#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 -0.22 -0.73 -2.82 5.08 -2.04 -0.27 114.58 113.57 1pk0 h GLU 6 Ca 0.00 0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.38 1pk0 h GLU 6 Cb 0.00 0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.26 1pk0 h GLU 6 CO 0.00 -0.15 0.48 0.93 -1.00 0.00 0.00 179.01 179.27 1pk0 h GLU 7 N -0.23 0.96 0.00 2.33 5.08 -2.05 0.17 114.58 120.84 1pk0 h GLU 7 Ca 0.18 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1pk0 h GLU 7 Cb 0.52 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.55 1pk0 h GLU 7 CO -0.52 0.63 0.00 1.04 -1.00 0.00 0.00 179.01 179.16 1pk0 n GLN 8 N -4.58 0.00 -0.25 2.33 1.13 -0.19 0.15 117.38 115.97 1pk0 n GLN 8 Ca 0.07 0.78 0.15 0.00 -1.94 0.00 0.00 57.00 56.06 1pk0 n GLN 8 Cb 0.02 -1.43 0.45 0.00 0.11 0.00 0.00 30.24 29.38 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 0.76 -0.54 5.09 2.04 -1.26 0.20 117.51 123.80 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 1.42 0.18 1.87 0.00 0.14 -0.97 119.26 123.52 1pk0 h ALA 10 Ca 0.45 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1pk0 h ALA 10 Cb 0.91 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.48 1pk0 h ALA 10 CO -0.19 0.45 -0.09 0.93 0.00 0.00 0.00 179.25 180.36 1pk0 h GLU 11 N 0.77 -0.24 -0.24 0.00 5.08 0.46 -2.25 114.58 118.16 1pk0 h GLU 11 Ca 0.19 0.02 0.07 0.00 -1.00 0.00 0.00 59.36 58.64 1pk0 h GLU 11 Cb 0.09 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.39 1pk0 h GLU 11 CO -0.02 0.16 0.24 0.74 -1.00 0.00 0.00 179.01 179.13 1pk0 h PHE 12 N -0.73 0.00 -0.01 4.33 0.04 -1.21 -0.72 116.94 118.64 1pk0 h PHE 12 Ca -0.03 0.00 -0.26 0.00 2.80 0.00 0.00 57.97 60.48 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 -1.03 -0.22 -0.60 0.00 0.00 178.31 176.52 1pk0 h LYS 13 N 0.00 0.71 0.27 1.51 3.64 -1.03 -2.94 116.57 118.73 1pk0 h LYS 13 Ca 0.11 -0.75 0.00 0.00 -1.27 0.00 0.00 60.65 58.75 1pk0 h LYS 13 Cb 0.60 0.21 -0.02 0.00 -0.41 0.00 0.00 32.23 32.61 1pk0 h LYS 13 CO -0.00 1.32 -0.28 0.93 -2.27 0.00 0.00 179.45 179.15 1pk0 h GLU 14 N 0.40 -0.56 -0.26 1.90 4.39 -0.51 -2.72 114.58 117.22 1pk0 h GLU 14 Ca -0.13 0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.59 1pk0 h GLU 14 Cb 1.68 0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 30.45 1pk0 h GLU 14 CO 0.20 -0.37 0.07 0.00 -1.16 0.00 0.00 179.01 177.75 1pk0 h ALA 15 N 0.03 0.34 -0.74 3.43 0.00 -1.67 -2.62 119.26 118.03 1pk0 h ALA 15 Ca -0.01 -0.16 0.17 0.00 0.00 0.00 0.00 54.91 54.91 1pk0 h ALA 15 Cb 0.54 -0.10 -0.13 0.00 0.00 0.00 0.00 17.79 18.10 1pk0 h ALA 15 CO -0.06 -0.01 0.05 0.35 0.00 0.00 0.00 179.25 179.59 1pk0 h PHE 16 N 0.25 0.04 -0.01 0.00 3.57 -1.44 0.45 116.94 119.80 1pk0 h PHE 16 Ca 0.08 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.63 1pk0 h PHE 16 Cb 0.27 0.10 0.00 0.00 2.79 0.00 0.00 35.95 39.11 1pk0 h PHE 16 CO 0.01 -0.20 -0.03 0.43 -2.23 0.00 0.00 178.31 176.29 1pk0 n SER 17 N -5.29 0.85 -0.04 0.41 7.64 -1.03 -3.91 113.62 112.23 1pk0 n SER 17 Ca 0.14 -1.16 -0.13 0.00 1.01 0.00 0.00 58.87 58.73 1pk0 n SER 17 Cb 0.47 -0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.60 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 1.28 0.26 -7.75 -3.43 6.46 0.30 -3.41 115.31 109.02 1pk0 h LEU 18 Ca 0.00 -0.43 -0.61 0.00 -0.12 0.00 0.00 57.88 56.72 1pk0 h LEU 18 Cb 0.33 -0.07 -0.37 0.00 -0.73 0.00 0.00 40.66 39.81 1pk0 h LEU 18 CO 0.00 0.64 -0.80 0.12 -0.62 0.00 0.00 178.44 177.77 1pk0 s PHE 19 N -4.50 2.40 -0.35 1.25 2.19 -1.21 -5.02 117.98 112.75 1pk0 s PHE 19 Ca -0.14 -1.62 -0.07 0.00 0.33 0.00 0.00 56.93 55.43 1pk0 s PHE 19 Cb 0.05 -1.62 0.21 0.00 -1.31 0.00 0.00 43.02 40.35 1pk0 s PHE 19 CO 0.73 -0.75 1.07 0.34 1.83 0.00 0.00 175.22 178.44 1pk0 s ASP 20 N 1.40 -0.34 0.00 6.13 3.68 -1.26 -4.92 116.67 121.36 1pk0 s ASP 20 Ca -0.02 -0.35 0.00 0.00 2.13 0.00 0.00 52.55 54.31 1pk0 s ASP 20 Cb -0.17 0.44 0.00 0.00 -1.45 0.00 0.00 42.92 41.75 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 2.85 0.68 0.01 4.34 0.00 -1.26 -2.81 118.16 121.97 1pk0 n LYS 21 Ca 0.10 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 -3.50 116.42 118.43 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 2.04 0.37 -0.78 0.00 -1.12 -4.75 105.19 102.72 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 0.08 0.00 0.00 0.02 0.00 0.00 57.03 57.13 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 0.26 0.00 0.61 -1.72 0.00 