#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pk0 h GLU 6 N 0.00 -0.30 -0.67 -0.78 5.08 -2.04 -2.28 114.58 113.58 1pk0 h GLU 6 Ca 0.00 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1pk0 h GLU 6 Cb 0.00 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.29 1pk0 h GLU 6 CO 0.00 -0.20 0.44 0.93 -1.00 0.00 0.00 179.01 179.17 1pk0 h GLU 7 N -0.31 0.88 0.00 2.33 5.08 -2.04 0.18 114.58 120.69 1pk0 h GLU 7 Ca 0.03 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1pk0 h GLU 7 Cb 0.34 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.39 1pk0 h GLU 7 CO -0.10 0.59 0.00 1.04 -1.00 0.00 0.00 179.01 179.54 1pk0 n GLN 8 N -4.61 0.00 -0.24 2.33 1.13 -0.96 0.15 117.38 115.17 1pk0 n GLN 8 Ca 0.06 0.81 0.15 0.00 -1.94 0.00 0.00 57.00 56.07 1pk0 n GLN 8 Cb 0.02 -1.44 0.44 0.00 0.11 0.00 0.00 30.24 29.37 1pk0 n GLN 8 CO 0.00 0.00 0.00 0.82 -1.44 0.00 0.00 177.06 176.44 1pk0 h ILE 9 N 0.00 0.78 -0.53 5.09 2.04 -1.35 0.18 117.51 123.73 1pk0 h ILE 9 Ca 0.00 -0.19 -0.02 0.00 1.00 0.00 0.00 64.86 65.65 1pk0 h ILE 9 Cb 0.00 0.17 -0.03 0.00 -0.74 0.00 0.00 36.82 36.23 1pk0 h ILE 9 CO 0.00 0.10 0.25 0.00 0.00 0.00 0.00 178.15 178.50 1pk0 h ALA 10 N 1.61 1.45 0.19 1.87 0.00 0.18 -0.79 119.26 123.76 1pk0 h ALA 10 Ca 0.44 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1pk0 h ALA 10 Cb 0.88 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1pk0 h ALA 10 CO -0.19 0.44 -0.09 0.93 0.00 0.00 0.00 179.25 180.34 1pk0 h GLU 11 N 0.74 -0.24 -0.27 0.00 5.08 0.45 -2.27 114.58 118.06 1pk0 h GLU 11 Ca 0.18 0.02 0.08 0.00 -1.00 0.00 0.00 59.36 58.64 1pk0 h GLU 11 Cb 0.09 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1pk0 h GLU 11 CO -0.02 0.15 0.27 0.74 -1.00 0.00 0.00 179.01 179.15 1pk0 h PHE 12 N -0.76 0.00 -0.02 4.33 0.04 -1.17 -0.54 116.94 118.83 1pk0 h PHE 12 Ca -0.03 0.00 -0.26 0.00 2.80 0.00 0.00 57.97 60.49 1pk0 h PHE 12 Cb 0.51 0.00 0.02 0.00 2.20 0.00 0.00 35.95 38.68 1pk0 h PHE 12 CO 0.06 0.00 -1.00 -0.22 -0.60 0.00 0.00 178.31 176.55 1pk0 h LYS 13 N 0.00 0.70 0.24 1.51 3.64 -1.01 -2.91 116.57 118.73 1pk0 h LYS 13 Ca 0.13 -0.72 0.00 0.00 -1.27 0.00 0.00 60.65 58.80 1pk0 h LYS 13 Cb 0.67 0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 32.66 1pk0 h LYS 13 CO -0.00 1.30 -0.25 0.93 -2.27 0.00 0.00 179.45 179.16 1pk0 h GLU 14 N 0.41 -0.51 -0.20 1.90 4.39 -0.49 -2.70 114.58 117.38 1pk0 h GLU 14 Ca -0.12 0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.60 1pk0 h GLU 14 Cb 1.65 0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 30.41 1pk0 h GLU 14 CO 0.20 -0.34 0.05 0.00 -1.16 0.00 0.00 179.01 177.75 1pk0 h ALA 15 N 0.13 0.26 -0.77 3.43 0.00 -1.66 -2.60 119.26 118.06 1pk0 h ALA 15 Ca -0.00 -0.15 0.18 0.00 0.00 0.00 0.00 54.91 54.93 1pk0 h ALA 15 Cb 0.50 -0.08 -0.13 0.00 0.00 0.00 0.00 17.79 18.08 1pk0 h ALA 15 CO -0.06 -0.09 0.03 0.35 0.00 0.00 0.00 179.25 179.48 1pk0 h PHE 16 N 0.14 -0.01 -0.01 0.00 3.57 -1.44 0.48 116.94 119.67 1pk0 h PHE 16 Ca 0.06 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.62 1pk0 h PHE 16 Cb 0.27 0.12 0.00 0.00 2.79 0.00 0.00 35.95 39.13 1pk0 h PHE 16 CO 0.01 -0.23 -0.03 0.43 -2.23 0.00 0.00 178.31 176.26 1pk0 n SER 17 N -5.33 0.88 -0.05 0.41 7.64 -1.02 -3.89 113.62 112.26 1pk0 n SER 17 Ca 0.14 -1.20 -0.13 0.00 1.01 0.00 0.00 58.87 58.70 1pk0 n SER 17 Cb 0.49 -0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.61 1pk0 n SER 17 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 1pk0 h LEU 18 N 1.34 0.28 -7.74 -3.43 6.46 0.38 -3.41 115.31 109.19 1pk0 h LEU 18 Ca 0.00 -0.44 -0.61 0.00 -0.12 0.00 0.00 57.88 56.71 1pk0 h LEU 18 Cb 0.33 -0.08 -0.37 0.00 -0.73 0.00 0.00 40.66 39.81 1pk0 h LEU 18 CO 0.00 0.66 -0.80 0.12 -0.62 0.00 0.00 178.44 177.80 1pk0 s PHE 19 N -4.45 2.37 -0.35 1.25 2.19 -1.21 -5.02 117.98 112.77 1pk0 s PHE 19 Ca -0.14 -1.60 -0.07 0.00 0.33 0.00 0.00 56.93 55.45 1pk0 s PHE 19 Cb 0.05 -1.60 0.21 0.00 -1.31 0.00 0.00 43.02 40.36 1pk0 s PHE 19 CO 0.73 -0.74 1.07 0.34 1.83 0.00 0.00 175.22 178.44 1pk0 s ASP 20 N 1.41 -0.36 0.00 6.13 3.68 -1.26 -4.92 116.67 121.35 1pk0 s ASP 20 Ca -0.02 -0.37 0.00 0.00 2.13 0.00 0.00 52.55 54.29 1pk0 s ASP 20 Cb -0.17 0.47 0.00 0.00 -1.45 0.00 0.00 42.92 41.77 1pk0 s ASP 20 CO -0.08 -0.02 0.34 1.17 0.13 0.00 0.00 175.17 176.72 1pk0 n LYS 21 N 2.87 0.68 0.01 4.34 0.00 -1.26 -2.84 118.16 121.96 1pk0 n LYS 21 Ca 0.11 0.00 -0.22 0.00 0.00 0.00 0.00 58.31 58.20 1pk0 n LYS 21 Cb 0.64 -1.34 -0.14 0.00 0.00 0.00 0.00 35.03 34.19 1pk0 n LYS 21 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.40 177.62 1pk0 h ASP 22 N 0.32 0.40 0.00 3.14 3.58 -1.95 -3.50 116.42 118.41 1pk0 h ASP 22 Ca 0.00 -0.86 0.00 0.00 0.42 0.00 0.00 57.03 56.59 1pk0 h ASP 22 Cb 0.34 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 41.26 1pk0 h ASP 22 CO 0.00 1.67 0.00 0.61 -2.88 0.00 0.00 179.24 178.64 1pk0 n