USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 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+ 135:sc=-0.00698 (180deg=-0.118) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 113:sc= 0.324 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.012) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0569 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.73! C(o=-1.7!,f=-5.2!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.148 F(o=-1.4,f=-0.15) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.199 F(o=-1.2!,f=-0.2) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0372 X(o=-0.037,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.070 4.560 11.290 1.00 0.00 N ATOM 2 CA LYS A 1 11.660 4.110 11.330 1.00 0.00 C ATOM 3 C LYS A 1 11.000 4.020 9.930 1.00 0.00 C ATOM 4 O LYS A 1 11.360 4.740 8.990 1.00 0.00 O ATOM 5 CB LYS A 1 10.840 5.000 12.270 1.00 0.00 C ATOM 6 CG LYS A 1 10.640 6.400 11.680 1.00 0.00 C ATOM 7 CD LYS A 1 10.010 7.370 12.660 1.00 0.00 C ATOM 8 CE LYS A 1 9.860 8.690 11.910 1.00 0.00 C ATOM 9 NZ LYS A 1 8.530 9.200 12.240 1.00 0.00 N ATOM 0 H1 LYS A 1 13.227 5.276 12.027 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.698 3.748 11.457 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.277 4.972 10.358 1.00 0.00 H new ATOM 0 HA LYS A 1 11.670 3.092 11.720 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.870 4.539 12.455 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.345 5.078 13.233 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.604 6.793 11.356 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.011 6.328 10.793 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.042 7.004 13.003 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.636 7.493 13.544 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.633 9.398 12.210 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.964 8.541 10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.374 10.105 11.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.810 8.514 11.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.459 9.344 13.267 1.00 0.00 H new ATOM 16 N ILE A 2 9.890 3.300 9.900 1.00 0.00 N ATOM 17 CA ILE A 2 9.200 3.020 8.630 1.00 0.00 C ATOM 18 C ILE A 2 7.920 3.850 8.580 1.00 0.00 C ATOM 19 O ILE A 2 7.120 3.840 9.510 1.00 0.00 O ATOM 20 CB ILE A 2 8.820 1.540 8.470 1.00 0.00 C ATOM 21 CG1 ILE A 2 9.820 0.560 9.100 1.00 0.00 C ATOM 22 CG2 ILE A 2 8.690 1.220 6.970 1.00 0.00 C ATOM 23 CD1 ILE A 2 9.160 -0.190 10.260 1.00 0.00 C ATOM 0 H ILE A 2 9.444 2.899 10.725 1.00 0.00 H new ATOM 0 HA ILE A 2 9.887 3.275 7.823 1.00 0.00 H new ATOM 0 HB ILE A 2 7.878 1.405 9.002 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.168 -0.149 8.349 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.696 1.101 9.458 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.420 0.171 6.844 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.917 1.849 6.529 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.641 1.412 6.473 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.877 -0.883 10.700 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.834 0.524 11.016 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.298 -0.746 9.890 1.00 0.00 H new ATOM 25 N CYS A 3 7.770 4.570 7.480 1.00 0.00 N ATOM 26 CA CYS A 3 6.480 5.170 7.120 1.00 0.00 C ATOM 27 C CYS A 3 5.610 4.090 6.460 1.00 0.00 C ATOM 28 O CYS A 3 6.000 3.480 5.460 1.00 0.00 O ATOM 29 CB CYS A 3 6.600 6.340 6.150 1.00 0.00 C ATOM 30 SG CYS A 3 7.300 7.860 6.850 1.00 0.00 S ATOM 0 H CYS A 3 8.521 4.757 6.816 1.00 0.00 H new ATOM 0 HA CYS A 3 6.041 5.556 8.040 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.218 6.030 5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.610 6.565 5.754 1.00 0.00 H new ATOM 32 N ARG A 4 4.660 3.680 7.280 1.00 0.00 N ATOM 33 CA ARG A 4 3.680 2.690 6.840 1.00 0.00 C ATOM 34 C ARG A 4 2.230 3.160 6.930 1.00 0.00 C ATOM 35 O ARG A 4 1.530 2.970 7.930 1.00 0.00 O ATOM 36 CB ARG A 4 3.910 1.400 7.580 1.00 0.00 C ATOM 37 CG ARG A 4 3.560 0.370 6.530 1.00 0.00 C ATOM 38 CD ARG A 4 4.110 -0.950 7.020 1.00 0.00 C ATOM 39 NE ARG A 4 2.910 -1.690 7.410 1.00 0.00 N ATOM 40 CZ ARG A 4 2.910 -2.800 8.110 1.00 0.00 C ATOM 41 NH1 ARG A 4 4.020 -3.250 8.690 1.00 0.00 N ATOM 42 NH2 ARG A 4 1.800 -3.510 8.070 1.00 0.00 N ATOM 0 H ARG A 4 4.542 4.007 8.239 1.00 0.00 H new ATOM 0 HA ARG A 4 3.838 2.529 5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.941 1.303 7.920 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.275 1.316 8.462 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.481 0.312 6.389 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.993 0.637 5.566 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.667 -1.469 6.239 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.791 -0.815 7.861 1.00 0.00 H new ATOM 0 HE ARG A 4 2.008 -1.316 7.117 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.892 -2.730 8.595 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.999 -4.115 9.230 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.007 -3.186 7.517 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.734 -4.384 8.592 1.00 0.00 H new ATOM 49 N ARG A 5 1.800 3.650 5.790 1.00 0.00 N ATOM 50 CA ARG A 5 0.510 4.360 5.700 1.00 0.00 C ATOM 51 C ARG A 5 -0.380 