0.00 179.24 178.39 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 -0.56 0.51 2.61 2.01 -1.25 -4.31 115.64 114.64 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 0.09 0.00 0.01 0.00 0.00 72.50 71.80 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 0.15 -4.62 119.36 112.48 1pk0 n ILE 27 Ca -0.04 -1.67 -0.24 0.00 -0.27 0.00 0.00 62.75 60.52 1pk0 n ILE 27 Cb 0.50 -0.59 -0.08 0.00 -1.74 0.00 0.00 39.64 37.73 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 -2.15 2.57 -0.92 7.28 -4.23 -1.26 -1.05 115.64 115.87 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 -2.91 0.23 0.00 1.34 0.00 0.00 72.50 71.12 1pk0 s THR 28 CO 0.34 -0.12 1.81 0.41 -0.54 0.00 0.00 174.62 176.52 1pk0 n THR 29 N -1.09 0.33 0.49 3.99 -1.04 -1.26 -1.02 114.28 114.67 1pk0 n THR 29 Ca -0.03 0.00 0.11 0.00 -2.04 0.00 0.00 64.05 62.09 1pk0 n THR 29 Cb 0.63 -0.64 0.44 0.00 -1.82 0.00 0.00 70.33 68.94 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 -1.68 0.13 0.00 -2.82 5.02 -1.26 -3.29 118.16 114.26 1pk0 n LYS 30 Ca 0.06 0.33 0.00 0.00 -2.02 0.00 0.00 58.31 56.67 1pk0 n LYS 30 Cb 0.32 -1.73 0.00 0.00 -0.02 0.00 0.00 35.03 33.60 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 -1.98 3.07 -0.34 1.97 0.28 -1.01 -4.79 120.64 117.84 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 0.24 -0.62 0.48 0.00 1.43 0.00 0.00 31.44 32.97 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 0.51 0.37 -1.84 5.85 -1.07 0.13 115.31 119.27 1pk0 h LEU 32 Ca 0.00 0.19 -0.02 0.00 0.84 0.00 0.00 57.88 58.89 1pk0 h LEU 32 Cb 0.00 0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.17 1pk0 h LEU 32 CO 0.00 -0.14 -0.18 1.23 -0.34 0.00 0.00 178.44 179.01 1pk0 h GLY 33 N 0.31 -0.52 -0.12 3.75 0.00 -1.87 -2.42 103.07 102.20 1pk0 h GLY 33 Ca 0.74 0.19 0.25 0.00 0.00 0.00 0.00 47.33 48.51 1pk0 h GLY 33 CO -0.61 -0.19 0.62 -0.84 0.00 0.00 0.00 176.54 175.52 1pk0 h THR 34 N -0.64 0.55 0.89 4.70 2.02 -1.10 0.63 112.91 119.96 1pk0 h THR 34 Ca -0.05 -0.19 -0.04 0.00 0.77 0.00 0.00 66.41 66.90 1pk0 h THR 34 Cb 0.46 -0.05 0.01 0.00 -1.74 0.00 0.00 68.15 66.84 1pk0 h THR 34 CO 0.08 0.10 -0.43 0.58 0.37 0.00 0.00 175.52 176.23 1pk0 h VAL 35 N 0.55 0.07 -0.02 3.16 2.07 -1.07 0.15 116.25 121.16 1pk0 h VAL 35 Ca 0.62 -0.07 0.01 0.00 0.82 0.00 0.00 66.70 68.09 1pk0 h VAL 35 Cb 1.27 0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 31.12 1pk0 h VAL 35 CO -0.42 0.00 0.05 0.24 0.02 0.00 0.00 177.57 177.46 1pk0 h MET 36 N -1.26 0.00 0.16 1.57 2.86 -0.76 -0.27 114.93 117.23 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 0.92 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.59 1pk0 h MET 36 CO 0.20 0.00 -1.54 0.00 1.06 0.00 0.00 176.91 176.63 1pk0 h ARG 37 N 0.00 0.34 0.00 1.72 3.08 -0.57 -0.56 114.38 118.38 1pk0 h ARG 37 Ca 0.01 -0.57 -0.06 0.00 0.07 0.00 0.00 59.98 59.43 1pk0 h ARG 37 Cb 0.10 0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.36 1pk0 h ARG 37 CO -0.00 1.23 -0.27 0.77 -1.07 0.00 0.00 179.97 180.63 1pk0 h SER 38 N 0.09 0.00 -0.31 7.04 0.02 0.27 -2.63 113.55 118.04 1pk0 h SER 38 Ca -0.25 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.70 1pk0 h SER 38 Cb 2.06 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.60 1pk0 h SER 38 CO 0.19 0.27 0.00 -0.11 -1.14 0.00 0.00 176.83 176.04 1pk0 n LEU 39 N -3.41 2.77 -0.76 5.07 7.94 -0.21 -4.90 117.00 123.51 1pk0 n LEU 39 Ca 0.00 -1.40 0.00 0.00 -1.11 0.00 0.00 56.01 53.51 1pk0 n LEU 39 Cb 0.47 -0.45 0.00 0.00 0.53 0.00 0.00 43.42 43.96 1pk0 n LEU 39 CO 0.34 0.45 0.00 0.61 -1.11 0.00 0.00 177.39 177.69 1pk0 n GLY 40 N 0.60 0.50 3.23 -3.96 0.00 -0.99 -5.02 105.19 99.55 1pk0 n GLY 40 Ca 0.13 -0.40 -0.11 0.00 0.00 0.00 0.00 46.02 45.64 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 -3.08 0.77 -0.53 1.61 -0.21 -0.22 -4.99 119.66 113.01 1pk0 s GLN 41 Ca 0.00 -0.52 0.06 0.00 0.02 0.00 0.00 55.36 54.91 1pk0 s GLN 41 Cb 0.00 0.33 0.22 0.00 1.00 0.00 0.00 33.01 34.56 1pk0 s GLN 41 CO 0.00 -0.24 0.55 0.09 -2.12 0.00 0.00 175.29 173.56 1pk0 n ASN 42 N 0.64 1.67 -4.83 5.90 3.02 -1.26 -3.69 115.26 116.71 1pk0 n ASN 42 Ca -0.19 -2.95 -0.33 0.00 -0.03 0.00 0.00 54.58 51.08 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 -1.37 4.11 0.19 3.52 0.04 -1.26 -5.06 135.00 135.18 1pk0 s PRO 43 Ca 0.34 0.98 -0.10 0.00 0.04 0.00 0.00 61.00 62.26 1pk0 s PRO 43 Cb 0.09 -2.22 -0.07 0.00 0.04 0.00 0.00 34.50 32.34 1pk0 s PRO 