GLY 23 N 1.78 2.02 0.37 -0.78 0.00 -1.13 -4.75 105.19 102.69 1pk0 n GLY 23 Ca -0.26 -0.64 0.14 0.00 0.00 0.00 0.00 46.02 45.26 1pk0 n GLY 23 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1pk0 h ASP 24 N 0.00 0.71 0.00 1.61 3.32 -1.96 -3.45 116.42 116.65 1pk0 h ASP 24 Ca 0.00 0.09 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1pk0 h ASP 24 Cb 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 39.51 1pk0 h ASP 24 CO 0.00 0.25 0.00 0.61 -1.72 0.00 0.00 179.24 178.38 1pk0 n GLY 25 N -1.37 0.11 2.89 2.75 0.00 -1.26 -5.10 105.19 103.21 1pk0 n GLY 25 Ca 0.23 -0.52 -0.10 0.00 0.00 0.00 0.00 46.02 45.62 1pk0 n GLY 25 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1pk0 s THR 26 N 0.00 -0.57 0.50 2.61 2.01 -1.25 -4.31 115.64 114.63 1pk0 s THR 26 Ca 0.00 -0.09 0.08 0.00 0.31 0.00 0.00 61.69 61.99 1pk0 s THR 26 Cb 0.00 -0.80 0.08 0.00 0.01 0.00 0.00 72.50 71.79 1pk0 s THR 26 CO 0.00 -0.14 0.70 2.30 -0.69 0.00 0.00 174.62 176.79 1pk0 n ILE 27 N 5.36 0.00 -4.24 1.82 -5.35 0.14 -4.62 119.36 112.46 1pk0 n ILE 27 Ca -0.04 -1.66 -0.25 0.00 -0.27 0.00 0.00 62.75 60.54 1pk0 n ILE 27 Cb 0.50 -0.60 -0.08 0.00 -1.74 0.00 0.00 39.64 37.72 1pk0 n ILE 27 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1pk0 s THR 28 N -2.12 2.52 -0.90 7.28 -4.23 -1.26 -1.08 115.64 115.85 1pk0 s THR 28 Ca 0.53 -1.83 0.26 0.00 -1.18 0.00 0.00 61.69 59.47 1pk0 s THR 28 Cb -0.04 -2.92 0.23 0.00 1.34 0.00 0.00 72.50 71.12 1pk0 s THR 28 CO 0.33 -0.11 1.81 0.41 -0.54 0.00 0.00 174.62 176.53 1pk0 n THR 29 N -1.09 0.34 0.49 3.99 -1.04 -1.26 -1.08 114.28 114.62 1pk0 n THR 29 Ca -0.03 -0.02 0.10 0.00 -2.04 0.00 0.00 64.05 62.07 1pk0 n THR 29 Cb 0.63 -0.64 0.43 0.00 -1.82 0.00 0.00 70.33 68.93 1pk0 n THR 29 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 1pk0 n LYS 30 N -1.73 0.12 0.00 -2.82 5.02 -1.26 -3.26 118.16 114.23 1pk0 n LYS 30 Ca 0.06 0.32 0.00 0.00 -2.02 0.00 0.00 58.31 56.67 1pk0 n LYS 30 Cb 0.33 -1.71 0.00 0.00 -0.02 0.00 0.00 35.03 33.63 1pk0 n LYS 30 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1pk0 n GLU 31 N -1.93 3.14 -0.34 1.97 0.28 -1.02 -4.79 120.64 117.94 1pk0 n GLU 31 Ca 0.03 0.00 0.24 0.00 -0.16 0.00 0.00 57.16 57.27 1pk0 n GLU 31 Cb 0.23 -0.59 0.48 0.00 1.43 0.00 0.00 31.44 32.99 1pk0 n GLU 31 CO 0.00 0.00 0.00 1.25 -0.16 0.00 0.00 177.13 178.22 1pk0 h LEU 32 N 0.00 0.52 0.39 -1.84 5.85 -1.08 0.83 115.31 119.97 1pk0 h LEU 32 Ca 0.00 0.18 -0.02 0.00 0.84 0.00 0.00 57.88 58.88 1pk0 h LEU 32 Cb 0.00 0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.16 1pk0 h LEU 32 CO 0.00 -0.11 -0.19 1.23 -0.34 0.00 0.00 178.44 179.04 1pk0 h GLY 33 N 0.34 -0.54 -0.16 3.75 0.00 -1.87 -2.48 103.07 102.11 1pk0 h GLY 33 Ca 0.73 0.20 0.25 0.00 0.00 0.00 0.00 47.33 48.51 1pk0 h GLY 33 CO -0.57 -0.20 0.62 -0.84 0.00 0.00 0.00 176.54 175.54 1pk0 h THR 34 N -0.66 0.53 0.85 4.70 2.02 -1.19 0.58 112.91 119.74 1pk0 h THR 34 Ca -0.05 -0.18 -0.04 0.00 0.77 0.00 0.00 66.41 66.90 1pk0 h THR 34 Cb 0.48 -0.05 0.01 0.00 -1.74 0.00 0.00 68.15 66.84 1pk0 h THR 34 CO 0.09 0.10 -0.41 0.58 0.37 0.00 0.00 175.52 176.24 1pk0 h VAL 35 N 0.53 0.11 -0.02 3.16 2.07 -1.12 0.15 116.25 121.13 1pk0 h VAL 35 Ca 0.64 -0.08 0.00 0.00 0.82 0.00 0.00 66.70 68.08 1pk0 h VAL 35 Cb 1.31 0.12 -0.00 0.00 -1.52 0.00 0.00 31.29 31.20 1pk0 h VAL 35 CO -0.44 0.00 0.03 0.24 0.02 0.00 0.00 177.57 177.43 1pk0 h MET 36 N -1.22 0.00 0.16 1.57 2.86 -0.80 -0.38 114.93 117.13 1pk0 h MET 36 Ca -0.12 0.00 -0.32 0.00 -2.06 0.00 0.00 59.70 57.20 1pk0 h MET 36 Cb 0.89 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.55 1pk0 h MET 36 CO 0.19 0.00 -1.54 0.00 1.06 0.00 0.00 176.91 176.62 1pk0 h ARG 37 N 0.00 0.35 0.00 1.72 3.08 -0.57 -0.55 114.38 118.40 1pk0 h ARG 37 Ca 0.01 -0.59 -0.05 0.00 0.07 0.00 0.00 59.98 59.41 1pk0 h ARG 37 Cb 0.06 0.22 -0.01 0.00 0.08 0.00 0.00 29.97 30.33 1pk0 h ARG 37 CO -0.00 1.24 -0.23 1.03 -1.07 0.00 0.00 179.97 180.94 1pk0 h SER 38 N 0.09 0.00 -0.33 7.04 0.87 0.23 -2.54 113.55 118.91 1pk0 h SER 38 Ca -0.26 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.30 1pk0 h SER 38 Cb 2.06 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 64.02 1pk0 h SER 38 CO 0.19 0.23 0.00 -0.11 -0.53 0.00 0.00 176.83 176.62 1pk0 n LEU 39 N -3.38 2.85 -0.71 2.23 7.94 -0.24 -4.90 117.00 120.78 1pk0 n LEU 39 Ca 0.00 -1.44 0.00 0.00 -1.11 0.00 0.00 56.01 53.47 1pk0 n LEU 39 Cb 0.44 -0.45 0.00 0.00 0.53 0.00 0.00 43.42 43.94 1pk0 n LEU 39 CO 0.34 0.47 0.00 0.61 -1.11 0.00 0.00 177.39 177.70 1pk0 n GLY 40 N 0.66 0.52 3.24 -3.96 0.00 -0.96 -5.03 105.19 99.66 1pk0 n GLY 40 Ca 0.14 -0.38 -0.11 0.00 0.00 0.00 0.00 46.02 45.66 1pk0 n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1pk0 s GLN 41 N -2.92 0.79 -0.53 1.61 -0.21 -0.22 -4.99 119.66 113.19 1pk0 s GLN 41 Ca 0.00 -0.55 0.06 0.00 0.02 0.00 0.00 55.36 54.89 1pk0 s GLN 41 Cb 