3.800 4.590 1.00 0.00 C ATOM 52 O ARG A 5 0.080 3.170 3.650 1.00 0.00 O ATOM 53 CB ARG A 5 0.730 5.860 5.510 1.00 0.00 C ATOM 54 CG ARG A 5 1.490 6.480 6.690 1.00 0.00 C ATOM 55 CD ARG A 5 1.520 7.990 6.520 1.00 0.00 C ATOM 56 NE ARG A 5 2.390 8.600 7.540 1.00 0.00 N ATOM 57 CZ ARG A 5 3.490 9.310 7.300 1.00 0.00 C ATOM 58 NH1 ARG A 5 4.130 9.220 6.140 1.00 0.00 N ATOM 59 NH2 ARG A 5 4.110 9.910 8.290 1.00 0.00 N ATOM 0 H ARG A 5 2.308 3.580 4.908 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.012 4.200 6.644 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.287 6.032 4.589 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.234 6.357 5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.006 6.216 7.630 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.505 6.086 6.733 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.882 8.244 5.524 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.511 8.393 6.604 1.00 0.00 H new ATOM 0 HE ARG A 5 2.126 8.467 8.516 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.780 8.598 5.412 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.971 9.773 5.977 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.748 9.831 9.241 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.953 10.455 8.108 1.00 0.00 H new ATOM 66 N ARG A 6 -1.670 4.110 4.730 1.00 0.00 N ATOM 67 CA ARG A 6 -2.660 3.590 3.780 1.00 0.00 C ATOM 68 C ARG A 6 -2.880 4.520 2.590 1.00 0.00 C ATOM 69 O ARG A 6 -3.060 5.740 2.710 1.00 0.00 O ATOM 70 CB ARG A 6 -3.980 3.150 4.430 1.00 0.00 C ATOM 71 CG ARG A 6 -4.650 4.210 5.310 1.00 0.00 C ATOM 72 CD ARG A 6 -4.900 3.620 6.700 1.00 0.00 C ATOM 73 NE ARG A 6 -3.620 3.450 7.420 1.00 0.00 N ATOM 74 CZ ARG A 6 -3.030 4.370 8.190 1.00 0.00 C ATOM 75 NH1 ARG A 6 -3.690 5.470 8.540 1.00 0.00 N ATOM 76 NH2 ARG A 6 -1.860 4.140 8.770 1.00 0.00 N ATOM 0 H ARG A 6 -2.049 4.702 5.470 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.216 2.675 3.387 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.676 2.859 3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.792 2.263 5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.015 5.093 5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.591 4.531 4.863 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.561 4.275 7.268 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.405 2.658 6.609 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.146 2.553 7.321 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.648 5.613 8.221 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.238 6.171 9.128 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.390 3.245 8.633 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.430 4.858 9.353 1.00 0.00 H new ATOM 83 N SER A 7 -2.560 3.900 1.470 1.00 0.00 N ATOM 84 CA SER A 7 -2.700 4.480 0.120 1.00 0.00 C ATOM 85 C SER A 7 -4.090 5.070 -0.110 1.00 0.00 C ATOM 86 O SER A 7 -5.090 4.370 -0.250 1.00 0.00 O ATOM 87 CB SER A 7 -2.470 3.400 -0.940 1.00 0.00 C ATOM 88 OG SER A 7 -2.330 4.030 -2.210 1.00 0.00 O ATOM 0 H SER A 7 -2.184 2.952 1.459 1.00 0.00 H new ATOM 0 HA SER A 7 -1.958 5.275 0.040 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.576 2.823 -0.704 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.306 2.701 -0.955 1.00 0.00 H new ATOM 0 HG SER A 7 -1.411 3.917 -2.532 1.00 0.00 H new ATOM 91 N ALA A 8 -4.130 6.400 -0.030 1.00 0.00 N ATOM 92 CA ALA A 8 -5.340 7.190 -0.340 1.00 0.00 C ATOM 93 C ALA A 8 -5.820 7.050 -1.800 1.00 0.00 C ATOM 94 O ALA A 8 -7.010 7.180 -2.070 1.00 0.00 O ATOM 95 CB ALA A 8 -5.080 8.660 -0.010 1.00 0.00 C ATOM 0 H ALA A 8 -3.330 6.967 0.250 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.144 6.791 0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.970 9.247 -0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.841 8.758 1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.243 9.024 -0.606 1.00 0.00 H new ATOM 97 N GLY A 9 -4.900 6.670 -2.690 1.00 0.00 N ATOM 98 CA GLY A 9 -5.160 6.500 -4.130 1.00 0.00 C ATOM 99 C GLY A 9 -5.560 5.060 -4.520 1.00 0.00 C ATOM 100 O GLY A 9 -5.520 4.730 -5.710 1.00 0.00 O ATOM 0 H GLY A 9 -3.935 6.467 -2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.955 7.183 -4.430 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.268 6.784 -4.688 1.00 0.00 H new ATOM 102 N PHE A 10 -5.970 4.250 -3.550 1.00 0.00 N ATOM 103 CA PHE A 10 -6.340 2.850 -3.810 1.00 0.00 C ATOM 104 C PHE A 10 -7.770 2.550 -3.370 1.00 0.00 C ATOM 105 O PHE A 10 -8.140 2.610 -2.200 1.00 0.00 O ATOM 106 CB PHE A 10 -5.360 1.870 -3.160 1.00 0.00 C ATOM 107 CG PHE A 10 -5.500 0.450 -3.750 1.00 0.00 C ATOM 108 CD1 PHE A 10 -6.550 -0.400 -3.320 1.00 0.00 C ATOM 109 CD2 PHE A 10 -4.610 0.050 -4.770 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.720 -1.650 -3.940 1.00 0.00 C ATOM 111 CE2 PHE A 10 -4.780 -1.210 -5.380 1.00 0.00 C ATOM 112 CZ PHE A 10 -5.840 -2.050 -4.970 1.00 0.00 C ATOM 0 H PHE A 10 -6.057 4.532 -2.574 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.285 2.711 -4.890 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.340 2.225 -3.304 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.537 1.837 -2.085 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.212 -0.090 -2.525 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.807 0.702 -5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.522 -2.303 -3.629 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.103 -1.532 -6.157 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.979 -3.008 -5.449 1.00 0.00 H new ATOM 114 N LYS A 11 -8.500 2.080 -4.380 1.00 0.00 N ATOM 115 CA LYS A 11 -9.900 1.690 -4.280 1.00 0.00 C ATOM 116 C LYS A 11 -10.150 0.190 -4.130 1.00 0.00 C ATOM 117 O LYS A 11 -9.820 -0.600 -5.020 1.00 0.00 O ATOM 118 CB LYS A 11 -10.600 2.220 -5.530 1.00 0.00 C ATOM 119 CG LYS A 11 -10.850 3.720 -5.440 1.00 0.00 C ATOM 120 CD LYS A 11 -11.880 3.920 -4.340 1.00 0.00 C ATOM 121 CE LYS A 11 -12.780 5.110 -4.580 1.00 0.00 C ATOM 122 NZ LYS A 11 -13.780 4.900 -3.540 1.00 0.00 N ATOM 0 H LYS A 11 -8.119 1.957 -5.318 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.296 2.118 -3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.991 2.004 -6.408 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.548 1.700 -5.665 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.928 4.254 -5.210 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.216 4.110 -6.390 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.491 3.021 -4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.366 4.047 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.254 6.058 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.214 5.107 -5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.459 5.688 -3.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.284 4.008 -3.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.312 4.855 -2.612 1.00 0.00 H new ATOM 127 N GLY A 12 -10.490 -0.170 -2.900 1.00 0.00 N ATOM 128 CA GLY A 12 -11.090 -1.470 -2.560 1.00 0.00 C ATOM 129 C GLY A 12 -10.140 -2.680 -2.730 1.00 0.00 C ATOM 130 O GLY A 12 -9.140 -2.750 -2.020 1.00 0.00 O ATOM 0 H GLY A 12 -10.358 0.437 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -11.435 -1.437 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.970 -1.624 -3.185 1.00 0.00 H new ATOM 132 N PRO A 13 -10.460 -3.610 -3.640 1.00 0.00 N ATOM 133 CA PRO A 13 -9.860 -4.950 -3.640 1.00 0.00 C ATOM 134 C PRO A 13 -8.420 -5.080 -4.170 1.00 0.00 C ATOM 135 O PRO A 13 -8.170 -5.180 -5.370 1.00 0.00 O ATOM 136 CB PRO A 13 -10.870 -5.810 -4.400 1.00 0.00 C ATOM 137 CG PRO A 13 -11.450 -4.840 -5.430 1.00 0.00 C ATOM 138 CD PRO A 13 -11.470 -3.490 -4.720 1.00 0.00 C ATOM 0 HA PRO A 13 -9.696 -5.275 -2.612 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.392 -6.666 -4.877 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.642 -6.204 -3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.837 -4.805 -6.331 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.451 -5.141 -5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.221 -2.680 -5.405 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.458 -3.272 -4.314 1.00 0.00 H new ATOM 139 N CYS A 14 -7.490 -5.190 -3.230 1.00 0.00 N ATOM 140 CA CYS A 14 -6.100 -5.600 -3.530 1.00 0.00 C ATOM 141 C CYS A 14 -5.870 -7.100 -3.340 1.00 0.00 C ATOM 142 O CYS A 14 -5.260 -7.590 -2.400 1.00 0.00 O ATOM 143 CB CYS A 14 -5.050 -4.730 -2.820 1.00 0.00 C ATOM 144 SG CYS A 14 -5.290 -4.320 -1.050 1.00 0.00 S ATOM 0 H CYS A 14 -7.663 -5.002 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.957 -5.414 -4.594 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.087 -5.233 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.975 -3.791 -3.368 1.00 0.00 H new ATOM 146 N MET A 15 -6.310 -7.840 -4.360 1.00 0.00 N ATOM 147 CA MET A 15 -6.100 -9.300 -4.430 1.00 0.00 C ATOM 148 C MET A 15 -4.640 -9.740 -4.620 1.00 0.00 C ATOM 149 O MET A 15 -4.290 -10.910 -4.460 1.00 0.00 O ATOM 150 CB MET A 15 -7.040 -9.910 -5.480 1.00 0.00 C ATOM 151 CG MET A 15 -8.350 -10.370 -4.820 1.00 0.00 C ATOM 152 SD MET A 15 -9.250 -9.080 -3.890 1.00 0.00 S ATOM 153 CE MET A 15 -10.520 -10.090 -3.150 1.00 0.00 C ATOM 0 H MET A 15 -6.818 -7.455 -5.157 1.00 0.00 H new ATOM 0 HA MET A 15 -6.353 -9.695 -3.446 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.254 -9.176 -6.257 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.553 -10.755 -5.966 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.009 -10.763 -5.594 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.127 -11.194 -4.143 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.172 -9.465 -2.539 1.00 0.00 H new ATOM 0 HE2 MET A 15 -11.107 -10.569 -3.934 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.059 -10.854 -2.524 1.00 0.00 H new ATOM 155 N SER A 16 -3.800 -8.760 -4.960 1.00 0.00 N ATOM 156 CA SER A 16 -2.340 -8.900 -4.990 1.00 0.00 C ATOM 157 C SER A 16 -1.700 -7.670 -4.340 1.00 0.00 C ATOM 158 O SER A 16 -2.160 -6.540 -4.530 1.00 0.00 O ATOM 159 CB SER A 16 -1.850 -9.030 -6.440 1.00 0.00 C ATOM 160 OG SER A 16 -0.440 -9.220 -6.470 1.00 0.00 O ATOM 0 H SER A 16 -4.120 -7.829 -5.227 1.00 0.00 H new ATOM 0 HA SER A 16 -2.055 -9.797 -4.440 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.347 -9.870 -6.925 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.115 -8.135 -7.002 1.00 0.00 H new ATOM 0 HG SER A 16 -0.141 -9.303 -7.400 1.00 0.00 H new ATOM 163 N ASN A 17 -0.630 -7.910 -3.590 1.00 0.00 N ATOM 164 CA ASN A 17 0.230 -6.830 -3.070 1.00 0.00 C ATOM 165 C ASN A 17 0.870 -6.000 -4.200 1.00 0.00 C ATOM 166 O ASN A 17 1.090 -4.800 -4.040 1.00 