43 CO -0.11 -0.05 0.52 -0.08 0.04 0.00 0.00 177.00 177.32 1pk0 s THR 44 N -2.25 4.95 0.51 1.26 -1.32 -1.26 -4.95 115.64 112.58 1pk0 s THR 44 Ca 0.60 0.49 0.28 0.00 -1.21 0.00 0.00 61.69 61.85 1pk0 s THR 44 Cb -0.09 -3.64 0.28 0.00 -1.51 0.00 0.00 72.50 67.53 1pk0 s THR 44 CO 0.18 0.02 1.83 -0.33 -2.21 0.00 0.00 174.62 174.12 1pk0 h GLU 45 N 2.85 0.00 0.02 7.08 4.39 -1.98 0.21 114.58 127.15 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 0.69 0.00 -0.96 0.00 -1.16 0.00 0.00 179.01 177.57 1pk0 h ALA 46 N 1.38 0.42 0.00 3.43 0.00 -2.02 -3.25 119.26 119.22 1pk0 h ALA 46 Ca 0.00 -0.82 -0.05 0.00 0.00 0.00 0.00 54.91 54.05 1pk0 h ALA 46 Cb 0.58 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1pk0 h ALA 46 CO 0.00 1.07 -0.77 0.93 0.00 0.00 0.00 179.25 180.47 1pk0 h GLU 47 N 0.04 0.00 0.00 0.00 5.08 -0.99 -3.27 114.58 115.44 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 1.66 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.91 1pk0 h GLU 47 CO 0.14 0.12 0.00 1.28 -1.00 0.00 0.00 179.01 179.55 1pk0 n LEU 48 N -2.89 0.00 -0.04 1.33 4.77 -0.87 -3.85 117.00 115.45 1pk0 n LEU 48 Ca -0.01 0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.89 1pk0 n LEU 48 Cb 0.62 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.69 1pk0 n LEU 48 CO 0.39 0.00 -0.63 0.00 -1.33 0.00 0.00 177.39 175.82 1pk0 n GLN 49 N -0.93 0.22 0.00 3.23 1.13 -1.23 -4.22 117.38 115.58 1pk0 n GLN 49 Ca 0.19 0.09 0.00 0.00 -1.94 0.00 0.00 57.00 55.35 1pk0 n GLN 49 Cb 0.09 -0.88 0.01 0.00 0.11 0.00 0.00 30.24 29.57 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 -2.17 116.55 116.13 1pk0 n ASP 50 Ca -0.15 0.50 -0.22 0.00 -0.50 0.00 0.00 54.79 54.42 1pk0 n ASP 50 Cb 0.47 -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 -3.79 117.12 114.05 1pk0 n MET 51 Ca 0.00 0.18 0.02 0.00 -1.81 0.00 0.00 57.70 56.09 1pk0 n MET 51 Cb 0.01 -1.41 0.10 0.00 -0.71 0.00 0.00 33.22 31.20 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 -3.67 0.00 -0.00 2.02 0.13 -0.97 -2.01 119.36 114.86 1pk0 n ILE 52 Ca -0.45 0.00 -0.00 0.00 -1.10 0.00 0.00 62.75 61.20 1pk0 n ILE 52 Cb 0.89 -0.34 -0.01 0.00 -0.84 0.00 0.00 39.64 39.33 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 -0.60 4.71 -0.02 9.51 5.15 -0.92 -4.13 115.26 128.96 1pk0 n ASN 53 Ca 0.02 0.00 -0.11 0.00 -0.60 0.00 0.00 54.58 53.90 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 -0.07 0.05 1.20 4.81 -1.50 -3.37 114.58 115.69 1pk0 h GLU 54 Ca -0.02 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.95 1pk0 h GLU 54 Cb 0.63 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.00 1pk0 h GLU 54 CO 0.00 0.53 -1.41 -0.24 -0.73 0.00 0.00 179.01 177.16 1pk0 h VAL 55 N -0.89 1.25 -2.71 0.32 3.04 -1.84 -3.41 116.25 112.01 1pk0 h VAL 55 Ca -0.01 -2.97 -0.74 0.00 -1.01 0.00 0.00 66.70 61.98 1pk0 h VAL 55 Cb 0.63 2.69 -0.20 0.00 -2.01 0.00 0.00 31.29 32.40 1pk0 h VAL 55 CO 0.01 0.78 0.83 -0.62 -1.01 0.00 0.00 177.57 177.56 1pk0 s ASP 56 N -6.65 6.88 0.00 3.17 3.68 -1.26 -4.74 116.67 117.75 1pk0 s ASP 56 Ca -0.05 -2.64 0.22 0.00 2.13 0.00 0.00 52.55 52.21 1pk0 s ASP 56 Cb 0.08 -2.34 0.58 0.00 -1.45 0.00 0.00 42.92 39.79 1pk0 s ASP 56 CO 0.83 -0.79 1.49 0.00 0.13 0.00 0.00 175.17 176.84 1pk0 n ALA 57 N 5.36 2.40 -0.12 3.66 0.00 -1.26 -4.36 120.51 126.18 1pk0 n ALA 57 Ca 0.26 -1.17 -0.02 0.00 0.00 0.00 0.00 53.44 52.51 1pk0 n ALA 57 Cb 0.46 -0.93 0.21 0.00 0.00 0.00 0.00 19.45 19.19 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 4.18 0.75 -0.10 0.00 5.19 -1.95 -3.46 116.42 121.03 1pk0 h ASP 58 Ca 0.00 -0.12 -0.04 0.00 -0.62 0.00 0.00 57.03 56.25 1pk0 h ASP 58 Cb 0.95 -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 -0.95 0.50 0.09 2.75 0.00 -1.26 -4.85 105.19 101.48 1pk0 n GLY 59 Ca 0.04 -0.20 -0.09 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.02 0.36 0.00 1.61 4.13 -1.26 -5.00 115.26 115.08 1pk0 n ASN 60 Ca -0.02 -0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.24 1pk0 n ASN 60 Cb 0.20 0.94 0.00 0.00 -1.54 0.00 0.00 39.78 39.38 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 1.84 0.62 3.74 7.41 0.00 -1.26 -5.05 105.19 112.50 1pk0 n GLY 61 Ca -0.31 -0.39 -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 5.34 0.01 2.61 -4.23 -1.26 -4.24 115.64 111.86 1pk0 s THR 62 Ca 0.00 0.44 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 70.24 1pk0 s THR 62 CO 0.00 0.42 -0.17 -0.63 -0.54 0.00 