOM 309 ND2 ASN A 33 0.760 -5.310 4.450 1.00 0.00 N flip ATOM 0 H ASN A 33 1.901 -2.625 1.547 1.00 0.00 H new ATOM 0 HA ASN A 33 1.643 -5.264 0.228 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.641 -6.318 2.307 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.029 -5.248 2.293 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.192 -6.077 4.089 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.684 -5.037 5.430 1.00 0.00 H new ATOM 313 N CYS A 34 -0.800 -5.450 0.630 1.00 0.00 N ATOM 314 CA CYS A 34 -2.260 -5.510 0.770 1.00 0.00 C ATOM 315 C CYS A 34 -2.520 -6.400 1.990 1.00 0.00 C ATOM 316 O CYS A 34 -1.980 -7.500 2.110 1.00 0.00 O ATOM 317 CB CYS A 34 -2.910 -6.100 -0.480 1.00 0.00 C ATOM 318 SG CYS A 34 -4.720 -5.900 -0.430 1.00 0.00 S ATOM 0 H CYS A 34 -0.384 -6.246 0.147 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.689 -4.516 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.511 -5.610 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.659 -7.158 -0.560 1.00 0.00 H new ATOM 320 N ASP A 35 -3.200 -5.780 2.950 1.00 0.00 N ATOM 321 CA ASP A 35 -3.420 -6.340 4.290 1.00 0.00 C ATOM 322 C ASP A 35 -4.530 -7.400 4.310 1.00 0.00 C ATOM 323 O ASP A 35 -5.660 -7.100 3.930 1.00 0.00 O ATOM 324 CB ASP A 35 -3.740 -5.150 5.200 1.00 0.00 C ATOM 325 CG ASP A 35 -3.910 -5.530 6.670 1.00 0.00 C ATOM 326 OD1 ASP A 35 -4.990 -6.070 6.990 1.00 0.00 O ATOM 327 OD2 ASP A 35 -2.960 -5.250 7.440 1.00 0.00 O ATOM 0 H ASP A 35 -3.622 -4.860 2.822 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.533 -6.870 4.636 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.941 -4.413 5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.654 -4.671 4.849 1.00 0.00 H new ATOM 329 N GLY A 36 -4.090 -8.660 4.430 1.00 0.00 N ATOM 330 CA GLY A 36 -4.910 -9.840 4.780 1.00 0.00 C ATOM 331 C GLY A 36 -6.200 -10.020 3.960 1.00 0.00 C ATOM 332 O GLY A 36 -6.180 -10.730 2.960 1.00 0.00 O ATOM 0 H GLY A 36 -3.110 -8.901 4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.298 -10.734 4.661 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.177 -9.774 5.835 1.00 0.00 H new ATOM 334 N PRO A 37 -7.340 -9.550 4.490 1.00 0.00 N ATOM 335 CA PRO A 37 -8.570 -9.370 3.690 1.00 0.00 C ATOM 336 C PRO A 37 -8.340 -8.280 2.630 1.00 0.00 C ATOM 337 O PRO A 37 -8.150 -7.110 2.980 1.00 0.00 O ATOM 338 CB PRO A 37 -9.680 -9.040 4.700 1.00 0.00 C ATOM 339 CG PRO A 37 -8.950 -8.640 5.980 1.00 0.00 C ATOM 340 CD PRO A 37 -7.630 -9.400 5.930 1.00 0.00 C ATOM 0 HA PRO A 37 -8.857 -10.258 3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.313 -8.230 4.338 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.328 -9.900 4.868 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.785 -7.563 6.021 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.527 -8.908 6.865 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.837 -8.851 6.439 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.712 -10.370 6.421 1.00 0.00 H new ATOM 341 N PHE A 38 -8.610 -8.630 1.380 1.00 0.00 N ATOM 342 CA PHE A 38 -8.070 -7.960 0.170 1.00 0.00 C ATOM 343 C PHE A 38 -8.720 -6.640 -0.260 1.00 0.00 C ATOM 344 O PHE A 38 -8.960 -6.330 -1.430 1.00 0.00 O ATOM 345 CB PHE A 38 -8.070 -8.940 -1.000 1.00 0.00 C ATOM 346 CG PHE A 38 -7.000 -10.020 -0.860 1.00 0.00 C ATOM 347 CD1 PHE A 38 -5.650 -9.690 -0.580 1.00 0.00 C ATOM 348 CD2 PHE A 38 -7.380 -11.320 -1.240 1.00 0.00 C ATOM 349 CE1 PHE A 38 -4.660 -10.680 -0.720 1.00 0.00 C ATOM 350 CE2 PHE A 38 -6.390 -12.310 -1.390 1.00 0.00 C ATOM 351 CZ PHE A 38 -5.040 -11.980 -1.130 1.00 0.00 C ATOM 0 H PHE A 38 -9.228 -9.410 1.156 1.00 0.00 H new ATOM 0 HA PHE A 38 -7.064 -7.663 0.467 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -9.050 -9.412 -1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.909 -8.392 -1.928 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.385 -8.692 -0.263 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.419 -11.556 -1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.624 -10.451 -0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.659 -13.309 -1.700 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.280 -12.739 -1.247 1.00 0.00 H new ATOM 353 N ARG A 39 -8.930 -5.840 0.760 1.00 0.00 N ATOM 354 CA ARG A 39 -9.560 -4.520 0.690 1.00 0.00 C ATOM 355 C ARG A 39 -8.640 -3.340 0.990 1.00 0.00 C ATOM 356 O ARG A 39 -8.960 -2.210 0.650 1.00 0.00 O ATOM 357 CB ARG A 39 -10.720 -4.460 1.680 1.00 0.00 C ATOM 358 CG ARG A 39 -12.050 -4.390 0.920 1.00 0.00 C ATOM 359 CD ARG A 39 -12.320 -5.670 0.130 1.00 0.00 C ATOM 360 NE ARG A 39 -12.420 -6.780 1.080 1.00 0.00 N ATOM 361 CZ ARG A 39 -12.160 -8.070 0.850 1.00 0.00 C ATOM 362 NH1 ARG A 39 -11.670 -8.480 -0.310 1.00 0.00 N ATOM 363 NH2 ARG A 39 -12.710 -8.960 1.650 1.00 0.00 N ATOM 0 H ARG A 39 -8.658 -6.094 1.710 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.877 -4.417 -0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.705 -5.339 2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.614 -3.589 2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.863 -4.220 1.625 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.035 -3.539 0.239 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -13.242 -5.576 -0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.518 -5.852 -0.585 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.722 -6.541 2.024 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.483 -7.805 -1.052 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.480 -9.471 -0.462 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.312 -8.655 2.415 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.534 -9.954 1.505 1.00 0.00 H new ATOM 370 N ARG A 40 -7.580 -3.600 1.740 1.00 0.00 N ATOM 371 CA ARG A 40 -6.730 -2.550 2.310 1.00 0.00 C ATOM 372 C ARG A 40 -5.320 -2.480 1.720 1.00 0.00 C ATOM 373 O ARG A 40 -4.540 -3.420 1.860 1.00 0.00 O ATOM 374 CB ARG A 40 -6.630 -2.710 3.820 1.00 0.00 C ATOM 375 CG ARG A 40 -7.860 -2.200 4.580 1.00 0.00 C ATOM 376 CD ARG A 40 -8.040 -0.710 4.320 1.00 0.00 C ATOM 377 NE ARG A 40 -9.080 -0.500 3.280 1.00 0.00 N ATOM 378 CZ ARG A 40 -10.110 0.340 3.420 1.00 0.00 C ATOM 379 NH1 ARG A 40 -10.260 0.950 4.580 1.00 0.00 N ATOM 380 NH2 ARG A 40 -10.700 0.910 2.380 1.00 0.00 N ATOM 0 H ARG A 40 -7.279 -4.546 1.975 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.222 -1.614 2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.481 -3.764 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.748 -2.176 4.175 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.749 -2.745 4.261 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.741 -2.381 5.648 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.327 -0.203 5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.096 -0.272 3.996 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.004 -1.027 2.410 