0.00 O ATOM 167 CB ASN A 17 1.290 -7.400 -2.110 1.00 0.00 C ATOM 168 CG ASN A 17 2.360 -8.260 -2.790 1.00 0.00 C ATOM 169 OD1 ASN A 17 2.090 -9.320 -3.330 1.00 0.00 O ATOM 170 ND2 ASN A 17 3.550 -7.730 -2.890 1.00 0.00 N ATOM 0 H ASN A 17 -0.328 -8.847 -3.322 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.404 -6.144 -2.508 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.779 -6.573 -1.595 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.789 -7.998 -1.349 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.276 -8.204 -3.428 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.753 -6.843 -2.430 1.00 0.00 H new ATOM 174 N LYS A 18 1.020 -6.630 -5.360 1.00 0.00 N ATOM 175 CA LYS A 18 1.480 -5.990 -6.610 1.00 0.00 C ATOM 176 C LYS A 18 0.560 -4.830 -7.040 1.00 0.00 C ATOM 177 O LYS A 18 1.050 -3.720 -7.250 1.00 0.00 O ATOM 178 CB LYS A 18 1.580 -7.090 -7.680 1.00 0.00 C ATOM 179 CG LYS A 18 2.540 -6.750 -8.820 1.00 0.00 C ATOM 180 CD LYS A 18 1.840 -6.030 -9.970 1.00 0.00 C ATOM 181 CE LYS A 18 2.830 -5.670 -11.090 1.00 0.00 C ATOM 182 NZ LYS A 18 3.490 -4.390 -10.790 1.00 0.00 N ATOM 0 H LYS A 18 0.823 -7.625 -5.471 1.00 0.00 H new ATOM 0 HA LYS A 18 2.457 -5.531 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.905 -8.017 -7.207 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.589 -7.274 -8.094 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.346 -6.123 -8.439 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.998 -7.666 -9.193 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.049 -6.664 -10.371 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.364 -5.123 -9.598 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.577 -6.458 -11.193 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.304 -5.602 -12.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.157 -4.156 -11.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.774 -3.640 -10.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.007 -4.468 -9.891 1.00 0.00 H new ATOM 187 N ASN A 19 -0.750 -5.040 -6.980 1.00 0.00 N ATOM 188 CA ASN A 19 -1.760 -3.990 -7.250 1.00 0.00 C ATOM 189 C ASN A 19 -1.660 -2.770 -6.310 1.00 0.00 C ATOM 190 O ASN A 19 -1.730 -1.630 -6.760 1.00 0.00 O ATOM 191 CB ASN A 19 -3.170 -4.610 -7.220 1.00 0.00 C ATOM 192 CG ASN A 19 -3.350 -5.580 -8.390 1.00 0.00 C ATOM 193 OD1 ASN A 19 -3.110 -6.770 -8.280 1.00 0.00 O ATOM 194 ND2 ASN A 19 -3.690 -5.070 -9.550 1.00 0.00 N ATOM 0 H ASN A 19 -1.157 -5.945 -6.742 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.553 -3.596 -8.245 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.324 -5.135 -6.277 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.922 -3.823 -7.273 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.756 -5.671 -10.372 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.889 -4.073 -9.630 1.00 0.00 H new ATOM 198 N CYS A 20 -1.300 -3.040 -5.060 1.00 0.00 N ATOM 199 CA CYS A 20 -1.050 -2.030 -4.010 1.00 0.00 C ATOM 200 C CYS A 20 0.290 -1.290 -4.200 1.00 0.00 C ATOM 201 O CYS A 20 0.330 -0.050 -4.160 1.00 0.00 O ATOM 202 CB CYS A 20 -1.140 -2.750 -2.650 1.00 0.00 C ATOM 203 SG CYS A 20 -0.910 -1.700 -1.170 1.00 0.00 S ATOM 0 H CYS A 20 -1.167 -3.995 -4.728 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.802 -1.243 -4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.115 -3.233 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.390 -3.541 -2.630 1.00 0.00 H new ATOM 205 N ALA A 21 1.360 -2.040 -4.470 1.00 0.00 N ATOM 206 CA ALA A 21 2.690 -1.490 -4.810 1.00 0.00 C ATOM 207 C ALA A 21 2.670 -0.600 -6.060 1.00 0.00 C ATOM 208 O ALA A 21 3.200 0.510 -6.020 1.00 0.00 O ATOM 209 CB ALA A 21 3.690 -2.640 -4.990 1.00 0.00 C ATOM 0 H ALA A 21 1.336 -3.060 -4.461 1.00 0.00 H new ATOM 0 HA ALA A 21 2.998 -0.851 -3.982 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.670 -2.234 -5.241 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.759 -3.210 -4.064 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.352 -3.294 -5.794 1.00 0.00 H new ATOM 211 N GLN A 22 1.880 -1.000 -7.060 1.00 0.00 N ATOM 212 CA GLN A 22 1.640 -0.240 -8.310 1.00 0.00 C ATOM 213 C GLN A 22 1.220 1.230 -8.070 1.00 0.00 C ATOM 214 O GLN A 22 1.900 2.140 -8.530 1.00 0.00 O ATOM 215 CB GLN A 22 0.550 -0.980 -9.080 1.00 0.00 C ATOM 216 CG GLN A 22 0.930 -1.240 -10.530 1.00 0.00 C ATOM 217 CD GLN A 22 0.040 -2.320 -11.150 1.00 0.00 C ATOM 218 OE1 GLN A 22 -0.130 -3.380 -10.500 1.00 0.00 O flip ATOM 219 NE2 GLN A 22 -0.460 -2.080 -12.270 1.00 0.00 N flip ATOM 0 H GLN A 22 1.372 -1.884 -7.031 1.00 0.00 H new ATOM 0 HA GLN A 22 2.574 -0.186 -8.870 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.343 -1.930 -8.587 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.371 -0.398 -9.049 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.840 -0.317 -11.103 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.974 -1.549 -10.585 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.272 -1.191 -12.733 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.056 -2.773 -12.721 1.00 0.00 H new ATOM 221 N VAL A 23 0.180 1.420 -7.250 1.00 0.00 N ATOM 222 CA VAL A 23 -0.320 2.760 -6.880 1.00 0.00 C ATOM 223 C VAL A 23 0.710 3.530 -6.040 1.00 0.00 C ATOM 224 O VAL A 23 1.010 4.690 -6.310 1.00 0.00 O ATOM 225 CB VAL A 23 -1.680 2.640 -6.160 1.00 0.00 C ATOM 226 CG1 VAL A 23 -2.190 3.950 -5.540 1.00 0.00 C ATOM 227 CG2 VAL A 23 -2.740 2.160 -7.160 1.00 0.00 C ATOM 0 H VAL A 23 -0.341 0.655 -6.822 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.473 3.338 -7.792 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.518 1.935 -5.344 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.150 3.774 -5.055 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.471 4.307 -4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.311 4.700 -6.322 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.703 2.074 -6.656 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.821 2.877 -7.977 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.450 1.188 -7.558 1.00 0.00 H new ATOM 229 N CYS A 24 1.330 2.830 -5.090 1.00 0.00 N ATOM 230 CA CYS A 24 2.250 3.450 -4.130 1.00 0.00 C ATOM 231 C CYS A 24 3.610 3.880 -4.700 1.00 0.00 C ATOM 232 O CYS A 24 4.050 5.000 -4.430 1.00 0.00 O ATOM 233 CB CYS A 24 2.320 2.560 -2.900 1.00 0.00 C ATOM 234 SG CYS A 24 0.790 2.860 -1.960 1.00 0.00 S ATOM 0 H CYS A 24 1.212 1.825 -4.963 1.00 0.00 H new ATOM 0 HA CYS A 24 1.845 4.420 -3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.402 1.511 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.198 2.797 -2.299 1.00 0.00 H new ATOM 236 N GLN A 25 4.080 3.130 -5.690 1.00 0.00 N ATOM 237 CA GLN A 25 5.270 3.480 -6.490 1.00 0.00 C ATOM 238 C GLN A 25 5.070 4.740 -7.340 1.00 0.00 C ATOM 239 O GLN A 25 5.960 5.580 -7.450 1.00 0.00 O ATOM 240 CB GLN A 25 5.690 2.300 -7.370 1.00 0.00 C ATOM 241 CG GLN A 25 6.390 1.230 -6.530 1.00 0.00 C ATOM 242 CD GLN A 25 6.850 0.060 -7.390 1.00 0.00 C ATOM 243 OE1 GLN A 25 7.940 0.190 -7.990 1.00 0.00 O ATOM 244 NE2 GLN A 25 6.110 -0.940 -7.430 1.00 0.00 N ATOM 0 H GLN A 25 3.648 2.250 -5.971 1.00 0.00 H new ATOM 0 HA GLN A 25 6.068 3.704 -5.782 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.814 1.873 -7.858 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.358 2.646 -8.159 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.248 1.669 -6.021 1.00 0.00 H new ATOM 0 HG3 GLN A 25 5.711 0.870 -5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.237 -0.950 -6.903 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.377 -1.750 -7.990 1.00 0.00 H new ATOM 246 N GLN A 26 3.860 4.880 -7.880 1.00 0.00 N ATOM 247 CA GLN A 26 3.380 6.080 -8.580 1.00 0.00 C ATOM 248 C GLN A 26 3.230 7.310 -7.640 1.00 0.00 C ATOM 249 O GLN A 26 3.430 8.440 -8.060 1.00 0.00 O ATOM 250 CB GLN A 26 2.040 5.670 -9.200 1.00 0.00 C ATOM 251 CG GLN A 26 1.470 6.650 -10.230 1.00 0.00 C ATOM 252 CD GLN A 26 0.180 7.340 -9.770 1.00 0.00 C ATOM 253 OE1 GLN A 26 -0.620 6.690 -9.060 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -0.020 8.490 -10.220 1.00 0.00 N flip ATOM 0 H GLN A 26 3.160 4.139 -7.843 1.00 0.00 H new ATOM 0 HA GLN A 26 4.098 6.406 -9.333 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.161 4.697 -9.676 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.311 5.545 -8.400 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.220 7.410 -10.451 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.275 6.115 -11.159 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.691 8.945 -10.792 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.895 8.973 -10.015 1.00 0.00 H new ATOM 256 N GLU A 27 2.970 7.030 -6.370 1.00 0.00 N ATOM 257 CA GLU A 27 2.580 8.020 -5.340 1.00 0.00 C ATOM 258 C GLU A 27 3.720 8.520 -4.430 1.00 0.00 C ATOM 259 O GLU A 27 3.470 9.310 -3.510 1.00 0.00 O ATOM 260 CB GLU A 27 1.490 7.310 -4.530 1.00 0.00 C ATOM 261 CG GLU A 27 0.540 8.230 -3.760 1.00 0.00 C ATOM 262 CD GLU A 27 -0.390 7.330 -2.940 1.00 0.00 C ATOM 263 OE1 GLU A 27 -1.420 6.820 -3.580 1.00 0.00 O ATOM 264 OE2 GLU A 27 -0.160 7.020 -1.780 1.00 0.00 O ATOM 0 H GLU A 27 3.023 6.080 -6.003 1.00 0.00 H new ATOM 0 HA GLU A 27 2.248 8.940 -5.822 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.901 6.693 -5.208 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.969 6.635 -3.821 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.098 8.903 -3.109 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.033 8.853 -4.446 1.00 0.00 H new ATOM 266 N GLY A 28 4.920 7.950 -4.570 1.00 0.00 N ATOM 267 CA GLY A 28 6.120 8.410 -3.830 1.00 0.00 C ATOM 268 C GLY A 28 6.700 7.420 -2.810 1.00 0.00 C ATOM 269 O GLY A 28 7.740 7.680 -2.200 1.00 0.00 O ATOM 0 H GLY A 28 5.097 7.162 -5.193 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.898 8.653 -4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.869 9.334 -3.309 1.00 0.00 H new ATOM 271 N TRP A 29 5.950 6.350 -2.540 1.00 0.00 N ATOM 272 CA TRP A 29 6.370 5.210 -1.700 1.00 0.00 C ATOM 273 C TRP A 29 7.210 4.220 -2.520 1.00 0.00 C ATOM 274 O TRP A 29 6.840 3.880 -3.650 1.00 0.00 O ATOM 275 CB TRP A 29 5.140 4.440 -1.210 1.00 0.00 C ATOM 276 CG TRP A 29 4.140 5.310 -0.440 1.00 0.00 C ATOM 277 CD1 TRP A 29 3.130 6.000 -0.970 1.00 0.00 C ATOM 278 CD2 TRP A 29 4.150 5.550 0.920 1.00 0.00 C ATOM 279 NE1 TRP A 29 2.510 6.690 -0.020 1.00 0.00 N ATOM 280 CE2 TRP A 29 3.100 6.460 1.150 1.00 0.00 C ATOM 281 CE3 TRP A 29 4.960 5.080 1.980 1.00 0.00 C ATOM 282 CZ2 TRP A 29 2.850 6.940 2.460 1.00 0.00 C ATOM 283 CZ3 TRP A 29 4.690 5.540 3.280 1.00 0.00 C ATOM 284 CH2 TRP A 29 3.660 6.470 3.510 1.00 0.00 C ATOM 0 H TRP A 29 5.004 6.243 -2.907 1.00 0.00 H new ATOM 0 HA TRP A 29 6.946 5.610 -0.866 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.636 3.993 -2.067 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.466 3.621 -0.569 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.857 5.998 -2.015 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.706 7.301 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 29 5.766 4.385 1.