0.00 174.62 173.70 1pk0 s ILE 63 N 0.31 1.32 0.00 2.99 1.09 -0.22 -4.97 121.20 121.72 1pk0 s ILE 63 Ca 0.14 -0.83 0.00 0.00 -1.10 0.00 0.00 60.65 58.86 1pk0 s ILE 63 Cb -0.12 -1.12 0.00 0.00 -1.06 0.00 0.00 42.46 40.15 1pk0 s ILE 63 CO 0.03 0.28 0.00 -0.90 -0.10 0.00 0.00 174.94 174.24 1pk0 n ASP 64 N 2.41 1.58 0.07 3.58 5.68 -1.26 0.30 116.55 128.91 1pk0 n ASP 64 Ca -0.16 -0.45 -0.04 0.00 -0.50 0.00 0.00 54.79 53.65 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 0.45 -0.21 -1.61 2.11 -1.00 -2.00 -2.92 116.94 111.76 1pk0 h PHE 65 Ca 0.00 -0.01 0.50 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 39.53 1pk0 h PHE 65 CO 0.00 -0.13 1.11 -1.35 -1.61 0.00 0.00 178.31 176.32 1pk0 h PRO 66 N -0.64 0.03 0.17 1.51 0.11 -1.98 0.75 132.00 131.95 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 0.00 178.00 178.69 1pk0 h GLU 67 N 0.03 -0.22 -0.61 1.05 5.08 -2.00 -3.20 114.58 114.72 1pk0 h GLU 67 Ca 0.86 0.02 0.03 0.00 -1.00 0.00 0.00 59.36 59.27 1pk0 h GLU 67 Cb 3.12 0.05 -0.04 0.00 0.50 0.00 0.00 28.75 32.38 1pk0 h GLU 67 CO -0.22 0.17 0.37 0.35 -1.00 0.00 0.00 179.01 178.68 1pk0 h PHE 68 N -0.92 0.68 -0.39 4.33 3.57 -0.13 -1.54 116.94 122.55 1pk0 h PHE 68 Ca -0.02 0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.61 1pk0 h PHE 68 Cb 0.50 -0.22 -0.02 0.00 2.79 0.00 0.00 35.95 39.00 1pk0 h PHE 68 CO 0.08 0.38 0.37 -0.07 -2.23 0.00 0.00 178.31 176.84 1pk0 h LEU 69 N 0.72 0.00 0.16 0.59 3.38 0.17 -1.25 115.31 119.08 1pk0 h LEU 69 Ca 0.25 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.89 1pk0 h LEU 69 Cb 0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.79 1pk0 h LEU 69 CO -0.11 0.00 -1.58 0.74 0.09 0.00 0.00 178.44 177.58 1pk0 h THR 70 N 0.00 1.12 -0.13 0.22 2.02 -1.27 -2.93 112.91 111.94 1pk0 h THR 70 Ca 0.19 -2.71 -0.00 0.00 0.77 0.00 0.00 66.41 64.65 1pk0 h THR 70 Cb 0.92 2.80 -0.01 0.00 -1.74 0.00 0.00 68.15 70.12 1pk0 h THR 70 CO -0.00 0.83 0.08 0.24 0.37 0.00 0.00 175.52 177.04 1pk0 h MET 71 N 0.09 0.17 -0.07 6.66 2.86 -0.97 -1.40 114.93 122.27 1pk0 h MET 71 Ca -0.27 -0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.33 1pk0 h MET 71 Cb 2.06 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 33.68 1pk0 h MET 71 CO 0.18 0.17 -0.05 0.52 1.06 0.00 0.00 176.91 178.79 1pk0 h MET 72 N 0.13 0.10 0.00 1.72 2.07 -1.55 -0.79 114.93 116.62 1pk0 h MET 72 Ca 0.05 -0.01 0.00 0.00 -2.07 0.00 0.00 59.70 57.66 1pk0 h MET 72 Cb 0.04 -0.02 0.00 0.00 -1.87 0.00 0.00 31.60 29.75 1pk0 h MET 72 CO -0.01 0.16 0.00 0.00 1.07 0.00 0.00 176.91 178.13 1pk0 n ALA 73 N -2.51 1.86 0.01 6.32 0.00 -0.53 -2.21 120.51 123.44 1pk0 n ALA 73 Ca -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1pk0 n ALA 73 Cb 0.17 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.49 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 -0.88 0.00 -0.02 0.00 3.00 -0.33 -4.80 116.66 113.64 1pk0 n ARG 74 Ca 0.06 0.00 -0.09 0.00 -0.00 0.00 0.00 57.85 57.82 1pk0 n ARG 74 Cb 0.03 -0.50 -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 -0.08 -4.42 -0.14 3.11 -1.44 -3.16 116.57 110.44 1pk0 h LYS 75 Ca 0.00 0.01 -0.61 0.00 -2.81 0.00 0.00 60.65 57.23 1pk0 h LYS 75 Cb 0.79 0.02 0.05 0.00 -1.00 0.00 0.00 32.23 32.09 1pk0 h LYS 75 CO 0.00 -0.06 2.23 -1.33 -2.81 0.00 0.00 179.45 177.48 1pk0 n MET 76 N -5.24 1.40 0.06 1.90 2.81 -0.94 -4.02 117.12 113.09 1pk0 n MET 76 Ca -0.03 -1.71 0.00 0.00 -1.81 0.00 0.00 57.70 54.15 1pk0 n MET 76 Cb 0.16 -2.82 0.00 0.00 -0.71 0.00 0.00 33.22 29.85 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 6.80 0.00 -0.93 0.03 3.00 -1.20 -4.76 118.16 121.10 1pk0 n LYS 77 Ca 0.48 0.00 -0.01 0.00 -0.00 0.00 0.00 58.31 58.78 1pk0 n LYS 77 Cb 0.37 -0.16 0.32 0.00 0.00 0.00 0.00 35.03 35.57 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 -3.13 4.89 0.00 3.14 -0.08 -1.26 -4.16 116.55 115.95 1pk0 n ASP 78 Ca 0.00 -3.16 0.00 0.00 -1.51 0.00 0.00 54.79 50.12 1pk0 n ASP 78 Cb 0.00 -0.71 0.00 0.00 2.34 0.00 0.00 41.12 42.75 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 -0.04 0.00 0.05 5.18 5.66 -1.26 -4.74 114.28 119.12 1pk0 n THR 79 Ca 0.35 -0.03 0.00 0.00 -3.05 0.00 0.00 64.05 61.32 1pk0 n THR 79 Cb 1.28 0.43 0.00 0.00 -1.55 0.00 0.00 70.33 70.49 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 -1.12 0.02 0.00 1.09 2.03 -1.26 -3.67 116.55 113.65 1pk0 n ASP 80 Ca 0.00 -0.07 0.01 0.00 0.52 0.00 0.00 54.79 55.25 1pk0 n ASP 80 Cb 