#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pwj s SER 2 N 0.00 0.51 -0.52 6.12 0.15 -1.26 -4.98 113.70 113.73 1pwj s SER 2 Ca 0.00 -1.05 -0.11 0.00 0.70 0.00 0.00 55.95 55.49 1pwj s SER 2 Cb 0.00 0.21 0.01 0.00 -1.71 0.00 0.00 66.02 64.54 1pwj s SER 2 CO 0.00 -0.62 0.62 -0.67 1.20 0.00 0.00 173.24 173.77 1pwj n ASP 3 N 0.04 -7.80 -0.11 5.45 -0.08 -1.26 -4.99 116.55 107.81 1pwj n ASP 3 Ca -0.12 0.33 -0.16 0.00 -1.51 0.00 0.00 54.79 53.33 1pwj n ASP 3 Cb 0.62 -5.29 -0.10 0.00 2.34 0.00 0.00 41.12 38.69 1pwj n ASP 3 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1pwj n ARG 4 N -0.78 0.54 -4.17 -0.67 1.74 -1.26 -5.01 116.66 107.06 1pwj n ARG 4 Ca 0.08 0.14 -0.30 0.00 -0.77 0.00 0.00 57.85 57.00 1pwj n ARG 4 Cb 0.47 -1.43 -0.06 0.00 -1.02 0.00 0.00 32.46 30.42 1pwj n ARG 4 CO 0.00 0.00 0.00 0.36 -1.52 0.00 0.00 177.63 176.47 1pwj n LYS 5 N -3.24 -2.10 -3.15 5.56 2.85 -1.26 -4.90 118.16 111.92 1pwj n LYS 5 Ca -0.40 0.25 0.06 0.00 -1.05 0.00 0.00 58.31 57.17 1pwj n LYS 5 Cb 0.91 -4.16 -0.00 0.00 -0.65 0.00 0.00 35.03 31.13 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1pwj s ALA 6 N -4.06 -4.34 0.04 0.58 0.00 -1.26 -4.73 121.76 107.99 1pwj s ALA 6 Ca 0.10 1.41 -0.11 0.00 0.00 0.00 0.00 51.96 53.36 1pwj s ALA 6 Cb -0.06 -2.87 0.01 0.00 0.00 0.00 0.00 23.12 20.20 1pwj s ALA 6 CO 0.95 -2.09 0.23 0.08 0.00 0.00 0.00 175.76 174.93 1pwj s VAL 7 N 2.98 0.10 -0.09 0.00 1.01 -0.47 -5.04 120.40 118.89 1pwj s VAL 7 Ca 0.28 -0.83 0.00 0.00 0.00 0.00 0.00 61.98 61.43 1pwj s VAL 7 Cb -0.01 -0.95 0.02 0.00 0.00 0.00 0.00 36.38 35.45 1pwj s VAL 7 CO -0.21 -0.46 -0.08 -0.63 0.00 0.00 0.00 175.10 173.72 1pwj s ILE 8 N -2.65 0.97 -0.01 2.22 1.01 -1.26 -0.03 121.20 121.45 1pwj s ILE 8 Ca -0.04 -0.29 0.07 0.00 0.00 0.00 0.00 60.65 60.38 1pwj s ILE 8 Cb -0.01 -0.97 -0.24 0.00 0.01 0.00 0.00 42.46 41.25 1pwj s ILE 8 CO -0.04 0.35 0.79 0.11 0.00 0.00 0.00 174.94 176.15 1pwj h LYS 9 N 7.82 0.07 -0.06 2.79 1.57 -1.94 -3.47 116.57 123.35 1pwj h LYS 9 Ca -0.30 -0.12 0.30 0.00 -1.87 0.00 0.00 60.65 58.66 1pwj h LYS 9 Cb 1.15 0.04 -0.22 0.00 0.08 0.00 0.00 32.23 33.28 1pwj h LYS 9 CO 0.42 0.77 0.32 1.21 -0.57 0.00 0.00 179.45 181.60 1pwj s ASN 10 N -6.46 -0.07 -0.13 0.86 3.84 -1.26 -5.10 114.94 106.63 1pwj s ASN 10 Ca -0.06 0.05 -0.23 0.00 0.21 0.00 0.00 52.86 52.83 1pwj s ASN 10 Cb 0.08 1.06 0.05 0.00 -0.55 0.00 0.00 41.25 41.89 1pwj s ASN 10 CO 0.82 -0.01 0.56 0.00 -2.79 0.00 0.00 177.10 175.68 1pwj s ALA 11 N 2.91 -1.42 0.00 1.71 0.00 -1.26 -2.20 121.76 121.49 1pwj s ALA 11 Ca -0.09 1.29 0.00 0.00 0.00 0.00 0.00 51.96 53.16 1pwj s ALA 11 Cb -0.08 -0.47 0.00 0.00 0.00 0.00 0.00 23.12 22.58 1pwj s ALA 11 CO -0.08 -0.30 0.82 -3.47 0.00 0.00 0.00 175.76 172.74 1pwj n ASP 12 