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.600 0.774 5.338 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.036 1.597 4.719 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.370 0.712 1.435 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.484 1.546 2.524 1.00 0.00 H new ATOM 387 N CYS A 41 -5.070 -1.370 1.050 1.00 0.00 N ATOM 388 CA CYS A 41 -3.750 -1.070 0.490 1.00 0.00 C ATOM 389 C CYS A 41 -2.890 -0.160 1.380 1.00 0.00 C ATOM 390 O CYS A 41 -3.020 1.060 1.400 1.00 0.00 O ATOM 391 CB CYS A 41 -3.960 -0.560 -0.940 1.00 0.00 C ATOM 392 SG CYS A 41 -2.450 -0.150 -1.890 1.00 0.00 S ATOM 0 H CYS A 41 -5.769 -0.648 0.875 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.147 -1.978 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.517 -1.316 -1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.588 0.330 -0.896 1.00 0.00 H new ATOM 394 N LYS A 42 -1.920 -0.830 1.990 1.00 0.00 N ATOM 395 CA LYS A 42 -1.020 -0.260 3.000 1.00 0.00 C ATOM 396 C LYS A 42 0.420 -0.220 2.540 1.00 0.00 C ATOM 397 O LYS A 42 1.090 -1.240 2.360 1.00 0.00 O ATOM 398 CB LYS A 42 -1.100 -1.020 4.310 1.00 0.00 C ATOM 399 CG LYS A 42 -2.380 -0.430 4.860 1.00 0.00 C ATOM 400 CD LYS A 42 -2.820 -1.060 6.150 1.00 0.00 C ATOM 401 CE LYS A 42 -4.170 -0.400 6.320 1.00 0.00 C ATOM 402 NZ LYS A 42 -4.400 -0.680 7.720 1.00 0.00 N ATOM 0 H LYS A 42 -1.728 -1.812 1.794 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.360 0.764 3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.163 -2.099 4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.241 -0.835 4.956 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.241 0.640 5.015 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.172 -0.544 4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.893 -2.145 6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.142 -0.839 6.974 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.144 0.668 6.106 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.933 -0.836 5.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.358 -0.372 7.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.306 -1.702 7.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.702 -0.168 8.296 1.00 0.00 H new ATOM 407 N CYS A 43 0.870 1.000 2.390 1.00 0.00 N ATOM 408 CA CYS A 43 2.150 1.230 1.710 1.00 0.00 C ATOM 409 C CYS A 43 3.290 1.650 2.610 1.00 0.00 C ATOM 410 O CYS A 43 3.150 2.480 3.510 1.00 0.00 O ATOM 411 CB CYS A 43 1.910 2.140 0.510 1.00 0.00 C ATOM 412 SG CYS A 43 0.920 1.190 -0.690 1.00 0.00 S ATOM 0 H CYS A 43 0.393 1.841 2.716 1.00 0.00 H new ATOM 0 HA CYS A 43 2.518 0.271 1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.384 3.046 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.856 2.453 0.068 1.00 0.00 H new ATOM 414 N ILE A 44 4.420 1.070 2.250 1.00 0.00 N ATOM 415 CA ILE A 44 5.650 1.120 3.060 1.00 0.00 C ATOM 416 C ILE A 44 6.650 2.170 2.570 1.00 0.00 C ATOM 417 O ILE A 44 6.820 2.440 1.380 1.00 0.00 O ATOM 418 CB ILE A 44 6.400 -0.220 3.190 1.00 0.00 C ATOM 419 CG1 ILE A 44 6.400 -1.050 1.900 1.00 0.00 C ATOM 420 CG2 ILE A 44 5.890 -0.980 4.420 1.00 0.00 C ATOM 421 CD1 ILE A 44 7.510 -2.090 1.820 1.00 0.00 C ATOM 0 H ILE A 44 4.524 0.544 1.382 1.00 0.00 H new ATOM 0 HA ILE A 44 5.268 1.392 4.044 1.00 0.00 H new ATOM 0 HB ILE A 44 7.457 -0.004 3.349 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.438 -1.555 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.489 -0.375 1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.422 -1.927 4.509 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.062 -0.382 5.315 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.823 -1.173 4.312 1.00 0.00 H new ATOM 0 HD11 ILE A 44 7.435 -2.630 0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.479 -1.594 1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.412 -2.791 2.649 1.00 0.00 H new ATOM 423 N ARG A 45 7.390 2.590 3.580 1.00 0.00 N ATOM 424 CA ARG A 45 8.480 3.550 3.480 1.00 0.00 C ATOM 425 C ARG A 45 9.330 3.440 4.740 1.00 0.00 C ATOM 426 O ARG A 45 8.850 3.080 5.820 1.00 0.00 O ATOM 427 CB ARG A 45 7.910 4.970 3.410 1.00 0.00 C ATOM 428 CG ARG A 45 8.350 5.750 2.170 1.00 0.00 C ATOM 429 CD ARG A 45 9.860 5.960 2.240 1.00 0.00 C ATOM 430 NE ARG A 45 10.320 6.990 1.300 1.00 0.00 N ATOM 431 CZ ARG A 45 11.410 7.730 1.490 1.00 0.00 C ATOM 432 NH1 ARG A 45 12.200 7.580 2.540 1.00 0.00 N ATOM 433 NH2 ARG A 45 11.630 8.800 0.750 1.00 0.00 N ATOM 0 H ARG A 45 7.244 2.259 4.534 1.00 0.00 H new ATOM 0 HA ARG A 45 9.071 3.345 2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.821 4.916 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.216 5.519 4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.085 5.203 1.265 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.836 6.710 2.124 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.139 6.245 3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.367 5.020 2.023 1.00 0.00 H new ATOM 0 HE ARG A 45 9.773 7.147 0.453 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.984 6.875 3.244 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.026 8.170 2.645 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.962 9.065 0.026 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.468 9.362 0.902 1.00 0.00 H new ATOM 440 N GLN A 46 10.610 3.670 4.540 1.00 0.00 N ATOM 441 CA GLN A 46 11.540 3.880 5.660 1.00 0.00 C ATOM 442 C GLN A 46 11.810 5.380 5.750 1.00 0.00 C ATOM 443 O GLN A 46 12.470 5.980 4.910 1.00 0.00 O ATOM 444 CB GLN A 46 12.800 3.060 5.450 1.00 0.00 C ATOM 445 CG GLN A 46 13.190 2.470 6.800 1.00 0.00 C ATOM 446 CD GLN A 46 14.250 1.390 6.620 1.00 0.00 C ATOM 447 OE1 GLN A 46 13.980 0.440 5.840 1.00 0.00 O ATOM 448 NE2 GLN A 46 15.300 1.520 7.280 1.00 0.00 N ATOM 0 H GLN A 46 11.043 3.719 3.618 1.00 0.00 H new ATOM 0 HA GLN A 46 11.118 3.543 6.607 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.626 2.268 4.721 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.603 3.684 5.057 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.570 3.257 7.452 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.311 2.048 7.288 1.00 0.00 H new ATOM 0 HE21 GLN A 46 15.424 2.330 7.887 1.00 0.00 H new ATOM 0 HE22 GLN A 46 16.035 0.816 7.213 1.00 0.00 H new ATOM 450 N CYS A 47 11.340 5.890 6.870 1.00 0.00 N ATOM 451 CA CYS A 47 10.930 7.290 7.070 1.00 0.00 C ATOM 452 C CYS A 47 11.710 8.080 8.140 1.00 0.00 C ATOM 453 O CYS A 47 11.740 9.320 8.000 1.00 0.00 O ATOM 454 CB CYS A 47 9.480 7.190 7.520 1.00 0.00 C ATOM 455 SG CYS A 47 8.280 8.070 6.490 1.00 0.00 S ATOM 456 OXT CYS A 47 12.100 7.450 9.140 1.00 0.00 O ATOM 0 H CYS A 47 11.223 5.325 7.711 1.00 0.00 H new ATOM 0 HA CYS A 47 11.113 7.836 6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.200 6.137 7.553 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.407 7.572 8.538 1.00 0.00 H new TER 458 CYS A 47