0.00 -0.01 0.06 0.00 -0.72 0.00 0.00 41.12 40.45 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 0.10 0.00 -0.19 1.67 7.64 -1.26 -4.11 113.62 117.47 1pk0 n SER 81 Ca 0.00 -0.76 0.12 0.00 1.01 0.00 0.00 58.87 59.24 1pk0 n SER 81 Cb 0.01 0.00 0.23 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 -0.58 -0.04 0.00 1.43 2.13 -1.24 -0.36 120.64 121.98 1pk0 n GLU 82 Ca 0.02 0.81 0.00 0.00 0.66 0.00 0.00 57.16 58.65 1pk0 n GLU 82 Cb 0.01 -1.35 0.00 0.00 0.27 0.00 0.00 31.44 30.36 1pk0 n GLU 82 CO 0.00 0.00 0.00 0.39 -0.41 0.00 0.00 177.13 177.11 1pk0 n GLU 83 N -4.52 0.00 -0.33 5.31 -0.58 -1.26 -1.75 120.64 117.51 1pk0 n GLU 83 Ca 0.16 0.52 0.23 0.00 -0.42 0.00 0.00 57.16 57.65 1pk0 n GLU 83 Cb 0.54 -1.49 0.43 0.00 -0.57 0.00 0.00 31.44 30.35 1pk0 n GLU 83 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 1pk0 h GLU 84 N 0.00 0.00 0.68 3.49 3.07 -1.04 0.33 114.58 121.11 1pk0 h GLU 84 Ca 0.00 -0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.83 1pk0 h GLU 84 Cb 0.00 -0.00 0.01 0.00 -0.84 0.00 0.00 28.75 27.92 1pk0 h GLU 84 CO 0.00 0.00 -0.33 0.82 -1.40 0.00 0.00 179.01 178.11 1pk0 h ILE 85 N 0.00 0.19 -0.99 3.13 2.04 -1.42 -0.66 117.51 119.81 1pk0 h ILE 85 Ca 0.71 -0.25 0.28 0.00 1.00 0.00 0.00 64.86 66.61 1pk0 h ILE 85 Cb 1.70 0.25 -0.14 0.00 -0.74 0.00 0.00 36.82 37.89 1pk0 h ILE 85 CO -0.86 0.02 0.56 -0.09 0.00 0.00 0.00 178.15 177.77 1pk0 h ARG 86 N -1.11 0.41 -0.26 2.37 2.43 -0.15 0.55 114.38 118.62 1pk0 h ARG 86 Ca -0.09 -0.02 -0.09 0.00 -0.81 0.00 0.00 59.98 58.97 1pk0 h ARG 86 Cb 0.73 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 30.18 1pk0 h ARG 86 CO 0.15 0.27 -0.17 0.93 -1.51 0.00 0.00 179.97 179.64 1pk0 h GLU 87 N 0.43 0.58 -0.84 0.20 5.08 -0.96 -2.67 114.58 116.39 1pk0 h GLU 87 Ca 0.68 -0.27 0.04 0.00 -1.00 0.00 0.00 59.36 58.81 1pk0 h GLU 87 Cb 1.44 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 30.64 1pk0 h GLU 87 CO -0.55 0.85 0.54 0.00 -1.00 0.00 0.00 179.01 178.85 1pk0 h ALA 88 N 0.71 1.12 -0.27 3.43 0.00 0.15 -1.26 119.26 123.15 1pk0 h ALA 88 Ca 0.05 -0.03 0.06 0.00 0.00 0.00 0.00 54.91 54.99 1pk0 h ALA 88 Cb 0.71 -0.28 -0.06 0.00 0.00 0.00 0.00 17.79 18.16 1pk0 h ALA 88 CO 0.05 0.36 -0.12 0.35 0.00 0.00 0.00 179.25 179.88 1pk0 h PHE 89 N 1.04 -0.29 -0.10 0.00 3.57 -0.27 0.21 116.94 121.09 1pk0 h PHE 89 Ca 0.34 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.90 1pk0 h PHE 89 Cb 0.04 0.17 -0.00 0.00 2.79 0.00 0.00 35.95 38.94 1pk0 h PHE 89 CO -0.02 -0.19 0.10 0.00 -2.23 0.00 0.00 178.31 175.97 1pk0 h ARG 90 N -0.08 0.00 -0.22 1.11 3.08 -0.93 -1.30 114.38 116.03 1pk0 h ARG 90 Ca 0.14 0.00 -0.19 0.00 0.07 0.00 0.00 59.98 60.00 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 -0.32 0.00 -0.62 0.28 -1.07 0.00 0.00 179.97 178.24 1pk0 h VAL 91 N 0.00 1.29 -0.05 2.04 2.07 0.33 -3.26 116.25 118.68 1pk0 h VAL 91 Ca 0.05 -1.83 -0.01 0.00 0.82 0.00 0.00 66.70 65.73 1pk0 h VAL 91 Cb 0.25 1.77 -0.00 0.00 -1.52 0.00 0.00 31.29 31.79 1pk0 h VAL 91 CO -0.00 0.58 -0.02 -0.26 0.02 0.00 0.00 177.57 177.90 1pk0 h PHE 92 N 0.57 0.11 -0.09 1.57 -1.00 -0.60 -3.39 116.94 114.12 1pk0 h PHE 92 Ca -0.01 -0.03 -0.35 0.00 2.81 0.00 0.00 57.97 60.40 1pk0 h PHE 92 Cb 1.21 -0.03 0.06 0.00 3.61 0.00 0.00 35.95 40.81 1pk0 h PHE 92 CO 0.07 0.46 0.96 -3.47 -1.61 0.00 0.00 178.31 174.71 1pk0 n ASP 93 N -4.83 1.58 -0.21 2.17 2.03 -0.89 -4.76 116.55 111.64 1pk0 n ASP 93 Ca -0.07 -2.54 -0.06 0.00 0.52 0.00 0.00 54.79 52.63 1pk0 n ASP 93 Cb 0.23 -1.18 0.03 0.00 -0.72 0.00 0.00 41.12 39.48 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 10.30 0.84 0.00 -0.67 1.57 -1.81 -2.26 116.57 124.54 1pk0 h LYS 94 Ca 0.18 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 1pk0 h LYS 94 Cb 0.83 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.98 1pk0 h LYS 94 CO 1.56 0.62 0.00 -0.40 -0.57 0.00 0.00 179.45 180.66 1pk0 n ASP 95 N -4.59 0.00 -2.83 0.86 5.75 -1.26 -4.87 116.55 109.60 1pk0 n ASP 95 Ca 0.04 -0.14 -0.20 0.00 -0.01 0.00 0.00 54.79 54.48 1pk0 n ASP 95 Cb 0.07 -0.22 0.01 0.00 -1.03 0.00 0.00 41.12 39.95 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 0.40 -0.51 0.13 6.12 0.00 -0.85 -4.84 105.19 105.64 1pk0 n GLY 96 Ca 0.11 0.07 0.14 0.00 0.00 0.00 0.00 46.02 46.33 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 -2.20 0.58 0.00 1.61 6.94 -1.26 -4.91 115.26 116.02 1pk0 n ASN 97 Ca -0.13 -0.58 0.00 0.00 -0.02 0.00 0.00 