0.00 0.34 0.21 0.00 1.00 0.00 0.00 33.01 34.56 1pk0 s GLN 41 CO 0.00 -0.25 0.54 0.09 -2.12 0.00 0.00 175.29 173.55 1pk0 n ASN 42 N 0.57 1.63 -4.83 5.90 3.02 -1.26 -3.69 115.26 116.59 1pk0 n ASN 42 Ca -0.18 -2.94 -0.33 0.00 -0.03 0.00 0.00 54.58 51.10 1pk0 n ASN 42 Cb 0.59 -0.65 -0.06 0.00 -0.61 0.00 0.00 39.78 39.05 1pk0 n ASN 42 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1pk0 s PRO 43 N -1.32 4.11 0.20 3.52 0.04 -1.26 -5.02 135.00 135.27 1pk0 s PRO 43 Ca 0.34 0.95 -0.10 0.00 0.04 0.00 0.00 61.00 62.23 1pk0 s PRO 43 Cb 0.09 -2.24 -0.07 0.00 0.04 0.00 0.00 34.50 32.32 1pk0 s PRO 43 CO -0.12 -0.03 0.54 -0.08 0.04 0.00 0.00 177.00 177.35 1pk0 s THR 44 N -2.22 4.93 0.52 1.26 -1.32 -1.26 -4.95 115.64 112.60 1pk0 s THR 44 Ca 0.59 0.52 0.27 0.00 -1.21 0.00 0.00 61.69 61.87 1pk0 s THR 44 Cb -0.09 -3.64 0.27 0.00 -1.51 0.00 0.00 72.50 67.53 1pk0 s THR 44 CO 0.18 0.01 1.82 -0.33 -2.21 0.00 0.00 174.62 174.10 1pk0 h GLU 45 N 2.81 0.00 0.03 7.08 4.39 -1.98 0.22 114.58 127.12 1pk0 h GLU 45 Ca -0.47 0.00 -0.21 0.00 0.34 0.00 0.00 59.36 59.02 1pk0 h GLU 45 Cb 1.17 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.81 1pk0 h GLU 45 CO 0.68 0.00 -0.98 0.00 -1.16 0.00 0.00 179.01 177.56 1pk0 h ALA 46 N 1.37 0.41 0.00 3.43 0.00 -2.02 -3.26 119.26 119.19 1pk0 h ALA 46 Ca 0.00 -0.82 -0.03 0.00 0.00 0.00 0.00 54.91 54.06 1pk0 h ALA 46 Cb 0.60 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1pk0 h ALA 46 CO 0.00 1.05 -0.72 0.93 0.00 0.00 0.00 179.25 180.51 1pk0 h GLU 47 N 0.05 0.00 0.00 0.00 5.08 -0.97 -3.27 114.58 115.47 1pk0 h GLU 47 Ca -0.04 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 1pk0 h GLU 47 Cb 1.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.92 1pk0 h GLU 47 CO 0.14 0.09 0.00 1.28 -1.00 0.00 0.00 179.01 179.52 1pk0 n LEU 48 N -2.88 0.00 -0.04 1.33 4.77 -0.87 -3.86 117.00 115.44 1pk0 n LEU 48 Ca 0.00 0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.89 1pk0 n LEU 48 Cb 0.60 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.66 1pk0 n LEU 48 CO 0.39 0.00 -0.65 0.00 -1.33 0.00 0.00 177.39 175.80 1pk0 n GLN 49 N -0.93 0.23 0.00 3.23 1.13 -1.23 -4.22 117.38 115.59 1pk0 n GLN 49 Ca 0.20 0.10 0.01 0.00 -1.94 0.00 0.00 57.00 55.36 1pk0 n GLN 49 Cb 0.09 -0.89 0.03 0.00 0.11 0.00 0.00 30.24 29.58 1pk0 n GLN 49 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 1pk0 n ASP 50 N -3.65 0.00 -0.12 1.08 5.68 -1.23 -2.20 116.55 116.10 1pk0 n ASP 50 Ca -0.16 0.50 -0.22 0.00 -0.50 0.00 0.00 54.79 54.41 1pk0 n ASP 50 Cb 0.48 -0.50 -0.10 0.00 -1.14 0.00 0.00 41.12 39.86 1pk0 n ASP 50 CO 0.00 0.00 0.00 0.23 -1.33 0.00 0.00 177.20 176.10 1pk0 n MET 51 N -1.50 0.55 0.00 0.11 2.81 -1.25 -3.78 117.12 114.06 1pk0 n MET 51 Ca 0.00 0.19 0.02 0.00 -1.81 0.00 0.00 57.70 56.10 1pk0 n MET 51 Cb 0.01 -1.42 0.10 0.00 -0.71 0.00 0.00 33.22 31.21 1pk0 n MET 51 CO 0.00 0.00 0.00 1.51 1.51 0.00 0.00 175.97 178.99 1pk0 n ILE 52 N -3.73 0.00 -0.00 2.02 0.13 -1.00 -2.00 119.36 114.78 1pk0 n ILE 52 Ca -0.46 0.00 -0.00 0.00 -1.10 0.00 0.00 62.75 61.19 1pk0 n ILE 52 Cb 0.89 -0.36 -0.01 0.00 -0.84 0.00 0.00 39.64 39.32 1pk0 n ILE 52 CO 0.00 0.00 0.00 -3.20 2.80 0.00 0.00 176.55 176.15 1pk0 n ASN 53 N -0.61 4.70 -0.03 9.51 5.15 -0.94 -4.12 115.26 128.93 1pk0 n ASN 53 Ca 0.03 0.00 -0.11 0.00 -0.60 0.00 0.00 54.58 53.89 1pk0 n ASN 53 Cb 0.01 0.76 -0.09 0.00 -0.53 0.00 0.00 39.78 39.93 1pk0 n ASN 53 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 1pk0 h GLU 54 N 0.00 -0.05 0.05 1.20 4.81 -1.50 -3.37 114.58 115.71 1pk0 h GLU 54 Ca -0.02 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.94 1pk0 h GLU 54 Cb 0.64 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 30.00 1pk0 h GLU 54 CO 0.00 0.59 -1.43 -0.24 -0.73 0.00 0.00 179.01 177.20 1pk0 h VAL 55 N -0.88 1.23 -2.70 0.32 3.04 -1.84 -3.41 116.25 112.00 1pk0 h VAL 55 Ca -0.01 -2.95 -0.73 0.00 -1.01 0.00 0.00 66.70 62.00 1pk0 h VAL 55 Cb 0.67 2.68 -0.20 0.00 -2.01 0.00 0.00 31.29 32.43 1pk0 h VAL 55 CO 0.01 0.77 0.82 -0.62 -1.01 0.00 0.00 177.57 177.54 1pk0 s ASP 56 N -6.65 6.86 0.00 3.17 3.68 -1.26 -4.75 116.67 117.73 1pk0 s ASP 56 Ca -0.05 -2.60 0.22 0.00 2.13 0.00 0.00 52.55 52.25 1pk0 s ASP 56 Cb 0.08 -2.35 0.58 0.00 -1.45 0.00 0.00 42.92 39.78 1pk0 s ASP 56 CO 0.83 -0.80 1.49 0.00 0.13 0.00 0.00 175.17 176.82 1pk0 n ALA 57 N 5.43 2.40 -0.13 3.66 0.00 -1.26 -4.37 120.51 126.23 1pk0 n ALA 57 Ca 0.26 -1.17 -0.02 0.00 0.00 0.00 0.00 53.44 52.52 1pk0 n ALA 57 Cb 0.46 -0.93 0.22 0.00 0.00 0.00 0.00 19.45 19.20 1pk0 n ALA 57 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1pk0 h ASP 58 N 4.23 0.75 -0.11 0.00 5.19 -1.95 -3.46 116.42 121.07 1pk0 h ASP 58 Ca 0.00 -0.11 -0.05 0.00 -0.62 0.00 0.00 57.03 56.25 1pk0 h ASP 58 Cb 0.96 -0.19 -0.02 0.00 0.18 0.00 0.00 39.33 40.25 1pk0 h ASP 58 CO 0.00 0.71 -0.04 0.61 -3.12 0.00 0.00 179.24 177.40 