N 1.91 0.00 -3.41 0.00 -0.08 -1.26 -4.92 116.55 108.80 1pwj n ASP 12 Ca -0.17 -1.68 -0.33 0.00 -1.51 0.00 0.00 54.79 51.11 1pwj n ASP 12 Cb 0.56 -0.14 -0.04 0.00 2.34 0.00 0.00 41.12 43.85 1pwj n ASP 12 CO 0.00 0.00 0.00 0.80 0.12 0.00 0.00 177.20 178.12 1pwj n MET 13 N 0.00 1.53 -1.03 -0.67 1.56 -1.23 -4.30 117.12 112.99 1pwj n MET 13 Ca 0.00 -1.56 -0.05 0.00 -0.27 0.00 0.00 57.70 55.82 1pwj n MET 13 Cb 0.64 -2.66 -0.02 0.00 2.15 0.00 0.00 33.22 33.33 1pwj n MET 13 CO 0.00 0.00 0.00 0.45 -0.73 0.00 0.00 175.97 175.69 1pwj n SER 14 N 6.19 -4.98 0.00 6.12 2.88 -1.26 -3.18 113.62 119.38 1pwj n SER 14 Ca 0.44 0.12 0.00 0.00 -1.33 0.00 0.00 58.87 58.10 1pwj n SER 14 Cb 0.28 -3.36 0.00 0.00 -0.75 0.00 0.00 64.21 60.37 1pwj n SER 14 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1pwj n GLU 15 N 0.03 0.00 -0.37 -1.46 1.02 -1.26 -4.56 120.64 114.05 1pwj n GLU 15 Ca -0.05 0.00 0.28 0.00 -0.02 0.00 0.00 57.16 57.37 1pwj n GLU 15 Cb 0.47 -0.01 0.57 0.00 -0.02 0.00 0.00 31.44 32.45 1pwj n GLU 15 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 1pwj h ASP 16 N 0.00 0.36 1.23 1.62 1.82 -1.97 1.16 116.42 120.64 1pwj h ASP 16 Ca 0.00 0.10 -0.07 0.00 -0.39 0.00 0.00 57.03 56.67 1pwj h ASP 16 Cb 0.00 0.06 -0.01 0.00 0.68 0.00 0.00 39.33 40.06 1pwj h ASP 16 CO 0.00 -0.02 -0.35 0.24 -1.61 0.00 0.00 179.24 177.50 1pwj h MET 17 N 0.27 0.00 -0.47 0.28 2.86 -1.79 0.54 114.93 116.62 1pwj h MET 17 Ca 0.68 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 58.23 1pwj h MET 17 Cb 1.92 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 33.57 1pwj h MET 17 CO -0.34 0.35 -0.07 1.96 1.06 0.00 0.00 176.91 179.86 1pwj h GLN 18 N 0.00 0.88 0.10 1.72 4.20 0.11 0.94 115.11 123.06 1pwj h GLN 18 Ca -0.00 -0.32 -0.28 0.00 0.06 0.00 0.00 58.65 58.11 1pwj h GLN 18 Cb 1.06 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.77 1pwj h GLN 18 CO 0.05 0.96 -1.37 0.37 -0.67 0.00 0.00 178.83 178.16 1pwj h GLN 19 N 0.72 0.22 -0.05 1.46 5.75 -1.27 -2.49 115.11 119.45 1pwj h GLN 19 Ca 0.12 -0.37 -0.23 0.00 -0.15 0.00 0.00 58.65 58.02 1pwj h GLN 19 Cb 0.61 0.14 0.01 0.00 1.07 0.00 0.00 27.48 29.31 1pwj h GLN 19 CO 0.04 1.11 -0.89 0.22 -2.65 0.00 0.00 178.83 176.66 1pwj h ASP 20 N 0.06 0.73 -0.13 -0.69 1.82 0.15 -2.46 116.42 115.90 1pwj h ASP 20 Ca -0.18 -0.54 -0.08 0.00 -0.39 0.00 0.00 57.03 55.85 1pwj h ASP 20 Cb 1.97 -0.22 -0.00 0.00 0.68 0.00 0.00 39.33 41.76 1pwj h ASP 20 CO 0.17 1.32 -0.23 0.00 -1.61 0.00 0.00 179.24 178.90 1pwj h ALA 21 N 0.64 0.21 0.48 -0.78 0.00 0.82 -0.58 119.26 120.04 1pwj h ALA 21 Ca -0.08 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 1pwj h ALA 21 Cb 1.51 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.27 1pwj h ALA 21 CO 0.17 0.17 -0.26 0.28 0.00 