54.58 53.85 1pk0 n ASN 97 Cb 0.62 -0.03 0.00 0.00 -2.36 0.00 0.00 39.78 38.01 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 1.31 0.92 3.23 4.83 0.00 -1.26 -5.04 105.19 109.19 1pk0 n GLY 98 Ca 0.13 0.00 -0.18 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 -2.58 1.38 -0.27 1.61 1.51 -1.26 -4.17 117.35 113.56 1pk0 s TYR 99 Ca 0.00 -0.54 -0.11 0.00 -1.01 0.00 0.00 57.07 55.41 1pk0 s TYR 99 Cb 0.00 -0.73 -0.05 0.00 -0.11 0.00 0.00 41.96 41.07 1pk0 s TYR 99 CO 0.00 0.13 0.18 0.42 -1.11 0.00 0.00 175.55 175.17 1pk0 s ILE 100 N -2.00 5.31 0.33 2.71 1.01 0.16 -4.70 121.20 124.02 1pk0 s ILE 100 Ca 0.07 0.17 0.07 0.00 0.00 0.00 0.00 60.65 60.96 1pk0 s ILE 100 Cb -0.06 -3.52 -0.01 0.00 0.01 0.00 0.00 42.46 38.88 1pk0 s ILE 100 CO 0.03 0.27 0.43 -0.94 0.00 0.00 0.00 174.94 174.72 1pk0 s SER 101 N 1.62 5.84 0.12 3.58 1.04 -1.26 -1.36 113.70 123.28 1pk0 s SER 101 Ca 0.07 -0.24 -0.19 0.00 0.48 0.00 0.00 55.95 56.06 1pk0 s SER 101 Cb -0.16 -1.20 -0.06 0.00 0.10 0.00 0.00 66.02 64.70 1pk0 s SER 101 CO 0.10 -0.40 1.77 0.00 0.98 0.00 0.00 173.24 175.69 1pk0 h ALA 102 N 0.98 0.26 -0.55 5.32 0.00 -1.95 0.18 119.26 123.51 1pk0 h ALA 102 Ca -0.46 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 54.55 1pk0 h ALA 102 Cb 1.25 -0.07 -0.08 0.00 0.00 0.00 0.00 17.79 18.90 1pk0 h ALA 102 CO 0.54 -0.28 0.09 0.00 0.00 0.00 0.00 179.25 179.60 1pk0 h ALA 103 N 1.09 0.61 0.00 0.00 0.00 -1.99 0.25 119.26 119.22 1pk0 h ALA 103 Ca 0.08 0.13 -0.00 0.00 0.00 0.00 0.00 54.91 55.12 1pk0 h ALA 103 Cb -0.01 0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1pk0 h ALA 103 CO -0.03 -0.33 -0.00 0.93 0.00 0.00 0.00 179.25 179.82 1pk0 h GLU 104 N 0.22 -0.00 -0.40 0.00 5.08 -1.75 -2.14 114.58 115.58 1pk0 h GLU 104 Ca 0.28 0.00 0.11 0.00 -1.00 0.00 0.00 59.36 58.75 1pk0 h GLU 104 Cb 0.41 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.64 1pk0 h GLU 104 CO -0.39 0.09 0.29 1.25 -1.00 0.00 0.00 179.01 179.25 1pk0 h LEU 105 N -0.09 0.06 0.21 1.33 6.46 0.40 -2.48 115.31 121.19 1pk0 h LEU 105 Ca -0.00 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.75 1pk0 h LEU 105 Cb 0.09 -0.01 0.00 0.00 -0.73 0.00 0.00 40.66 40.01 1pk0 h LEU 105 CO 0.00 0.03 -0.10 -0.09 -0.62 0.00 0.00 178.44 177.67 1pk0 h ARG 106 N 0.06 -0.27 -0.41 1.25 2.43 0.10 -2.77 114.38 114.78 1pk0 h ARG 106 Ca 0.19 0.02 0.04 0.00 -0.81 0.00 0.00 59.98 59.42 1pk0 h ARG 106 Cb 0.68 0.06 -0.05 0.00 -0.42 0.00 0.00 29.97 30.24 1pk0 h ARG 106 CO -0.01 -0.18 -0.26 0.45 -1.51 0.00 0.00 179.97 178.46 1pk0 h HIS 107 N -0.28 -0.82 -1.00 2.20 3.86 -1.14 0.34 115.15 118.31 1pk0 h HIS 107 Ca -0.03 0.05 0.22 0.00 -1.16 0.00 0.00 60.37 59.46 1pk0 h HIS 107 Cb 0.21 0.41 -0.19 0.00 1.06 0.00 0.00 27.41 28.91 1pk0 h HIS 107 CO 0.17 -0.17 -0.17 0.28 0.86 0.00 0.00 177.93 178.91 1pk0 h VAL 108 N -0.02 0.00 0.71 2.45 2.07 -1.60 0.54 116.25 120.39 1pk0 h VAL 108 Ca 0.07 -0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.55 1pk0 h VAL 108 Cb 0.19 0.00 0.01 0.00 -1.52 0.00 0.00 31.29 29.97 1pk0 h VAL 108 CO -0.39 0.00 -0.34 0.24 0.02 0.00 0.00 177.57 177.10 1pk0 h MET 109 N 0.00 -0.91 -0.90 1.57 2.07 -0.34 -2.51 114.93 113.90 1pk0 h MET 109 Ca 0.52 0.06 0.14 0.00 -2.07 0.00 0.00 59.70 58.35 1pk0 h MET 109 Cb 0.88 0.21 -0.07 0.00 -1.87 0.00 0.00 31.60 30.75 1pk0 h MET 109 CO -1.00 -0.61 0.58 1.79 1.07 0.00 0.00 176.91 178.74 1pk0 h THR 110 N -1.11 0.84 0.00 2.22 1.35 0.79 0.36 112.91 117.36 1pk0 h THR 110 Ca -0.10 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.52 1pk0 h THR 110 Cb 0.73 0.05 0.00 0.00 -1.73 0.00 0.00 68.15 67.20 1pk0 h THR 110 CO 0.16 0.13 0.00 0.59 -0.25 0.00 0.00 175.52 176.15 1pk0 n ASN 111 N -4.57 0.08 -0.96 5.36 3.02 0.18 -1.70 115.26 116.66 1pk0 n ASN 111 Ca 0.18 0.52 0.09 0.00 -0.03 0.00 0.00 54.58 55.33 1pk0 n ASN 111 Cb 0.46 -0.53 0.20 0.00 -0.61 0.00 0.00 39.78 39.30 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 -1.58 3.24 0.00 3.41 4.77 0.12 -5.00 117.00 121.96 1pk0 n LEU 112 Ca 0.04 -1.71 0.00 0.00 -0.03 0.00 0.00 56.01 54.31 1pk0 n LEU 112 Cb 0.22 -0.27 0.00 0.00 -2.33 0.00 0.00 43.42 41.04 1pk0 n LEU 112 CO 0.17 0.75 0.00 0.61 -1.33 0.00 0.00 177.39 177.60 1pk0 n GLY 113 N 1.13 2.99 3.55 -0.72 0.00 -0.69 -5.03 105.19 106.42 1pk0 n GLY 113 Ca 0.17 -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 2.12 -0.38 1.61 2.56 -1.20 -4.83 118.70 118.59 1pk0 s GLU 114 Ca 0.00 1.21 -0.27 0.00 