1pk0 n GLY 59 N -0.97 0.51 0.09 2.75 0.00 -1.26 -4.85 105.19 101.47 1pk0 n GLY 59 Ca 0.04 -0.22 -0.10 0.00 0.00 0.00 0.00 46.02 45.75 1pk0 n GLY 59 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1pk0 n ASN 60 N 0.00 0.46 0.00 1.61 4.13 -1.26 -5.00 115.26 115.20 1pk0 n ASN 60 Ca -0.02 -0.01 0.00 0.00 1.68 0.00 0.00 54.58 56.23 1pk0 n ASN 60 Cb 0.20 0.89 0.00 0.00 -1.54 0.00 0.00 39.78 39.32 1pk0 n ASN 60 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1pk0 n GLY 61 N 1.87 0.63 3.74 7.41 0.00 -1.26 -5.05 105.19 112.54 1pk0 n GLY 61 Ca -0.31 -0.38 -0.36 0.00 0.00 0.00 0.00 46.02 44.96 1pk0 n GLY 61 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1pk0 s THR 62 N -2.00 5.33 0.01 2.61 -4.23 -1.26 -4.24 115.64 111.86 1pk0 s THR 62 Ca 0.00 0.45 0.05 0.00 -1.18 0.00 0.00 61.69 61.01 1pk0 s THR 62 Cb 0.00 -3.58 -0.02 0.00 1.34 0.00 0.00 72.50 70.25 1pk0 s THR 62 CO 0.00 0.43 -0.17 -0.63 -0.54 0.00 0.00 174.62 173.71 1pk0 s ILE 63 N 0.28 1.32 0.00 2.99 1.09 -0.24 -4.97 121.20 121.66 1pk0 s ILE 63 Ca 0.14 -0.85 0.00 0.00 -1.10 0.00 0.00 60.65 58.85 1pk0 s ILE 63 Cb -0.13 -1.12 0.00 0.00 -1.06 0.00 0.00 42.46 40.15 1pk0 s ILE 63 CO 0.03 0.26 0.00 -0.90 -0.10 0.00 0.00 174.94 174.23 1pk0 n ASP 64 N 2.37 1.53 0.07 3.58 5.68 -1.26 0.23 116.55 128.75 1pk0 n ASP 64 Ca -0.16 -0.44 -0.04 0.00 -0.50 0.00 0.00 54.79 53.66 1pk0 n ASP 64 Cb 0.54 0.00 -0.02 0.00 -1.14 0.00 0.00 41.12 40.51 1pk0 n ASP 64 CO 0.00 0.00 0.00 -0.26 -1.33 0.00 0.00 177.20 175.61 1pk0 h PHE 65 N 0.44 -0.22 -1.61 2.11 -1.00 -2.00 -2.91 116.94 111.75 1pk0 h PHE 65 Ca 0.00 -0.01 0.49 0.00 2.81 0.00 0.00 57.97 61.27 1pk0 h PHE 65 Cb 0.00 0.07 -0.10 0.00 3.61 0.00 0.00 35.95 39.54 1pk0 h PHE 65 CO 0.00 -0.13 1.12 -1.35 -1.61 0.00 0.00 178.31 176.34 1pk0 h PRO 66 N -0.65 0.03 0.17 1.51 0.11 -1.98 0.76 132.00 131.96 1pk0 h PRO 66 Ca -0.02 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.08 1pk0 h PRO 66 Cb 0.18 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.28 1pk0 h PRO 66 CO 0.04 0.02 -0.08 0.93 -0.21 0.00 0.00 178.00 178.70 1pk0 h GLU 67 N 0.03 -0.22 -0.59 1.05 5.08 -2.00 -3.20 114.58 114.72 1pk0 h GLU 67 Ca 0.85 0.02 0.03 0.00 -1.00 0.00 0.00 59.36 59.26 1pk0 h GLU 67 Cb 3.11 0.05 -0.04 0.00 0.50 0.00 0.00 28.75 32.37 1pk0 h GLU 67 CO -0.18 0.16 0.35 0.35 -1.00 0.00 0.00 179.01 178.69 1pk0 h PHE 68 N -0.93 0.65 -0.41 4.33 3.57 -0.15 -1.55 116.94 122.46 1pk0 h PHE 68 Ca -0.02 0.02 0.12 0.00 3.53 0.00 0.00 57.97 61.61 1pk0 h PHE 68 Cb 0.49 -0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.00 1pk0 h PHE 68 CO 0.08 0.36 0.38 -0.07 -2.23 0.00 0.00 178.31 176.83 1pk0 h LEU 69 N 0.68 0.00 0.15 0.59 3.38 0.20 -1.13 115.31 119.18 1pk0 h LEU 69 Ca 0.24 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.89 1pk0 h LEU 69 Cb 0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1pk0 h LEU 69 CO -0.12 0.00 -1.58 0.74 0.09 0.00 0.00 178.44 177.57 1pk0 h THR 70 N 0.00 1.12 -0.12 0.22 2.02 -1.28 -2.90 112.91 111.96 1pk0 h THR 70 Ca 0.19 -2.72 -0.00 0.00 0.77 0.00 0.00 66.41 64.65 1pk0 h THR 70 Cb 0.96 2.79 -0.01 0.00 -1.74 0.00 0.00 68.15 70.16 1pk0 h THR 70 CO -0.00 0.83 0.07 0.24 0.37 0.00 0.00 175.52 177.03 1pk0 h MET 71 N 0.09 0.17 -0.10 6.66 2.86 -0.95 -1.40 114.93 122.25 1pk0 h MET 71 Ca -0.27 -0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.34 1pk0 h MET 71 Cb 2.05 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 33.67 1pk0 h MET 71 CO 0.18 0.17 -0.03 0.52 1.06 0.00 0.00 176.91 178.81 1pk0 h MET 72 N 0.12 0.14 0.00 1.72 2.07 -1.54 -0.87 114.93 116.58 1pk0 h MET 72 Ca 0.04 -0.02 0.00 0.00 -2.07 0.00 0.00 59.70 57.66 1pk0 h MET 72 Cb 0.05 -0.03 0.00 0.00 -1.87 0.00 0.00 31.60 29.75 1pk0 h MET 72 CO -0.01 0.19 0.00 0.00 1.07 0.00 0.00 176.91 178.16 1pk0 n ALA 73 N -2.51 1.83 0.01 6.32 0.00 -0.53 -2.21 120.51 123.43 1pk0 n ALA 73 Ca -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1pk0 n ALA 73 Cb 0.16 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.50 1pk0 n ALA 73 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1pk0 n ARG 74 N -0.87 0.00 -0.01 0.00 3.00 -0.35 -4.80 116.66 113.63 1pk0 n ARG 74 Ca 0.05 0.00 -0.09 0.00 -0.00 0.00 0.00 57.85 57.81 1pk0 n ARG 74 Cb 0.02 -0.49 -0.03 0.00 0.00 0.00 0.00 32.46 31.96 1pk0 n ARG 74 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.63 177.41 1pk0 h LYS 75 N 0.00 -0.09 -4.44 -0.14 3.11 -1.43 -3.16 116.57 110.41 1pk0 h LYS 75 Ca 0.00 0.01 -0.62 0.00 -2.81 0.00 0.00 60.65 57.23 1pk0 h LYS 75 Cb 0.80 0.02 0.06 0.00 -1.00 0.00 0.00 32.23 32.10 1pk0 h LYS 75 CO 0.00 -0.06 2.22 -1.33 -2.81 0.00 0.00 179.45 177.47 1pk0 n MET 76 N -5.24 1.39 0.07 1.90 2.81 -0.94 -4.03 117.12 113.08 1pk0 n MET 76 Ca -0.03 -1.72 0.00 0.00 -1.81 0.00 0.00 57.70 54.14 1pk0 n MET 76 Cb 0.16 -2.84 0.00 0.00 -0.71 0.00 0.00 33.22 29.84 1pk0 n MET 76 