0.00 0.00 179.25 179.61 1pwj h VAL 22 N -0.01 0.48 0.00 0.00 2.07 -1.51 0.20 116.25 117.48 1pwj h VAL 22 Ca 0.01 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.49 1pwj h VAL 22 Cb 0.80 0.48 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1pwj h VAL 22 CO 0.05 0.00 -0.19 -2.24 0.02 0.00 0.00 177.57 175.21 1pwj h ASP 23 N -0.68 0.00 0.07 0.57 3.04 -1.53 0.90 116.42 118.79 1pwj h ASP 23 Ca -0.06 0.00 -0.18 0.00 -3.24 0.00 0.00 57.03 53.55 1pwj h ASP 23 Cb 0.54 0.00 -0.00 0.00 -1.04 0.00 0.00 39.33 38.82 1pwj h ASP 23 CO 0.09 0.19 -0.66 0.00 -2.04 0.00 0.00 179.24 176.82 1pwj h ALA 25 N 0.88 0.84 0.07 0.00 0.00 0.16 -0.80 119.26 120.41 1pwj h ALA 25 Ca -0.02 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.45 1pwj h ALA 25 Cb 1.23 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.94 1pwj h ALA 25 CO 0.12 0.60 -0.03 1.15 0.00 0.00 0.00 179.25 181.09 1pwj h THR 26 N 0.00 1.01 0.00 0.00 2.02 -0.53 -2.08 112.91 113.32 1pwj h THR 26 Ca -0.00 -1.51 -0.02 0.00 0.77 0.00 0.00 66.41 65.65 1pwj h THR 26 Cb 1.12 1.81 -0.00 0.00 -1.74 0.00 0.00 68.15 69.34 1pwj h THR 26 CO 0.06 0.31 -0.08 1.56 0.37 0.00 0.00 175.52 177.74 1pwj h GLN 27 N -0.92 0.00 -0.07 6.66 7.50 -0.58 0.58 115.11 128.28 1pwj h GLN 27 Ca -0.01 0.00 -0.17 0.00 0.50 0.00 0.00 58.65 58.97 1pwj h GLN 27 Cb 0.57 0.00 0.01 0.00 0.05 0.00 0.00 27.48 28.11 1pwj h GLN 27 CO 0.02 0.08 -0.61 0.00 -1.50 0.00 0.00 178.83 176.81 1pwj h ALA 28 N 1.92 0.17 0.00 3.87 0.00 -1.17 -0.81 119.26 123.25 1pwj h ALA 28 Ca -0.00 -0.55 -0.08 0.00 0.00 0.00 0.00 54.91 54.28 1pwj h ALA 28 Cb 0.23 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1pwj h ALA 28 CO 0.01 0.43 -0.36 0.00 0.00 0.00 0.00 179.25 179.33 1pwj h MET 29 N 0.13 0.00 0.00 0.00 -0.00 -0.77 0.12 114.93 114.42 1pwj h MET 29 Ca -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 59.70 59.64 1pwj h MET 29 Cb 1.27 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.87 1pwj h MET 29 CO 0.12 0.36 -0.00 0.93 -0.00 0.00 0.00 176.91 178.33 1pwj h GLU 30 N 0.00 -0.00 0.00 -0.10 5.08 -0.91 -3.33 114.58 115.32 1pwj h GLU 30 Ca -0.00 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.27 1pwj h GLU 30 Cb 1.07 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.30 1pwj h GLU 30 CO 0.05 0.87 -0.43 0.87 -1.00 0.00 0.00 179.01 179.36 1pwj h LYS 31 N -0.97 0.00 -4.59 2.33 1.57 -1.21 -3.44 116.57 110.26 1pwj h LYS 31 Ca -0.00 0.00 -0.31 0.00 -1.87 0.00 0.00 60.65 58.47 1pwj h LYS 31 Cb 0.87 0.00 -0.24 0.00 0.08 0.00 0.00 32.23 32.95 1pwj h LYS 31 CO 0.00 0.43 -0.75 0.71 -0.57 0.00 0.00 179.45 179.28 1pwj s TYR 32 N -3.62 0.68 -0.29 -1.35 1.51 0.43 -5.06 117.35 109.65 1pwj s TYR 32 Ca -0.00 -0.37 0.17 0.00 -1.01 0.00 0.00 57.07 55.86 1pwj s TYR 32 Cb 0.11 -0.41 0.48 0.00 -0.11 0.00 0.00 41.96 42.04 1pwj s TYR 32 CO 0.71 -0.05 1.10 0.09 -1.11 0.00 0.00 175.55 176.29 1pwj n ASN 33 N 1.92 2.46 -0.00 2.29 4.13 -1.26 -3.60 115.26 121.19 1pwj n ASN 33 Ca -0.19 -2.63 0.10 0.00 1.68 0.00 0.00 54.58 53.53 1pwj n ASN 33 Cb 0.56 -0.46 -0.13 0.00 -1.54 0.00 0.00 39.78 38.21 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.38 0.28 0.00 0.00 177.26 177.16 1pwj n ILE 34 N -0.51 0.00 0.00 2.41 5.41 -1.26 -4.99 119.36 120.41 1pwj n ILE 34 Ca 0.17 -0.18 0.00 0.00 1.00 0.00 0.00 62.75 63.75 1pwj n ILE 34 Cb 0.83 0.68 0.00 0.00 -0.71 0.00 0.00 39.64 40.44 1pwj n ILE 34 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1pwj n GLU 35 N -1.71 0.00 0.10 0.38 1.02 -1.26 -4.42 120.64 114.75 1pwj n GLU 35 Ca 0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.05 1pwj n GLU 35 Cb 0.38 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 31.73 1pwj n GLU 35 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 1pwj h LYS 36 N 0.00 -0.32 -0.27 3.49 1.57 -1.98 -3.09 116.57 115.96 1pwj h LYS 36 Ca 0.00 0.02 0.08 0.00 -1.87 0.00 0.00 60.65 58.88 1pwj h LYS 36 Cb 0.00 0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 1pwj h LYS 36 CO 0.00 0.02 0.31 -0.44 -0.57 0.00 0.00 179.45 178.77 1pwj h ASP 37 N -0.93 0.00 -0.07 0.86 5.19 -2.00 -0.66 116.42 118.81 1pwj h ASP 37 Ca -0.03 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.38 1pwj h ASP 37 Cb 0.49 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 40.00 1pwj h ASP 37 CO 0.06 0.00 0.05 0.40 -3.12 0.00 0.00 179.24 176.62 1pwj h ILE 38 N 0.00 1.04 0.00 0.35 1.08 -1.86 0.12 117.51 118.24 1pwj h ILE 38 Ca 0.13 -0.11 -0.01 0.00 -0.39 0.00 0.00 64.86 64.48 1pwj h ILE 38 Cb 0.74 0.98 -0.00 0.00 -3.07 0.00 0.00 36.82 35.47 1pwj h ILE 38 CO -0.00 0.04 -0.07 0.00 -0.69 0.00 0.00 178.15 177.43 1pwj h ALA 39 N 1.00 1.15 0.23 1.87 0.00 -1.10 -1.74 119.26 120.66 1pwj h ALA 39 Ca 0.03 -0.06 -0.33 0.00 0.00 0.00 0.00 54.91 54.54 1pwj h ALA 39 Cb 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 17.79 17.83 1pwj h ALA 39 CO -0.01 0.08 -1.52 0.00 0.00 0.00 0.00 179.25 177.81 1pwj h ALA 40 N 1.93 -0.06 0.00 0.00 0.00 -1.15 -2.30 119.26 117.68 1pwj h ALA 40 Ca -0.00 -0.94 -0.07 0.00 0.00 0.00 0.00 54.91 53.90 1pwj h ALA 40 Cb 0.31 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 1pwj h ALA 40 CO 0.01 0.77 -0.35 -0.92 0.00 0.00 0.00 179.25 178.76 1pwj h TYR 41 N 0.09 0.00 0.00 0.00 5.03 -0.43 0.68 116.97 122.34 1pwj h TYR 41 Ca -0.28 0.00 -0.00 0.00 2.58 0.00 0.00 58.73 61.03 1pwj h TYR 41 Cb 2.11 0.00 0.00 0.00 1.55 0.00 0.00 36.73 40.39 1pwj h TYR 41 CO 0.13 0.35 -0.01 0.82 -1.32 0.00 0.00 178.16 178.13 1pwj h ILE 42 N 0.00 1.69 -0.42 1.81 2.04 -1.39 -2.55 117.51 118.68 1pwj h ILE 