0.00 0.00 0.00 54.97 55.91 1pk0 s GLU 114 Cb 0.00 -4.58 0.02 0.00 2.00 0.00 0.00 34.13 31.57 1pk0 s GLU 114 CO 0.00 -3.31 1.00 0.15 -0.56 0.00 0.00 175.26 172.54 1pk0 s LYS 115 N 8.15 3.86 0.25 4.30 -0.14 -1.26 -2.94 119.74 131.96 1pk0 s LYS 115 Ca 0.93 0.68 0.07 0.00 -1.36 0.00 0.00 55.97 56.28 1pk0 s LYS 115 Cb -0.16 -3.81 -0.03 0.00 -1.68 0.00 0.00 37.83 32.14 1pk0 s LYS 115 CO 0.23 -1.03 0.24 -0.51 -0.76 0.00 0.00 175.35 173.52 1pk0 s LEU 116 N 3.71 3.94 0.19 3.17 1.43 -1.26 -5.04 118.68 124.81 1pk0 s LEU 116 Ca 0.42 -0.17 -0.10 0.00 -1.03 0.00 0.00 54.13 53.25 1pk0 s LEU 116 Cb -0.11 -2.48 -0.07 0.00 0.03 0.00 0.00 46.19 43.57 1pk0 s LEU 116 CO 0.21 -0.04 0.51 0.42 0.23 0.00 0.00 176.35 177.67 1pk0 s THR 117 N -2.09 4.96 0.65 5.49 -4.23 -1.26 -4.91 115.64 114.26 1pk0 s THR 117 Ca 0.33 0.48 0.20 0.00 -1.18 0.00 0.00 61.69 61.53 1pk0 s THR 117 Cb -0.08 -3.64 0.22 0.00 1.34 0.00 0.00 72.50 70.34 1pk0 s THR 117 CO 0.26 0.04 1.59 0.44 -0.54 0.00 0.00 174.62 176.41 1pk0 h ASP 118 N 2.91 0.00 0.03 3.99 3.45 -1.99 -0.25 116.42 124.56 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 1.18 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.95 1pk0 h ASP 118 CO 0.69 0.00 -0.01 -0.33 -1.57 0.00 0.00 179.24 178.01 1pk0 h GLU 119 N 0.00 -0.04 -0.77 3.56 3.07 -1.99 -3.04 114.58 115.37 1pk0 h GLU 119 Ca 0.06 0.00 0.17 0.00 -0.50 0.00 0.00 59.36 59.09 1pk0 h GLU 119 Cb 1.30 0.01 -0.11 0.00 -0.84 0.00 0.00 28.75 29.10 1pk0 h GLU 119 CO -0.00 -0.03 0.23 0.93 -1.40 0.00 0.00 179.01 178.74 1pk0 h GLU 120 N -0.72 0.30 0.21 2.33 5.08 -1.50 -0.81 114.58 119.48 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 0.03 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 1pk0 h GLU 120 CO 0.01 0.20 -0.23 0.28 -1.00 0.00 0.00 179.01 178.26 1pk0 h VAL 121 N 0.31 0.00 0.00 3.13 2.07 -1.29 -0.72 116.25 119.75 1pk0 h VAL 121 Ca 0.45 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.97 1pk0 h VAL 121 Cb 0.78 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 1pk0 h VAL 121 CO -0.51 0.00 0.44 0.44 0.02 0.00 0.00 177.57 177.95 1pk0 h ASP 122 N -0.45 0.00 -0.03 0.57 3.32 -1.27 0.29 116.42 118.86 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 0.40 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.95 1pk0 h ASP 122 CO -0.04 0.00 -0.23 -0.33 -1.72 0.00 0.00 179.24 176.92 1pk0 h GLU 123 N 0.00 0.20 -0.49 3.56 4.39 0.27 -2.89 114.58 119.62 1pk0 h GLU 123 Ca 0.00 -0.18 -0.00 0.00 0.34 0.00 0.00 59.36 59.51 1pk0 h GLU 123 Cb 0.87 0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 29.54 1pk0 h GLU 123 CO 0.00 0.86 0.29 0.52 -1.16 0.00 0.00 179.01 179.52 1pk0 h MET 124 N -0.39 0.67 0.09 2.33 2.86 0.43 -0.28 114.93 120.64 1pk0 h MET 124 Ca -0.02 -0.06 0.02 0.00 -2.06 0.00 0.00 59.70 57.58 1pk0 h MET 124 Cb 0.92 -0.14 -0.03 0.00 0.06 0.00 0.00 31.60 32.41 1pk0 h MET 124 CO 0.05 0.49 -0.22 0.82 1.06 0.00 0.00 176.91 179.11 1pk0 h ILE 125 N 0.65 0.51 -0.88 -1.22 1.08 -1.51 0.01 117.51 116.15 1pk0 h ILE 125 Ca 0.17 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.65 1pk0 h ILE 125 Cb -0.00 0.51 -0.04 0.00 -3.07 0.00 0.00 36.82 34.22 1pk0 h ILE 125 CO -0.03 0.00 0.56 -0.09 -0.69 0.00 0.00 178.15 177.89 1pk0 h ARG 126 N -0.39 1.19 -0.00 2.37 9.65 -1.32 0.89 114.38 126.76 1pk0 h ARG 126 Ca 0.03 -0.09 0.00 0.00 -1.10 0.00 0.00 59.98 58.83 1pk0 h ARG 126 Cb 0.42 -0.26 -0.01 0.00 -1.39 0.00 0.00 29.97 28.74 1pk0 h ARG 126 CO -0.14 0.81 -0.02 0.93 2.80 0.00 0.00 179.97 184.35 1pk0 h GLU 127 N 1.21 -0.04 -0.12 0.20 4.39 -0.59 -2.69 114.58 116.94 1pk0 h GLU 127 Ca 0.32 0.00 -0.13 0.00 0.34 0.00 0.00 59.36 59.89 1pk0 h GLU 127 Cb -0.09 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.56 1pk0 h GLU 127 CO -0.06 -0.02 -0.48 0.00 -1.16 0.00 0.00 179.01 177.28 1pk0 h ALA 128 N 0.96 0.94 -2.79 3.43 0.00 -0.59 -3.44 119.26 117.77 1pk0 h ALA 128 Ca 0.01 -0.47 -0.53 0.00 0.00 0.00 0.00 54.91 53.92 1pk0 h ALA 128 Cb 0.05 -0.09 0.08 0.00 0.00 0.00 0.00 17.79 17.83 1pk0 h ALA 128 CO -0.02 0.65 0.86 0.34 0.00 0.00 0.00 179.25 181.08 1pk0 s ASP 129 N -6.88 6.43 -0.02 0.00 -1.08 0.30 -4.83 116.67 110.60 1pk0 s ASP 129 Ca -0.05 2.89 0.03 0.00 -0.52 0.00 0.00 52.55 54.90 1pk0 s ASP 129 Cb 0.13 -2.63 -0.04 0.00 -1.46 0.00 0.00 42.92 38.91 1pk0 s ASP 129 CO 0.79 -0.87 0.03 -0.38 0.52 0.00 0.00 175.17 175.27 1pk0 n ILE 130 N 2.18 0.13 0.54 4.11 5.41 -1.26 -4.67 119.36 125.80 