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 1pk0 n LYS 77 N 6.88 0.00 -0.91 0.03 3.00 -1.20 -4.76 118.16 121.20 1pk0 n LYS 77 Ca 0.48 0.00 -0.00 0.00 -0.00 0.00 0.00 58.31 58.79 1pk0 n LYS 77 Cb 0.38 -0.16 0.33 0.00 0.00 0.00 0.00 35.03 35.58 1pk0 n LYS 77 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1pk0 n ASP 78 N -3.16 4.94 0.00 3.14 -0.08 -1.26 -4.17 116.55 115.97 1pk0 n ASP 78 Ca 0.00 -3.14 0.00 0.00 -1.51 0.00 0.00 54.79 50.14 1pk0 n ASP 78 Cb 0.00 -0.70 0.00 0.00 2.34 0.00 0.00 41.12 42.76 1pk0 n ASP 78 CO 0.00 0.00 0.00 1.07 0.12 0.00 0.00 177.20 178.39 1pk0 n THR 79 N 0.01 0.00 0.04 5.18 5.66 -1.26 -4.74 114.28 119.16 1pk0 n THR 79 Ca 0.34 -0.02 0.00 0.00 -3.05 0.00 0.00 64.05 61.33 1pk0 n THR 79 Cb 1.26 0.41 0.00 0.00 -1.55 0.00 0.00 70.33 70.46 1pk0 n THR 79 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 1pk0 n ASP 80 N -1.15 0.02 0.00 1.09 2.03 -1.26 -3.65 116.55 113.63 1pk0 n ASP 80 Ca 0.00 -0.06 0.02 0.00 0.52 0.00 0.00 54.79 55.27 1pk0 n ASP 80 Cb 0.00 -0.01 0.09 0.00 -0.72 0.00 0.00 41.12 40.48 1pk0 n ASP 80 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 1pk0 n SER 81 N 0.20 0.00 -0.19 1.67 7.64 -1.26 -4.13 113.62 117.55 1pk0 n SER 81 Ca 0.00 -0.81 0.12 0.00 1.01 0.00 0.00 58.87 59.19 1pk0 n SER 81 Cb 0.01 0.00 0.22 0.00 -1.01 0.00 0.00 64.21 63.43 1pk0 n SER 81 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1pk0 n GLU 82 N -0.61 -0.04 0.05 1.43 2.13 -1.24 -0.04 120.64 122.33 1pk0 n GLU 82 Ca 0.02 0.83 -0.02 0.00 0.66 0.00 0.00 57.16 58.65 1pk0 n GLU 82 Cb 0.01 -1.37 -0.01 0.00 0.27 0.00 0.00 31.44 30.34 1pk0 n GLU 82 CO 0.00 0.00 0.00 0.93 -0.41 0.00 0.00 177.13 177.65 1pk0 h GLU 83 N 0.00 -0.14 -0.99 5.31 4.39 -1.94 -1.69 114.58 119.51 1pk0 h GLU 83 Ca 0.39 0.01 0.33 0.00 0.34 0.00 0.00 59.36 60.43 1pk0 h GLU 83 Cb 0.90 0.03 -0.18 0.00 -0.10 0.00 0.00 28.75 29.40 1pk0 h GLU 83 CO -0.50 -0.09 0.24 0.93 -1.16 0.00 0.00 179.01 178.43 1pk0 h GLU 84 N -0.14 0.02 0.70 2.33 3.07 -0.79 0.51 114.58 120.27 1pk0 h GLU 84 Ca -0.01 -0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.81 1pk0 h GLU 84 Cb 0.11 -0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.02 1pk0 h GLU 84 CO 0.02 0.01 -0.33 0.82 -1.40 0.00 0.00 179.01 178.13 1pk0 h ILE 85 N 0.02 0.12 -1.02 3.13 2.04 -1.38 -0.11 117.51 120.32 1pk0 h ILE 85 Ca 0.70 -0.27 0.28 0.00 1.00 0.00 0.00 64.86 66.57 1pk0 h ILE 85 Cb 1.63 0.16 -0.13 0.00 -0.74 0.00 0.00 36.82 37.74 1pk0 h ILE 85 CO -0.85 0.01 0.60 -0.09 0.00 0.00 0.00 178.15 177.83 1pk0 h ARG 86 N -1.18 0.43 -0.20 2.37 2.43 -0.10 0.54 114.38 118.67 1pk0 h ARG 86 Ca -0.10 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 58.98 1pk0 h ARG 86 Cb 0.74 -0.10 -0.00 0.00 -0.42 0.00 0.00 29.97 30.19 1pk0 h ARG 86 CO 0.16 0.29 -0.14 0.93 -1.51 0.00 0.00 179.97 179.69 1pk0 h GLU 87 N 0.45 0.46 -0.76 0.20 5.08 -0.81 -2.78 114.58 116.41 1pk0 h GLU 87 Ca 0.68 -0.22 0.05 0.00 -1.00 0.00 0.00 59.36 58.88 1pk0 h GLU 87 Cb 1.48 -0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.67 1pk0 h GLU 87 CO -0.51 0.77 0.46 0.00 -1.00 0.00 0.00 179.01 178.73 1pk0 h ALA 88 N 0.68 1.03 -0.37 3.43 0.00 0.18 -0.83 119.26 123.38 1pk0 h ALA 88 Ca 0.04 -0.00 0.07 0.00 0.00 0.00 0.00 54.91 55.02 1pk0 h ALA 88 Cb 0.65 -0.19 -0.07 0.00 0.00 0.00 0.00 17.79 18.18 1pk0 h ALA 88 CO 0.04 0.18 -0.10 0.35 0.00 0.00 0.00 179.25 179.72 1pk0 h PHE 89 N 0.85 -0.23 -0.10 0.00 3.57 -0.25 0.17 116.94 120.95 1pk0 h PHE 89 Ca 0.33 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.89 1pk0 h PHE 89 Cb 0.15 0.16 -0.00 0.00 2.79 0.00 0.00 35.95 39.04 1pk0 h PHE 89 CO -0.05 -0.17 0.09 0.00 -2.23 0.00 0.00 178.31 175.94 1pk0 h ARG 90 N -0.02 0.00 -0.31 1.11 3.08 -0.92 -1.87 114.38 115.46 1pk0 h ARG 90 Ca 0.18 0.00 -0.14 0.00 0.07 0.00 0.00 59.98 60.09 1pk0 h ARG 90 Cb 0.29 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.34 1pk0 h ARG 90 CO -0.39 0.00 -0.34 0.28 -1.07 0.00 0.00 179.97 178.45 1pk0 h VAL 91 N 0.00 1.29 -0.11 2.04 2.07 0.41 -3.25 116.25 118.71 1pk0 h VAL 91 Ca 0.05 -1.52 -0.02 0.00 0.82 0.00 0.00 66.70 66.03 1pk0 h VAL 91 Cb 0.22 1.56 -0.00 0.00 -1.52 0.00 0.00 31.29 31.54 1pk0 h VAL 91 CO -0.00 0.49 0.00 -0.26 0.02 0.00 0.00 177.57 177.82 1pk0 h PHE 92 N 0.53 0.20 -0.11 1.57 -1.00 -0.80 -3.38 116.94 113.95 1pk0 h PHE 92 Ca 0.04 -0.03 -0.37 0.00 2.81 0.00 0.00 57.97 60.42 1pk0 h PHE 92 Cb 0.93 -0.05 0.05 0.00 3.61 0.00 0.00 35.95 40.48 1pk0 h PHE 92 CO 0.07 0.43 1.06 -3.47 -1.61 0.00 0.00 178.31 174.79 1pk0 n ASP 93 N -4.81 1.76 -0.19 2.17 2.03 -0.91 -4.76 116.55 111.83 1pk0 n ASP 93 Ca -0.06 -2.57 -0.07 0.00 0.52 0.00 0.00 54.79 52.61 1pk0 n ASP 93 Cb 0.20 -1.22 0.03 0.00 -0.72 0.00 0.00 41.12 39.40 1pk0 n ASP 93 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 1pk0 h LYS 94 N 10.09 0.77 0.00 -0.67 1.57 -1.81 -2.28 116.57 124.24 1pk0 h LYS 94 Ca 0.20 -0.08 