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 2.057 7.649 2.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.278 5.176 4.110 1.00 0.00 H new ATOM 0 HH2 TRP A 29 3.487 6.831 4.513 1.00 0.00 H new ATOM 287 N GLY A 30 8.050 3.490 -1.800 1.00 0.00 N ATOM 288 CA GLY A 30 8.980 2.510 -2.380 1.00 0.00 C ATOM 289 C GLY A 30 8.440 1.070 -2.260 1.00 0.00 C ATOM 290 O GLY A 30 9.200 0.140 -1.990 1.00 0.00 O ATOM 0 H GLY A 30 8.112 3.557 -0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.151 2.748 -3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.944 2.580 -1.876 1.00 0.00 H new ATOM 292 N GLY A 31 7.140 0.930 -2.470 1.00 0.00 N ATOM 293 CA GLY A 31 6.420 -0.350 -2.350 1.00 0.00 C ATOM 294 C GLY A 31 5.100 -0.220 -1.580 1.00 0.00 C ATOM 295 O GLY A 31 4.780 0.820 -1.010 1.00 0.00 O ATOM 0 H GLY A 31 6.537 1.709 -2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.217 -0.742 -3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.059 -1.075 -1.846 1.00 0.00 H new ATOM 297 N GLY A 32 4.440 -1.370 -1.490 1.00 0.00 N ATOM 298 CA GLY A 32 3.140 -1.510 -0.820 1.00 0.00 C ATOM 299 C GLY A 32 2.700 -2.970 -0.800 1.00 0.00 C ATOM 300 O GLY A 32 3.070 -3.760 -1.660 1.00 0.00 O ATOM 0 H GLY A 32 4.791 -2.244 -1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.208 -1.131 0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.393 -0.906 -1.335 1.00 0.00 H new ATOM 302 N ASN A 33 2.020 -3.300 0.290 1.00 0.00 N ATOM 303 CA ASN A 33 1.410 -4.630 0.440 1.00 0.00 C ATOM 304 C ASN A 33 -0.040 -4.530 0.900 1.00 0.00 C ATOM 305 O ASN A 33 -0.440 -3.640 1.650 1.00 0.00 O ATOM 306 CB ASN A 33 2.240 -5.570 1.330 1.00 0.00 C ATOM 307 CG ASN A 33 2.210 -5.290 2.830 1.00 0.00 C ATOM 308 OD1 ASN A 33 1.560 -5.980 3.610 1.00 0.00 O ATOM 309 ND2 ASN A 33 2.920 -4.270 3.280 1.00 0.00 N ATOM 0 H ASN A 33 1.873 -2.675 1.083 1.00 0.00 H new ATOM 0 HA ASN A 33 1.406 -5.086 -0.550 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.892 -6.590 1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.277 -5.529 0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.929 -4.055 4.277 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.459 -3.698 2.630 1.00 0.00 H new ATOM 313 N CYS A 34 -0.820 -5.460 0.370 1.00 0.00 N ATOM 314 CA CYS A 34 -2.230 -5.600 0.750 1.00 0.00 C ATOM 315 C CYS A 34 -2.260 -6.490 1.990 1.00 0.00 C ATOM 316 O CYS A 34 -1.940 -7.680 1.940 1.00 0.00 O ATOM 317 CB CYS A 34 -3.040 -6.220 -0.380 1.00 0.00 C ATOM 318 SG CYS A 34 -4.830 -6.040 -0.060 1.00 0.00 S ATOM 0 H CYS A 34 -0.505 -6.134 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.675 -4.627 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.784 -5.740 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.787 -7.276 -0.480 1.00 0.00 H new ATOM 320 N ASP A 35 -2.500 -5.830 3.120 1.00 0.00 N ATOM 321 CA ASP A 35 -2.320 -6.460 4.430 1.00 0.00 C ATOM 322 C ASP A 35 -3.580 -7.070 5.050 1.00 0.00 C ATOM 323 O ASP A 35 -4.600 -6.410 5.260 1.00 0.00 O ATOM 324 CB ASP A 35 -1.540 -5.570 5.410 1.00 0.00 C ATOM 325 CG ASP A 35 -2.120 -4.190 5.720 1.00 0.00 C ATOM 326 OD1 ASP A 35 -3.230 -3.870 5.260 1.00 0.00 O ATOM 327 OD2 ASP A 35 -1.400 -3.470 6.440 1.00 0.00 O ATOM 0 H ASP A 35 -2.819 -4.862 3.158 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.697 -7.329 4.219 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.439 -6.112 6.350 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.535 -5.431 5.012 1.00 0.00 H new ATOM 329 N GLY A 36 -3.450 -8.380 5.230 1.00 0.00 N ATOM 330 CA GLY A 36 -4.440 -9.250 5.900 1.00 0.00 C ATOM 331 C GLY A 36 -5.640 -9.540 4.980 1.00 0.00 C ATOM 332 O GLY A 36 -5.490 -10.340 4.050 1.00 0.00 O ATOM 0 H GLY A 36 -2.630 -8.893 4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.966 -10.188 6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.788 -8.772 6.816 1.00 0.00 H new ATOM 334 N PRO A 37 -6.810 -8.940 5.230 1.00 0.00 N ATOM 335 CA PRO A 37 -7.950 -8.990 4.290 1.00 0.00 C ATOM 336 C PRO A 37 -7.500 -8.270 3.010 1.00 0.00 C ATOM 337 O PRO A 37 -7.010 -7.140 3.080 1.00 0.00 O ATOM 338 CB PRO A 37 -9.070 -8.190 4.960 1.00 0.00 C ATOM 339 CG PRO A 37 -8.740 -8.270 6.450 1.00 0.00 C ATOM 340 CD PRO A 37 -7.210 -8.290 6.500 1.00 0.00 C ATOM 0 HA PRO A 37 -8.278 -10.002 4.053 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.088 -7.158 4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.050 -8.617 4.744 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -9.144 -7.416 6.993 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.164 -9.166 6.904 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.801 -7.282 6.577 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.848 -8.848 7.364 1.00 0.00 H new ATOM 341 N PHE A 38 -7.820 -8.880 1.870 1.00 0.00 N ATOM 342 CA PHE A 38 -7.360 -8.420 0.540 1.00 0.00 C ATOM 343 C PHE A 38 -8.030 -7.160 -0.040 1.00 