1pk0 n ILE 130 Ca 0.08 -0.10 0.11 0.00 1.00 0.00 0.00 62.75 63.83 1pk0 n ILE 130 Cb 0.38 -0.43 -0.06 0.00 -0.71 0.00 0.00 39.64 38.81 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 -1.93 0.57 0.00 4.38 5.68 -1.26 -4.97 116.55 119.02 1pk0 n ASP 131 Ca -0.03 -0.38 0.00 0.00 -0.50 0.00 0.00 54.79 53.88 1pk0 n ASP 131 Cb 0.41 1.14 0.00 0.00 -1.14 0.00 0.00 41.12 41.53 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 1.38 0.53 0.00 6.12 0.00 -1.26 -4.90 105.19 107.06 1pk0 n GLY 132 Ca 0.01 -0.18 0.05 0.00 0.00 0.00 0.00 46.02 45.90 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 0.34 0.00 0.00 1.61 5.75 -1.26 -4.82 116.55 118.17 1pk0 n ASP 133 Ca 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 54.79 55.14 1pk0 n ASP 133 Cb 0.00 -0.42 0.00 0.00 -1.03 0.00 0.00 41.12 39.67 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 -0.38 0.53 3.40 6.12 0.00 -1.26 -5.03 105.19 108.58 1pk0 n GLY 134 Ca 0.04 -0.55 -0.11 0.00 0.00 0.00 0.00 46.02 45.39 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 -1.08 1.21 -0.28 1.61 -2.07 -1.26 -4.79 119.66 113.01 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 0.53 -0.02 0.00 -1.09 0.00 0.00 33.01 32.42 1pk0 s GLN 135 CO 0.00 -0.51 0.12 0.08 -1.32 0.00 0.00 175.29 173.66 1pk0 s VAL 136 N -3.80 4.56 0.38 3.63 1.01 -0.47 -4.77 120.40 120.95 1pk0 s VAL 136 Ca 0.03 -0.21 -0.01 0.00 0.00 0.00 0.00 61.98 61.79 1pk0 s VAL 136 Cb 0.00 -3.21 -0.03 0.00 0.00 0.00 0.00 36.38 33.14 1pk0 s VAL 136 CO -0.11 0.23 0.61 0.54 0.00 0.00 0.00 175.10 176.36 1pk0 s ASN 137 N 1.64 6.27 0.19 3.32 2.20 -1.26 0.38 114.94 127.67 1pk0 s ASN 137 Ca 0.06 0.55 -0.23 0.00 -0.94 0.00 0.00 52.86 52.30 1pk0 s ASN 137 Cb -0.16 -2.05 0.11 0.00 -2.00 0.00 0.00 41.25 37.14 1pk0 s ASN 137 CO 0.06 -0.38 1.56 0.22 -2.94 0.00 0.00 177.10 175.62 1pk0 h TYR 138 N 0.62 -1.22 -0.80 1.54 3.20 -1.98 0.36 116.97 118.69 1pk0 h TYR 138 Ca -0.49 0.09 0.17 0.00 3.14 0.00 0.00 58.73 61.64 1pk0 h TYR 138 Cb 1.22 0.64 -0.15 0.00 1.54 0.00 0.00 36.73 39.98 1pk0 h TYR 138 CO 0.52 -0.40 -0.13 0.93 -1.64 0.00 0.00 178.16 177.44 1pk0 h GLU 139 N -0.11 0.02 0.07 1.82 3.07 -1.95 0.62 114.58 118.12 1pk0 h GLU 139 Ca 0.24 -0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 59.10 1pk0 h GLU 139 Cb 0.56 -0.01 0.00 0.00 -0.84 0.00 0.00 28.75 28.46 1pk0 h GLU 139 CO -0.82 0.02 -0.04 0.93 -1.40 0.00 0.00 179.01 177.70 1pk0 h GLU 140 N 0.03 -0.09 -1.00 2.33 5.08 -1.04 -2.05 114.58 117.83 1pk0 h GLU 140 Ca 0.41 0.01 0.26 0.00 -1.00 0.00 0.00 59.36 59.03 1pk0 h GLU 140 Cb 0.67 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.87 1pk0 h GLU 140 CO -0.79 0.19 0.67 0.35 -1.00 0.00 0.00 179.01 178.43 1pk0 h PHE 141 N -0.38 0.43 0.52 4.33 3.57 0.19 -0.40 116.94 125.20 1pk0 h PHE 141 Ca -0.01 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.48 1pk0 h PHE 141 Cb 0.33 -0.13 0.01 0.00 2.79 0.00 0.00 35.95 38.95 1pk0 h PHE 141 CO 0.02 0.07 -0.25 0.28 -2.23 0.00 0.00 178.31 176.20 1pk0 h VAL 142 N 0.28 0.26 -0.55 1.41 2.07 0.57 -2.62 116.25 117.67 1pk0 h VAL 142 Ca 0.53 -0.46 0.11 0.00 0.82 0.00 0.00 66.70 67.70 1pk0 h VAL 142 Cb 1.55 0.38 -0.10 0.00 -1.52 0.00 0.00 31.29 31.60 1pk0 h VAL 142 CO -0.18 0.04 -0.10 1.56 0.02 0.00 0.00 177.57 178.92 1pk0 h GLN 143 N -1.06 0.03 -0.12 1.57 1.08 -0.51 0.23 115.11 116.33 1pk0 h GLN 143 Ca -0.07 -0.00 0.03 0.00 -1.45 0.00 0.00 58.65 57.16 1pk0 h GLN 143 Cb 0.61 -0.01 -0.00 0.00 -0.05 0.00 0.00 27.48 28.03 1pk0 h GLN 143 CO 0.12 0.02 0.15 1.98 -0.95 0.00 0.00 178.83 180.15 1pk0 h MET 144 N 0.03 0.00 0.00 1.46 4.05 -1.14 -1.16 114.93 118.16 1pk0 h MET 144 Ca 0.27 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.69 1pk0 h MET 144 Cb 0.42 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.22 1pk0 h MET 144 CO -0.54 0.00 -1.10 -0.12 0.23 0.00 0.00 176.91 175.38 1pk0 n MET 145 N -3.69 0.14 0.13 0.39 0.00 0.65 -4.37 117.12 110.37 1pk0 n MET 145 Ca 0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 57.70 57.66 1pk0 n MET 145 Cb 0.26 -1.52 0.23 0.00 0.00 0.00 0.00 33.22 32.20 1pk0 n MET 145 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 175.97 177.12 1pk0 h THR 146 N 0.00 1.34 0.00 1.12 2.02 0.19 -3.51 112.91 114.07 1pk0 h THR 146 Ca 0.00 -1.65 0.00 0.00 0.77 0.00 0.00 66.41 65.53 1pk0 h THR 146 Cb 0.60 1.83 0.00 0.00 -1.74 0.00 0.00 68.15 68.85 1pk0 h THR 146 CO 0.00 0.48 0.00 0.00 0.37 0.00 0.00 175.52 176.37