0.00 0.00 -1.87 0.00 0.00 60.65 58.90 1pk0 h LYS 94 Cb 0.83 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.99 1pk0 h LYS 94 CO 1.56 0.58 0.00 -0.40 -0.57 0.00 0.00 179.45 180.62 1pk0 n ASP 95 N -4.62 0.00 -2.98 0.86 5.75 -1.26 -4.87 116.55 109.43 1pk0 n ASP 95 Ca 0.03 -0.19 -0.21 0.00 -0.01 0.00 0.00 54.79 54.41 1pk0 n ASP 95 Cb 0.08 -0.19 0.01 0.00 -1.03 0.00 0.00 41.12 39.98 1pk0 n ASP 95 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1pk0 n GLY 96 N 0.31 -0.50 0.22 6.12 0.00 -0.86 -4.85 105.19 105.63 1pk0 n GLY 96 Ca 0.11 0.08 0.14 0.00 0.00 0.00 0.00 46.02 46.35 1pk0 n GLY 96 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1pk0 n ASN 97 N -2.27 0.84 0.00 1.61 6.94 -1.26 -4.91 115.26 116.20 1pk0 n ASN 97 Ca -0.10 -0.85 0.00 0.00 -0.02 0.00 0.00 54.58 53.61 1pk0 n ASN 97 Cb 0.60 0.03 0.00 0.00 -2.36 0.00 0.00 39.78 38.05 1pk0 n ASN 97 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1pk0 n GLY 98 N 1.28 1.04 3.27 4.83 0.00 -1.26 -5.03 105.19 109.31 1pk0 n GLY 98 Ca 0.14 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.97 1pk0 n GLY 98 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1pk0 s TYR 99 N -2.59 1.54 -0.27 1.61 1.51 -1.26 -4.19 117.35 113.70 1pk0 s TYR 99 Ca 0.00 -0.51 -0.11 0.00 -1.01 0.00 0.00 57.07 55.43 1pk0 s TYR 99 Cb 0.00 -0.80 -0.05 0.00 -0.11 0.00 0.00 41.96 41.00 1pk0 s TYR 99 CO 0.00 0.20 0.20 0.42 -1.11 0.00 0.00 175.55 175.25 1pk0 s ILE 100 N -1.98 5.31 0.35 2.71 1.01 0.12 -4.71 121.20 124.02 1pk0 s ILE 100 Ca 0.10 0.20 0.07 0.00 0.00 0.00 0.00 60.65 61.02 1pk0 s ILE 100 Cb -0.06 -3.54 -0.01 0.00 0.01 0.00 0.00 42.46 38.87 1pk0 s ILE 100 CO 0.04 0.26 0.46 -0.94 0.00 0.00 0.00 174.94 174.77 1pk0 s SER 101 N 1.62 5.79 0.11 3.58 1.04 -1.26 -1.43 113.70 123.14 1pk0 s SER 101 Ca 0.08 -0.29 -0.21 0.00 0.48 0.00 0.00 55.95 56.00 1pk0 s SER 101 Cb -0.16 -1.06 -0.10 0.00 0.10 0.00 0.00 66.02 64.80 1pk0 s SER 101 CO 0.10 -0.49 1.75 0.00 0.98 0.00 0.00 173.24 175.57 1pk0 h ALA 102 N 0.90 0.16 -0.59 5.32 0.00 -1.94 0.14 119.26 123.24 1pk0 h ALA 102 Ca -0.44 -0.02 0.12 0.00 0.00 0.00 0.00 54.91 54.57 1pk0 h ALA 102 Cb 1.26 -0.05 -0.09 0.00 0.00 0.00 0.00 17.79 18.91 1pk0 h ALA 102 CO 0.52 -0.35 0.09 0.00 0.00 0.00 0.00 179.25 179.51 1pk0 h ALA 103 N 1.03 0.66 -0.18 0.00 0.00 -1.99 0.20 119.26 118.99 1pk0 h ALA 103 Ca 0.04 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1pk0 h ALA 103 Cb -0.00 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1pk0 h ALA 103 CO -0.01 -0.34 0.08 0.93 0.00 0.00 0.00 179.25 179.91 1pk0 h GLU 104 N 0.21 0.26 -0.24 0.00 5.08 -1.76 -2.20 114.58 115.94 1pk0 h GLU 104 Ca 0.31 -0.04 0.06 0.00 -1.00 0.00 0.00 59.36 58.68 1pk0 h GLU 104 Cb 0.48 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 1pk0 h GLU 104 CO -0.43 0.32 0.17 1.25 -1.00 0.00 0.00 179.01 179.31 1pk0 h LEU 105 N 0.14 0.05 0.19 1.33 6.46 0.37 -2.71 115.31 121.15 1pk0 h LEU 105 Ca 0.06 -0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.81 1pk0 h LEU 105 Cb 0.15 -0.01 0.00 0.00 -0.73 0.00 0.00 40.66 40.07 1pk0 h LEU 105 CO -0.01 0.03 -0.09 -0.09 -0.62 0.00 0.00 178.44 177.67 1pk0 h ARG 106 N 0.06 -0.25 -0.38 1.25 2.43 -0.03 -2.77 114.38 114.69 1pk0 h ARG 106 Ca 0.11 0.02 0.03 0.00 -0.81 0.00 0.00 59.98 59.33 1pk0 h ARG 106 Cb 0.36 0.06 -0.05 0.00 -0.42 0.00 0.00 29.97 29.92 1pk0 h ARG 106 CO -0.01 -0.17 -0.23 0.45 -1.51 0.00 0.00 179.97 178.50 1pk0 h HIS 107 N -0.27 -0.74 -0.99 2.20 3.86 -1.22 0.34 115.15 118.33 1pk0 h HIS 107 Ca -0.03 0.05 0.23 0.00 -1.16 0.00 0.00 60.37 59.46 1pk0 h HIS 107 Cb 0.20 0.37 -0.19 0.00 1.06 0.00 0.00 27.41 28.86 1pk0 h HIS 107 CO 0.18 -0.15 -0.13 0.28 0.86 0.00 0.00 177.93 178.96 1pk0 n VAL 108 N -3.88 -0.42 0.39 2.45 0.31 -1.10 0.33 118.33 116.41 1pk0 n VAL 108 Ca 0.01 2.24 -0.16 0.00 -0.01 0.00 0.00 64.34 66.42 1pk0 n VAL 108 Cb 0.11 -3.17 -0.07 0.00 -0.91 0.00 0.00 33.84 29.79 1pk0 n VAL 108 CO 0.00 0.00 0.00 0.24 -1.32 0.00 0.00 176.83 175.75 1pk0 h MET 109 N 0.00 -0.98 -0.89 5.55 2.07 -0.21 -2.53 114.93 117.94 1pk0 h MET 109 Ca 0.53 0.07 0.12 0.00 -2.07 0.00 0.00 59.70 58.35 1pk0 h MET 109 Cb 0.95 0.22 -0.07 0.00 -1.87 0.00 0.00 31.60 30.83 1pk0 h MET 109 CO -0.99 -0.65 0.57 1.79 1.07 0.00 0.00 176.91 178.71 1pk0 h THR 110 N -1.23 0.89 0.00 2.22 1.35 0.69 0.30 112.91 117.12 1pk0 h THR 110 Ca -0.10 -0.27 0.00 0.00 -0.55 0.00 0.00 66.41 65.49 1pk0 h THR 110 Cb 0.78 0.04 0.00 0.00 -1.73 0.00 0.00 68.15 67.24 1pk0 h THR 110 CO 0.17 0.14 0.00 0.59 -0.25 0.00 0.00 175.52 176.17 1pk0 n ASN 111 N -4.55 0.00 -0.94 5.36 3.02 0.15 -1.60 115.26 116.70 1pk0 n ASN 111 Ca 0.17 0.50 0.09 0.00 -0.03 0.00 0.00 54.58 55.30 1pk0 n ASN 111 Cb 0.40 -0.50 0.20 0.00 -0.61 0.00 0.00 39.78 39.27 1pk0 n ASN 111 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1pk0 n LEU 112 N -1.50 3.22 0.00 3.41 4.77 0.10 -5.00 117.00 