0.00 C ATOM 344 O PHE A 38 -8.330 -7.040 -1.220 1.00 0.00 O ATOM 345 CB PHE A 38 -7.350 -9.600 -0.450 1.00 0.00 C ATOM 346 CG PHE A 38 -6.170 -10.570 -0.290 1.00 0.00 C ATOM 347 CD1 PHE A 38 -5.170 -10.400 0.710 1.00 0.00 C ATOM 348 CD2 PHE A 38 -6.100 -11.670 -1.180 1.00 0.00 C ATOM 349 CE1 PHE A 38 -4.120 -11.330 0.830 1.00 0.00 C ATOM 350 CE2 PHE A 38 -5.040 -12.600 -1.070 1.00 0.00 C ATOM 351 CZ PHE A 38 -4.070 -12.420 -0.060 1.00 0.00 C ATOM 0 H PHE A 38 -8.408 -9.712 1.832 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.343 -8.064 0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.279 -10.159 -0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.340 -9.203 -1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.218 -9.554 1.379 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.855 -11.798 -1.941 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.365 -11.209 1.593 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.973 -13.437 -1.750 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.268 -13.138 0.032 1.00 0.00 H new ATOM 353 N ARG A 39 -8.300 -6.240 0.880 1.00 0.00 N ATOM 354 CA ARG A 39 -8.770 -4.870 0.630 1.00 0.00 C ATOM 355 C ARG A 39 -7.870 -3.750 1.180 1.00 0.00 C ATOM 356 O ARG A 39 -7.720 -2.730 0.510 1.00 0.00 O ATOM 357 CB ARG A 39 -10.200 -4.640 1.150 1.00 0.00 C ATOM 358 CG ARG A 39 -11.280 -5.130 0.180 1.00 0.00 C ATOM 359 CD ARG A 39 -11.360 -6.660 0.110 1.00 0.00 C ATOM 360 NE ARG A 39 -12.500 -7.080 -0.730 1.00 0.00 N ATOM 361 CZ ARG A 39 -13.760 -7.180 -0.320 1.00 0.00 C ATOM 362 NH1 ARG A 39 -14.120 -6.910 0.930 1.00 0.00 N ATOM 363 NH2 ARG A 39 -14.680 -7.680 -1.130 1.00 0.00 N ATOM 0 H ARG A 39 -8.193 -6.434 1.876 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.739 -4.801 -0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.319 -5.152 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.345 -3.576 1.338 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.247 -4.733 0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.076 -4.735 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.432 -7.060 -0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.469 -7.071 1.114 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.304 -7.312 -1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -13.419 -6.615 1.610 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.097 -6.998 1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -14.421 -7.988 -2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -15.648 -7.757 -0.817 1.00 0.00 H new ATOM 370 N ARG A 40 -7.200 -3.960 2.320 1.00 0.00 N ATOM 371 CA ARG A 40 -6.400 -2.880 2.930 1.00 0.00 C ATOM 372 C ARG A 40 -5.050 -2.800 2.220 1.00 0.00 C ATOM 373 O ARG A 40 -4.230 -3.710 2.300 1.00 0.00 O ATOM 374 CB ARG A 40 -6.010 -3.040 4.410 1.00 0.00 C ATOM 375 CG ARG A 40 -6.960 -3.770 5.350 1.00 0.00 C ATOM 376 CD ARG A 40 -8.280 -3.040 5.470 1.00 0.00 C ATOM 377 NE ARG A 40 -9.300 -4.050 5.150 1.00 0.00 N ATOM 378 CZ ARG A 40 -10.480 -4.140 5.750 1.00 0.00 C ATOM 379 NH1 ARG A 40 -10.600 -3.800 7.030 1.00 0.00 N ATOM 380 NH2 ARG A 40 -11.440 -4.900 5.270 1.00 0.00 N ATOM 0 H ARG A 40 -7.192 -4.843 2.831 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.057 -2.015 2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.052 -3.558 4.443 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.847 -2.042 4.817 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.133 -4.782 4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.502 -3.862 6.335 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.421 -2.640 6.474 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.329 -2.196 4.781 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.086 -4.727 4.418 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.786 -3.471 7.549 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.506 -3.868 7.493 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.286 -5.438 4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.338 -4.952 5.751 1.00 0.00 H new ATOM 387 N CYS A 41 -4.810 -1.640 1.640 1.00 0.00 N ATOM 388 CA CYS A 41 -3.530 -1.350 0.970 1.00 0.00 C ATOM 389 C CYS A 41 -2.660 -0.400 1.800 1.00 0.00 C ATOM 390 O CYS A 41 -2.900 0.810 1.880 1.00 0.00 O ATOM 391 CB CYS A 41 -3.800 -0.840 -0.450 1.00 0.00 C ATOM 392 SG CYS A 41 -2.330 -0.240 -1.360 1.00 0.00 S ATOM 0 H CYS A 41 -5.480 -0.871 1.612 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.950 -2.269 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.260 -1.644 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.528 -0.031 -0.395 1.00 0.00 H new ATOM 394 N LYS A 42 -1.760 -1.040 2.540 1.00 0.00 N ATOM 395 CA LYS A 42 -0.690 -0.330 3.270 1.00 0.00 C ATOM 396 C LYS A 42 0.650 -0.320 2.550 1.00 0.00 C ATOM 397 O LYS A 42 1.190 -1.330 2.100 1.00 0.00 O ATOM 398 CB LYS A 42 -0.550 -0.850 4.690 1.00 0.00 C ATOM 399 CG LYS A 42 -1.630 -0.170 5.520 1.00 0.00 C ATOM 400 CD LYS A 42 -1.440 -0.460 7.000 1.00 0.00 C ATOM 401 CE LYS A 42 -2.290 0.510 7.810 1.00 0.00 C ATOM 402 NZ LYS A 42 -3.460 -0.190 8.350 1.00 0.00 N ATOM 0 H LYS A 42 -1.742 -2.053 2.657 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.007 0.712 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.667 -1.933 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.440 -0.626 5.087 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.601 0.906 5.350 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.613 -0.517 5.200 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.727 -1.488 7.222 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.389 -0.357 7.272 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.700 0.934 8.623 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.610 1.341 7.