42 Ca -0.00 -2.04 -0.07 0.00 1.00 0.00 0.00 64.86 63.74 1pwj h ILE 42 Cb 0.69 3.08 -0.02 0.00 -0.74 0.00 0.00 36.82 39.83 1pwj h ILE 42 CO 0.05 0.53 -0.04 0.07 0.00 0.00 0.00 178.15 178.75 1pwj h LYS 43 N -0.86 0.70 0.19 2.37 2.10 -1.34 -2.40 116.57 117.34 1pwj h LYS 43 Ca -0.00 -0.19 0.01 0.00 -2.00 0.00 0.00 60.65 58.47 1pwj h LYS 43 Cb 0.88 -0.08 -0.03 0.00 -0.90 0.00 0.00 32.23 32.10 1pwj h LYS 43 CO 0.00 0.75 -0.31 -0.22 -2.00 0.00 0.00 179.45 177.67 1pwj h LYS 44 N 0.65 -0.56 0.21 0.07 1.63 0.34 0.84 116.57 119.75 1pwj h LYS 44 Ca 0.13 0.04 0.01 0.00 -0.85 0.00 0.00 60.65 59.97 1pwj h LYS 44 Cb 0.47 0.13 -0.03 0.00 -0.60 0.00 0.00 32.23 32.20 1pwj h LYS 44 CO 0.02 -0.37 -0.28 0.93 -3.45 0.00 0.00 179.45 176.30 1pwj h GLU 45 N -0.58 -0.53 0.00 1.90 4.39 -1.30 -0.76 114.58 117.71 1pwj h GLU 45 Ca 0.01 0.04 -0.00 0.00 0.34 0.00 0.00 59.36 59.75 1pwj h GLU 45 Cb 0.58 0.12 -0.00 0.00 -0.10 0.00 0.00 28.75 29.35 1pwj h GLU 45 CO -0.14 -0.35 -0.00 0.74 -1.16 0.00 0.00 179.01 178.10 1pwj h PHE 46 N -0.55 0.00 0.18 4.33 -1.00 -1.25 -0.07 116.94 118.58 1pwj h PHE 46 Ca 0.01 0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.78 1pwj h PHE 46 Cb 0.53 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.09 1pwj h PHE 46 CO -0.21 0.00 -0.09 0.22 -1.61 0.00 0.00 178.31 176.63 1pwj h ASP 47 N 0.00 -0.20 -0.21 2.17 1.82 0.21 -1.47 116.42 118.74 1pwj h ASP 47 Ca -0.00 -0.26 0.00 0.00 -0.39 0.00 0.00 57.03 56.38 1pwj h ASP 47 Cb 0.18 0.05 0.00 0.00 0.68 0.00 0.00 39.33 40.24 1pwj h ASP 47 CO 0.00 0.35 0.00 0.29 -1.61 0.00 0.00 179.24 178.27 1pwj n LYS 48 N -4.92 1.57 -0.03 0.28 5.02 -0.54 -0.45 118.16 119.09 1pwj n LYS 48 Ca -0.06 -0.88 -0.03 0.00 -2.02 0.00 0.00 58.31 55.32 1pwj n LYS 48 Cb 0.23 -1.27 -0.05 0.00 -0.02 0.00 0.00 35.03 33.93 1pwj n LYS 48 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 1pwj n LYS 49 N 0.17 3.04 0.00 1.97 4.81 -0.05 -4.74 118.16 123.35 1pwj n LYS 49 Ca 0.11 -0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.55 1pwj n LYS 49 Cb 0.23 -1.15 0.00 0.00 0.02 0.00 0.00 35.03 34.14 1pwj n LYS 49 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 1pwj n TYR 50 N -2.21 0.00 -1.49 5.64 4.01 -0.56 -5.03 117.16 117.53 1pwj n TYR 50 Ca -0.09 -0.16 0.01 0.00 -0.16 0.00 0.00 57.90 57.50 1pwj n TYR 50 Cb 0.68 -0.02 -0.01 0.00 -0.31 0.00 0.00 39.34 39.69 1pwj n TYR 50 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 1pwj n ASN 51 N -0.16 -8.02 -4.11 7.72 4.13 0.41 -4.91 115.26 110.32 1pwj n ASN 51 Ca 0.00 1.77 -0.29 0.00 1.68 0.00 0.00 54.58 57.74 1pwj n ASN 51 Cb 0.29 -4.79 0.24 0.00 -1.54 0.00 0.00 39.78 33.98 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.65 0.28 0.00 0.00 177.26 174.89 1pwj n PRO 52 N -2.67 -2.79 -4.72 3.52 -0.02 -1.25 -4.79 135.00 122.28 1pwj n PRO 52 Ca -0.01 -0.80 -0.31 0.00 -2.02 0.00 0.00 63.50 60.36 1pwj n PRO 52 Cb 0.47 -1.93 -0.17 0.00 -0.02 0.00 0.00 33.50 31.86 1pwj n PRO 52 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1pwj s THR 53 N -2.26 1.85 0.41 3.45 -1.32 -1.26 -4.95 115.64 111.55 1pwj s THR 53 Ca 0.62 -0.86 0.05 0.00 -1.21 0.00 0.00 61.69 60.29 1pwj s THR 53 Cb -0.18 -1.64 -0.06 0.00 -1.51 0.00 0.00 72.50 69.11 1pwj s THR 53 CO 0.61 0.51 0.03 0.26 -2.21 0.00 0.00 174.62 173.82 1pwj s TRP 54 N 0.76 2.23 -0.45 9.09 0.52 -1.26 -2.55 118.94 127.27 1pwj s TRP 54 Ca -0.10 -0.82 0.05 0.00 0.02 0.00 0.00 56.10 55.25 1pwj s TRP 54 Cb -0.16 -1.61 0.18 0.00 -1.15 0.00 0.00 33.47 30.73 1pwj s TRP 54 CO 0.01 0.27 0.51 -1.01 0.02 0.00 0.00 176.95 176.75 1pwj s HIS 55 N -2.90 -0.28 0.25 -1.98 3.76 -1.24 -4.98 115.29 107.94 1pwj s HIS 55 Ca 0.29 -1.35 -0.30 0.00 -0.15 0.00 0.00 55.06 53.55 1pwj s HIS 55 Cb 0.08 -0.31 -0.09 0.00 1.11 0.00 0.00 32.58 33.36 1pwj s HIS 55 CO 0.14 -1.04 1.16 0.00 -0.85 0.00 0.00 174.74 174.15 1pwj s ILE 57 N -0.80 3.97 -0.54 0.00 -1.09 0.25 -4.88 121.20 118.10 1pwj s ILE 57 Ca 0.48 -0.83 0.06 0.00 -2.23 0.00 0.00 60.65 58.12 1pwj s ILE 57 Cb -0.33 -2.82 0.22 0.00 -1.58 0.00 0.00 42.46 37.95 1pwj s ILE 57 CO 0.41 0.26 0.55 0.52 -1.23 0.00 0.00 174.94 175.45 1pwj n VAL 58 N 1.03 0.66 0.00 2.92 0.31 -1.26 -1.94 118.33 120.05 1pwj n VAL 58 Ca -0.13 -4.46 0.00 0.00 -0.01 0.00 0.00 64.34 59.74 1pwj n VAL 58 Cb 0.52 -1.99 0.00 0.00 -0.91 0.00 0.00 33.84 31.46 1pwj n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pwj n GLY 59 N 1.65 -1.71 0.39 2.92 0.00 -0.81 -4.95 105.19 102.67 1pwj n GLY 59 Ca 0.25 0.81 0.00 0.00 0.00 0.00 0.00 46.02 47.08 1pwj n GLY 59 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1pwj n ARG 60 N 0.00 0.00 -0.47 1.61 3.00 -1.25 -0.10 116.66 119.45 1pwj n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 1pwj n ARG 60 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 1pwj n ARG 60 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.63 177.90 1pwj n ASN 61 N -1.44 0.00 0.19 6.15 2.04 -1.26 -4.83 115.26 116.11 1pwj n ASN 61 Ca 0.00 -1.16 0.12 0.00 -0.44 0.00 0.00 54.58 53.09 1pwj n ASN 61 Cb 0.00 -0.03 0.63 0.00 -2.53 0.00 0.00 39.78 37.85 1pwj n ASN 61 CO 0.00 0.00 0.00 2.19 -0.44 0.00 0.00 177.26 179.01 1pwj h PHE 62 N 0.00 0.00 -1.54 -2.53 -5.15 -1.98 -2.85 116.94 102.89 1pwj h PHE 62 Ca 0.00 0.00 -0.46 0.00 -0.20 0.00 0.00 57.97 57.31 1pwj h PHE 62 Cb 1.07 0.00 -0.41 0.00 0.22 0.00 0.00 35.95 36.83 1pwj h PHE 62 CO -0.21 0.00 -1.06 0.41 -2.00 0.00 0.00 178.31 175.45 1pwj n GLY 63 N -1.27 3.33 0.00 6.09 0.00 -1.26 -5.02 105.19 107.06 1pwj n GLY 63 Ca -0.02 -1.82 0.00 0.00 0.00 0.00 0.00 46.02 