122.01 1pk0 n LEU 112 Ca 0.04 -1.75 0.00 0.00 -0.03 0.00 0.00 56.01 54.27 1pk0 n LEU 112 Cb 0.21 -0.28 0.00 0.00 -2.33 0.00 0.00 43.42 41.02 1pk0 n LEU 112 CO 0.17 0.76 0.00 0.61 -1.33 0.00 0.00 177.39 177.60 1pk0 n GLY 113 N 1.08 3.00 3.55 -0.72 0.00 -0.63 -5.03 105.19 106.44 1pk0 n GLY 113 Ca 0.16 -0.80 -0.34 0.00 0.00 0.00 0.00 46.02 45.04 1pk0 n GLY 113 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1pk0 s GLU 114 N 0.00 2.14 -0.36 1.61 2.56 -1.19 -4.83 118.70 118.63 1pk0 s GLU 114 Ca 0.00 1.16 -0.27 0.00 0.00 0.00 0.00 54.97 55.86 1pk0 s GLU 114 Cb 0.00 -4.58 0.02 0.00 2.00 0.00 0.00 34.13 31.56 1pk0 s GLU 114 CO 0.00 -3.31 1.01 0.15 -0.56 0.00 0.00 175.26 172.55 1pk0 s LYS 115 N 8.11 3.92 0.24 4.30 -0.14 -1.26 -2.95 119.74 131.96 1pk0 s LYS 115 Ca 0.92 0.77 0.07 0.00 -1.36 0.00 0.00 55.97 56.37 1pk0 s LYS 115 Cb -0.16 -3.79 -0.04 0.00 -1.68 0.00 0.00 37.83 32.17 1pk0 s LYS 115 CO 0.23 -0.97 0.21 -0.51 -0.76 0.00 0.00 175.35 173.54 1pk0 s LEU 116 N 3.65 3.88 0.20 3.17 1.43 -1.26 -5.04 118.68 124.71 1pk0 s LEU 116 Ca 0.42 -0.20 -0.10 0.00 -1.03 0.00 0.00 54.13 53.22 1pk0 s LEU 116 Cb -0.11 -2.42 -0.07 0.00 0.03 0.00 0.00 46.19 43.62 1pk0 s LEU 116 CO 0.19 -0.03 0.53 0.42 0.23 0.00 0.00 176.35 177.69 1pk0 s THR 117 N -2.08 4.94 0.66 5.49 -4.23 -1.26 -4.91 115.64 114.26 1pk0 s THR 117 Ca 0.33 0.50 0.20 0.00 -1.18 0.00 0.00 61.69 61.54 1pk0 s THR 117 Cb -0.08 -3.64 0.21 0.00 1.34 0.00 0.00 72.50 70.33 1pk0 s THR 117 CO 0.25 0.00 1.61 0.44 -0.54 0.00 0.00 174.62 176.38 1pk0 h ASP 118 N 2.78 0.00 0.02 3.99 3.45 -1.99 -0.67 116.42 124.00 1pk0 h ASP 118 Ca -0.47 0.00 -0.00 0.00 0.43 0.00 0.00 57.03 56.99 1pk0 h ASP 118 Cb 1.17 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.94 1pk0 h ASP 118 CO 0.69 0.00 -0.01 -0.33 -1.57 0.00 0.00 179.24 178.02 1pk0 h GLU 119 N 0.00 -0.03 -0.76 3.56 3.07 -1.99 -3.07 114.58 115.36 1pk0 h GLU 119 Ca 0.03 0.00 0.16 0.00 -0.50 0.00 0.00 59.36 59.06 1pk0 h GLU 119 Cb 1.20 0.01 -0.11 0.00 -0.84 0.00 0.00 28.75 29.01 1pk0 h GLU 119 CO -0.00 -0.02 0.22 0.93 -1.40 0.00 0.00 179.01 178.74 1pk0 h GLU 120 N -0.76 0.30 0.25 2.33 5.08 -1.57 -0.93 114.58 119.28 1pk0 h GLU 120 Ca -0.00 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 1pk0 h GLU 120 Cb 0.02 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.19 1pk0 h GLU 120 CO 0.00 0.20 -0.25 0.28 -1.00 0.00 0.00 179.01 178.24 1pk0 h VAL 121 N 0.30 0.00 0.00 3.13 2.07 -1.34 -0.80 116.25 119.61 1pk0 h VAL 121 Ca 0.43 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.95 1pk0 h VAL 121 Cb 0.74 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.51 1pk0 h VAL 121 CO -0.50 0.00 0.41 0.44 0.02 0.00 0.00 177.57 177.94 1pk0 h ASP 122 N -0.51 0.00 -0.02 0.57 3.32 -1.30 0.20 116.42 118.68 1pk0 h ASP 122 Ca -0.03 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.96 1pk0 h ASP 122 Cb 0.44 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.99 1pk0 h ASP 122 CO -0.03 0.00 -0.23 -0.33 -1.72 0.00 0.00 179.24 176.93 1pk0 h GLU 123 N 0.00 0.19 -0.52 3.56 4.39 0.19 -2.77 114.58 119.62 1pk0 h GLU 123 Ca 0.00 -0.18 -0.00 0.00 0.34 0.00 0.00 59.36 59.52 1pk0 h GLU 123 Cb 0.82 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 29.48 1pk0 h GLU 123 CO 0.00 0.87 0.33 0.52 -1.16 0.00 0.00 179.01 179.57 1pk0 h MET 124 N -0.43 0.70 0.07 2.33 2.86 0.24 0.25 114.93 120.95 1pk0 h MET 124 Ca -0.02 -0.06 0.01 0.00 -2.06 0.00 0.00 59.70 57.57 1pk0 h MET 124 Cb 0.94 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 32.43 1pk0 h MET 124 CO 0.05 0.50 -0.13 0.82 1.06 0.00 0.00 176.91 179.20 1pk0 h ILE 125 N 0.70 0.68 -0.20 -1.22 1.08 -1.50 -0.37 117.51 116.68 1pk0 h ILE 125 Ca 0.19 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.64 1pk0 h ILE 125 Cb -0.03 0.68 -0.01 0.00 -3.07 0.00 0.00 36.82 34.39 1pk0 h ILE 125 CO -0.04 0.00 0.02 -0.09 -0.69 0.00 0.00 178.15 177.36 1pk0 h ARG 126 N -0.26 0.28 -0.04 2.37 2.43 -1.23 0.73 114.38 118.66 1pk0 h ARG 126 Ca 0.03 -0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.14 1pk0 h ARG 126 Cb 0.28 -0.05 -0.00 0.00 -0.42 0.00 0.00 29.97 29.78 1pk0 h ARG 126 CO -0.08 0.29 -0.06 0.93 -1.51 0.00 0.00 179.97 179.53 1pk0 h GLU 127 N 0.28 0.11 -0.11 0.20 4.39 -0.46 -3.24 114.58 115.74 1pk0 h GLU 127 Ca 0.07 -0.07 -0.12 0.00 0.34 0.00 0.00 59.36 59.58 1pk0 h GLU 127 Cb 0.15 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.80 1pk0 h GLU 127 CO 0.00 0.62 -0.48 0.00 -1.16 0.00 0.00 179.01 177.99 1pk0 h ALA 128 N 0.49 0.98 -2.78 3.43 0.00 -0.72 -3.44 119.26 117.22 1pk0 h ALA 128 Ca 0.00 -0.46 -0.53 0.00 0.00 0.00 0.00 54.91 53.92 1pk0 h ALA 128 Cb 0.61 -0.09 0.07 0.00 0.00 0.00 0.00 17.79 18.38 1pk0 h ALA 128 CO 0.01 0.65 0.84 0.34 0.00 0.00 0.00 179.25 181.09 1pk0 s ASP 129 N -6.88 6.48 -0.03 0.00 -1.08 0.25 -4.83 116.67 110.58 1pk0 s ASP 129 Ca -0.05 2.85 0.04 0.00 -0.52 