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.038 0.475 8.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.027 -0.574 7.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.146 -0.968 8.964 1.00 0.00 H new ATOM 407 N CYS A 43 1.200 0.880 2.560 1.00 0.00 N ATOM 408 CA CYS A 43 2.380 1.240 1.760 1.00 0.00 C ATOM 409 C CYS A 43 3.560 1.710 2.600 1.00 0.00 C ATOM 410 O CYS A 43 3.420 2.390 3.610 1.00 0.00 O ATOM 411 CB CYS A 43 1.950 2.270 0.720 1.00 0.00 C ATOM 412 SG CYS A 43 0.840 1.470 -0.490 1.00 0.00 S ATOM 0 H CYS A 43 0.843 1.649 3.127 1.00 0.00 H new ATOM 0 HA CYS A 43 2.754 0.347 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.441 3.103 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.824 2.681 0.214 1.00 0.00 H new ATOM 414 N ILE A 44 4.720 1.400 2.030 1.00 0.00 N ATOM 415 CA ILE A 44 6.000 1.370 2.750 1.00 0.00 C ATOM 416 C ILE A 44 7.110 2.230 2.150 1.00 0.00 C ATOM 417 O ILE A 44 7.280 2.320 0.930 1.00 0.00 O ATOM 418 CB ILE A 44 6.540 -0.070 2.900 1.00 0.00 C ATOM 419 CG1 ILE A 44 6.330 -0.960 1.670 1.00 0.00 C ATOM 420 CG2 ILE A 44 5.970 -0.740 4.140 1.00 0.00 C ATOM 421 CD1 ILE A 44 7.650 -1.550 1.180 1.00 0.00 C ATOM 0 H ILE A 44 4.805 1.159 1.043 1.00 0.00 H new ATOM 0 HA ILE A 44 5.747 1.800 3.719 1.00 0.00 H new ATOM 0 HB ILE A 44 7.619 0.042 3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.638 -1.766 1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.871 -0.378 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.366 -1.752 4.221 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.251 -0.168 5.024 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.883 -0.781 4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 44 7.467 -2.176 0.307 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.332 -0.743 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.095 -2.153 1.972 1.00 0.00 H new ATOM 423 N ARG A 45 7.840 2.830 3.080 1.00 0.00 N ATOM 424 CA ARG A 45 9.170 3.440 2.840 1.00 0.00 C ATOM 425 C ARG A 45 9.920 3.720 4.150 1.00 0.00 C ATOM 426 O ARG A 45 9.340 4.010 5.190 1.00 0.00 O ATOM 427 CB ARG A 45 9.130 4.690 1.940 1.00 0.00 C ATOM 428 CG ARG A 45 8.540 5.940 2.590 1.00 0.00 C ATOM 429 CD ARG A 45 8.600 7.090 1.590 1.00 0.00 C ATOM 430 NE ARG A 45 8.120 8.330 2.220 1.00 0.00 N ATOM 431 CZ ARG A 45 7.070 9.060 1.840 1.00 0.00 C ATOM 432 NH1 ARG A 45 6.300 8.720 0.810 1.00 0.00 N ATOM 433 NH2 ARG A 45 6.800 10.200 2.450 1.00 0.00 N ATOM 0 H ARG A 45 7.530 2.916 4.048 1.00 0.00 H new ATOM 0 HA ARG A 45 9.731 2.689 2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.145 4.915 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.551 4.457 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.509 5.757 2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.097 6.195 3.492 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.623 7.224 1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.990 6.856 0.717 1.00 0.00 H new ATOM 0 HE ARG A 45 8.643 8.665 3.029 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.504 7.873 0.279 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.506 9.306 0.552 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.395 10.524 3.213 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.997 10.757 2.158 1.00 0.00 H new ATOM 440 N GLN A 46 11.230 3.600 4.030 1.00 0.00 N ATOM 441 CA GLN A 46 12.180 3.900 5.120 1.00 0.00 C ATOM 442 C GLN A 46 12.310 5.420 5.300 1.00 0.00 C ATOM 443 O GLN A 46 12.750 6.130 4.400 1.00 0.00 O ATOM 444 CB GLN A 46 13.540 3.260 4.820 1.00 0.00 C ATOM 445 CG GLN A 46 13.510 1.730 4.840 1.00 0.00 C ATOM 446 CD GLN A 46 13.340 1.150 6.250 1.00 0.00 C ATOM 447 OE1 GLN A 46 12.330 0.450 6.470 1.00 0.00 O ATOM 448 NE2 GLN A 46 14.240 1.420 7.080 1.00 0.00 N ATOM 0 H GLN A 46 11.682 3.289 3.170 1.00 0.00 H new ATOM 0 HA GLN A 46 11.805 3.479 6.053 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.884 3.596 3.842 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.268 3.611 5.552 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.693 1.380 4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 46 14.434 1.349 4.406 1.00 0.00 H new ATOM 0 HE21 GLN A 46 15.030 2.003 6.804 1.00 0.00 H new ATOM 0 HE22 GLN A 46 14.182 1.056 8.031 1.00 0.00 H new ATOM 450 N CYS A 47 11.780 5.870 6.430 1.00 0.00 N ATOM 451 CA CYS A 47 11.710 7.300 6.800 1.00 0.00 C ATOM 452 C CYS A 47 12.780 7.740 7.820 1.00 0.00 C ATOM 453 O CYS A 47 13.220 6.880 8.620 1.00 0.00 O ATOM 454 CB CYS A 47 10.310 7.590 7.330 1.00 0.00 C ATOM 455 SG CYS A 47 9.130 7.900 5.960 1.00 0.00 S ATOM 456 OXT CYS A 47 13.150 8.930 7.770 1.00 0.00 O ATOM 0 H CYS A 47 11.377 5.252 7.134 1.00 0.00 H new ATOM 0 HA CYS A 47 11.920 7.882 5.902 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.963 6.747 7.928 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.341 8.457 7.990 1.00 0.00 H new TER 458 CYS A 47