44.19 1pwj n GLY 63 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1pwj n SER 64 N -0.04 0.00 -4.05 1.61 2.88 -1.08 -4.77 113.62 108.17 1pwj n SER 64 Ca 0.21 0.00 -0.33 0.00 -1.33 0.00 0.00 58.87 57.42 1pwj n SER 64 Cb 0.70 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 64.10 1pwj n SER 64 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pwj n TYR 65 N 0.00 -1.44 -0.32 0.66 4.11 -1.26 -4.79 117.16 114.13 1pwj n TYR 65 Ca 0.00 0.56 -0.01 0.00 -0.00 0.00 0.00 57.90 58.45 1pwj n TYR 65 Cb 0.00 -1.95 0.16 0.00 -0.00 0.00 0.00 39.34 37.55 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 176.86 177.14 1pwj h VAL 66 N -0.81 1.24 0.00 -3.48 2.07 -1.99 -1.57 116.25 111.70 1pwj h VAL 66 Ca -0.48 -0.43 -0.09 0.00 0.82 0.00 0.00 66.70 66.52 1pwj h VAL 66 Cb 1.31 -0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.97 1pwj h VAL 66 CO 0.70 0.23 -0.41 0.74 0.02 0.00 0.00 177.57 178.85 1pwj h THR 67 N 1.23 1.21 -0.62 2.57 2.02 -1.86 -2.68 112.91 114.78 1pwj h THR 67 Ca 0.33 -1.44 0.18 0.00 0.77 0.00 0.00 66.41 66.25 1pwj h THR 67 Cb -0.14 1.79 -0.02 0.00 -1.74 0.00 0.00 68.15 68.04 1pwj h THR 67 CO -0.07 0.40 0.65 -0.74 0.37 0.00 0.00 175.52 176.13 1pwj h HIS 68 N 0.00 0.00 0.00 3.16 6.17 -1.64 -2.94 115.15 119.90 1pwj h HIS 68 Ca -0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 1pwj h HIS 68 Cb 0.76 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.69 1pwj h HIS 68 CO 0.00 0.00 0.00 0.39 0.71 0.00 0.00 177.93 179.03 1pwj n GLU 69 N -3.66 0.00 0.00 5.26 4.71 -1.01 -5.00 120.64 120.94 1pwj n GLU 69 Ca 0.13 0.12 0.00 0.00 -0.01 0.00 0.00 57.16 57.40 1pwj n GLU 69 Cb 0.87 -0.59 0.00 0.00 -1.01 0.00 0.00 31.44 30.72 1pwj n GLU 69 CO 0.00 0.00 0.00 -2.37 0.09 0.00 0.00 177.13 174.85 1pwj n THR 70 N -1.00 0.00 -1.82 2.62 5.66 -1.11 -3.94 114.28 114.69 1pwj n THR 70 Ca 0.00 0.00 -0.05 0.00 -3.05 0.00 0.00 64.05 60.95 1pwj n THR 70 Cb 0.00 0.00 -0.05 0.00 -1.55 0.00 0.00 70.33 68.73 1pwj n THR 70 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1pwj n LYS 71 N -0.23 0.00 -3.67 1.09 3.00 -1.26 -4.78 118.16 112.31 1pwj n LYS 71 Ca 0.00 -0.65 -0.28 0.00 -0.00 0.00 0.00 58.31 57.39 1pwj n LYS 71 Cb 0.00 0.50 -0.11 0.00 0.00 0.00 0.00 35.03 35.41 1pwj n LYS 71 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.40 176.39 1pwj s HIS 72 N 0.00 2.37 0.54 5.64 3.76 -1.24 -5.07 115.29 121.29 1pwj s HIS 72 Ca 0.00 -2.82 0.04 0.00 -0.15 0.00 0.00 55.06 52.13 1pwj s HIS 72 Cb 0.00 -1.88 0.03 0.00 1.11 0.00 0.00 32.58 31.84 1pwj s HIS 72 CO 0.00 -0.69 0.29 -0.59 -0.85 0.00 0.00 174.74 172.91 1pwj s PHE 73 N -0.63 1.63 -0.30 1.40 -0.12 -1.26 0.11 117.98 118.81 1pwj s PHE 73 Ca 0.27 -0.89 -0.04 0.00 -0.05 0.00 0.00 56.93 56.22 1pwj s PHE 73 Cb -0.03 -1.82 