0.00 0.00 52.55 54.87 1pk0 s ASP 129 Cb 0.13 -2.63 -0.05 0.00 -1.46 0.00 0.00 42.92 38.90 1pk0 s ASP 129 CO 0.79 -0.84 0.03 -0.38 0.52 0.00 0.00 175.17 175.29 1pk0 n ILE 130 N 2.23 0.20 0.40 4.11 5.41 -1.26 -4.68 119.36 125.77 1pk0 n ILE 130 Ca 0.08 -0.15 0.11 0.00 1.00 0.00 0.00 62.75 63.79 1pk0 n ILE 130 Cb 0.38 -0.58 -0.05 0.00 -0.71 0.00 0.00 39.64 38.69 1pk0 n ILE 130 CO 0.00 0.00 0.00 -0.90 0.00 0.00 0.00 176.55 175.65 1pk0 n ASP 131 N -2.02 0.52 0.00 4.38 5.68 -1.26 -4.97 116.55 118.87 1pk0 n ASP 131 Ca -0.05 -0.17 0.00 0.00 -0.50 0.00 0.00 54.79 54.07 1pk0 n ASP 131 Cb 0.50 1.09 0.00 0.00 -1.14 0.00 0.00 41.12 41.58 1pk0 n ASP 131 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1pk0 n GLY 132 N 1.33 0.55 0.00 6.12 0.00 -1.26 -4.90 105.19 107.03 1pk0 n GLY 132 Ca 0.00 -0.28 0.06 0.00 0.00 0.00 0.00 46.02 45.80 1pk0 n GLY 132 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1pk0 n ASP 133 N 0.52 0.00 0.00 1.61 5.75 -1.26 -4.82 116.55 118.34 1pk0 n ASP 133 Ca 0.00 0.39 0.00 0.00 -0.01 0.00 0.00 54.79 55.17 1pk0 n ASP 133 Cb 0.00 -0.44 0.00 0.00 -1.03 0.00 0.00 41.12 39.65 1pk0 n ASP 133 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1pk0 n GLY 134 N -0.22 0.54 3.35 6.12 0.00 -1.26 -5.03 105.19 108.69 1pk0 n GLY 134 Ca 0.04 -0.54 -0.11 0.00 0.00 0.00 0.00 46.02 45.41 1pk0 n GLY 134 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1pk0 s GLN 135 N -1.06 1.14 -0.28 1.61 -2.07 -1.26 -4.79 119.66 112.95 1pk0 s GLN 135 Ca 0.00 -0.64 -0.09 0.00 -1.82 0.00 0.00 55.36 52.81 1pk0 s GLN 135 Cb 0.00 0.51 -0.02 0.00 -1.09 0.00 0.00 33.01 32.40 1pk0 s GLN 135 CO 0.00 -0.46 0.12 0.08 -1.32 0.00 0.00 175.29 173.71 1pk0 s VAL 136 N -3.79 4.58 0.43 3.63 1.01 -0.51 -4.77 120.40 120.98 1pk0 s VAL 136 Ca 0.03 -0.20 -0.02 0.00 0.00 0.00 0.00 61.98 61.78 1pk0 s VAL 136 Cb 0.01 -3.22 -0.02 0.00 0.00 0.00 0.00 36.38 33.14 1pk0 s VAL 136 CO -0.12 0.23 0.68 0.54 0.00 0.00 0.00 175.10 176.43 1pk0 s ASN 137 N 1.64 6.12 0.19 3.32 2.20 -1.26 0.14 114.94 127.30 1pk0 s ASN 137 Ca 0.06 0.58 -0.21 0.00 -0.94 0.00 0.00 52.86 52.36 1pk0 s ASN 137 Cb -0.16 -1.96 0.14 0.00 -2.00 0.00 0.00 41.25 37.27 1pk0 s ASN 137 CO 0.06 -0.54 1.58 0.22 -2.94 0.00 0.00 177.10 175.48 1pk0 h TYR 138 N 0.43 -1.00 -0.74 1.54 3.20 -1.98 0.31 116.97 118.73 1pk0 h TYR 138 Ca -0.48 0.08 0.15 0.00 3.14 0.00 0.00 58.73 61.62 1pk0 h TYR 138 Cb 1.22 0.54 -0.14 0.00 1.54 0.00 0.00 36.73 39.89 1pk0 h TYR 138 CO 0.52 -0.39 -0.18 0.93 -1.64 0.00 0.00 178.16 177.40 1pk0 h GLU 139 N -0.13 0.00 -0.04 1.82 3.07 -1.96 0.61 114.58 117.96 1pk0 h GLU 139 Ca 0.25 -0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 59.11 1pk0 h GLU 139 Cb 0.56 -0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 28.47 1pk0 h GLU 139 CO -0.75 0.00 0.01 0.93 -1.40 0.00 0.00 179.01 177.80 1pk0 h GLU 140 N 0.00 0.06 -0.90 2.33 5.08 -1.13 -1.97 114.58 118.05 1pk0 h GLU 140 Ca 0.36 -0.02 0.23 0.00 -1.00 0.00 0.00 59.36 58.93 1pk0 h GLU 140 Cb 0.55 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.74 1pk0 h GLU 140 CO -0.76 0.31 0.62 0.35 -1.00 0.00 0.00 179.01 178.53 1pk0 h PHE 141 N -0.20 0.29 0.45 4.33 3.57 0.17 -0.56 116.94 124.99 1pk0 h PHE 141 Ca 0.01 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.50 1pk0 h PHE 141 Cb 0.28 -0.09 0.00 0.00 2.79 0.00 0.00 35.95 38.94 1pk0 h PHE 141 CO 0.02 0.07 -0.21 0.28 -2.23 0.00 0.00 178.31 176.23 1pk0 h VAL 142 N 0.21 0.32 -0.52 1.41 2.07 0.68 -2.77 116.25 117.66 1pk0 h VAL 142 Ca 0.45 -0.56 0.10 0.00 0.82 0.00 0.00 66.70 67.51 1pk0 h VAL 142 Cb 1.44 0.48 -0.10 0.00 -1.52 0.00 0.00 31.29 31.59 1pk0 h VAL 142 CO -0.10 0.06 -0.13 1.56 0.02 0.00 0.00 177.57 178.98 1pk0 h GLN 143 N -1.02 0.00 -0.17 1.57 1.08 -0.53 0.21 115.11 116.25 1pk0 h GLN 143 Ca -0.06 -0.00 0.05 0.00 -1.45 0.00 0.00 58.65 57.19 1pk0 h GLN 143 Cb 0.56 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.98 1pk0 h GLN 143 CO 0.10 0.00 0.20 1.98 -0.95 0.00 0.00 178.83 180.16 1pk0 h MET 144 N 0.00 0.00 -0.00 1.46 4.05 -1.20 -0.44 114.93 118.80 1pk0 h MET 144 Ca 0.25 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.67 1pk0 h MET 144 Cb 0.38 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.18 1pk0 h MET 144 CO -0.53 0.00 -0.86 -0.12 0.23 0.00 0.00 176.91 175.63 1pk0 n MET 145 N -3.75 0.06 0.00 0.39 0.00 0.58 -4.80 117.12 109.60 1pk0 n MET 145 Ca 0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 57.70 57.67 1pk0 n MET 145 Cb 0.31 -1.50 0.00 0.00 0.00 0.00 0.00 33.22 32.03 1pk0 n MET 145 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 175.97 176.22 1pk0 n THR 146 N -1.43 0.00 0.00 1.12 -2.24 -0.27 -5.08 114.28 106.37 1pk0 n THR 146 Ca 0.05 0.06 0.00 0.00 -2.27 0.00 0.00 64.05 61.89 1pk0 n THR 146 Cb 0.34 -0.88 0.00 0.00 -2.10 0.00 0.00 70.33 67.68 1pk0 n THR 146 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50