0.18 0.00 -0.63 0.00 0.00 43.02 40.72 1pwj s PHE 73 CO -0.16 -0.30 0.68 -1.50 -0.05 0.00 0.00 175.22 173.89 1pwj s ILE 74 N -2.82 -0.89 0.08 -4.49 2.07 0.17 -3.52 121.20 111.81 1pwj s ILE 74 Ca 0.25 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 59.50 1pwj s ILE 74 Cb -0.01 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.54 1pwj s ILE 74 CO 0.15 0.00 0.21 -0.31 -1.91 0.00 0.00 174.94 173.08 1pwj s TYR 75 N 2.87 3.48 -0.30 3.50 1.51 -0.94 -1.78 117.35 125.69 1pwj s TYR 75 Ca 0.14 0.20 -0.12 0.00 -1.01 0.00 0.00 57.07 56.29 1pwj s TYR 75 Cb -0.14 -1.72 0.17 0.00 -0.11 0.00 0.00 41.96 40.15 1pwj s TYR 75 CO -0.19 0.57 0.91 -0.59 -1.11 0.00 0.00 175.55 175.14 1pwj s PHE 76 N -1.55 -0.85 0.18 2.71 -0.71 -0.87 -4.30 117.98 112.59 1pwj s PHE 76 Ca 0.34 1.25 -0.24 0.00 -1.04 0.00 0.00 56.93 57.25 1pwj s PHE 76 Cb -0.12 0.43 -0.08 0.00 -1.21 0.00 0.00 43.02 42.03 1pwj s PHE 76 CO 0.27 -0.44 0.75 -0.47 -1.34 0.00 0.00 175.22 174.00 1pwj s TYR 77 N 2.67 3.84 -0.01 3.49 6.14 0.96 -2.04 117.35 132.39 1pwj s TYR 77 Ca 0.01 1.56 0.00 0.00 0.64 0.00 0.00 57.07 59.28 1pwj s TYR 77 Cb -0.09 -2.72 0.01 0.00 0.42 0.00 0.00 41.96 39.58 1pwj s TYR 77 CO -0.17 0.47 0.00 -0.51 0.64 0.00 0.00 175.55 175.98 1pwj s LEU 78 N -1.36 1.63 0.00 6.97 1.43 -0.62 -1.37 118.68 125.37 1pwj s LEU 78 Ca 0.37 -0.01 0.00 0.00 -1.03 0.00 0.00 54.13 53.46 1pwj s LEU 78 Cb -0.21 -0.09 0.00 0.00 0.03 0.00 0.00 46.19 45.91 1pwj s LEU 78 CO 0.24 -0.04 0.00 0.61 0.23 0.00 0.00 176.35 177.39 1pwj n GLY 79 N 3.52 0.32 0.59 -3.19 0.00 -1.26 -0.44 105.19 104.72 1pwj n GLY 79 Ca -0.19 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.39 1pwj n GLY 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pwj n GLN 80 N 0.00 0.00 -3.77 1.61 -0.00 -1.26 -4.98 117.38 108.99 1pwj n GLN 80 Ca 0.00 -1.10 -0.15 0.00 -0.00 0.00 0.00 57.00 55.76 1pwj n GLN 80 Cb 0.00 -0.46 -0.16 0.00 -0.00 0.00 0.00 30.24 29.62 1pwj n GLN 80 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 1pwj s VAL 81 N -0.01 -0.06 -0.11 -0.39 1.01 0.41 -5.06 120.40 116.19 1pwj s VAL 81 Ca 0.03 0.22 -0.21 0.00 0.00 0.00 0.00 61.98 62.02 1pwj s VAL 81 Cb 0.04 -0.09 -0.04 0.00 0.00 0.00 0.00 36.38 36.29 1pwj s VAL 81 CO -0.02 0.09 0.60 0.00 0.00 0.00 0.00 175.10 175.78 1pwj s ALA 82 N 1.09 3.43 -0.13 5.51 0.00 0.86 -1.58 121.76 130.94 1pwj s ALA 82 Ca -0.09 -0.07 -0.05 0.00 0.00 0.00 0.00 51.96 51.74 1pwj s ALA 82 Cb -0.13 -2.85 -0.04 0.00 0.00 0.00 0.00 23.12 20.11 1pwj s ALA 82 CO -0.03 -0.17 0.06 0.42 0.00 0.00 0.00 175.76 176.04 1pwj s ILE 83 N 0.98 4.77 -0.27 0.00 1.01 -0.87 -1.93 121.20 124.89 1pwj s ILE 83 Ca 0.31 -0.06 0.02 0.00 0.00 0.00 0.00 60.65 60.93 1pwj s ILE 83 Cb -0.16 -3.08 0.07 0.00 0.01 0.00 0.00 42.46 39.30 1pwj s ILE 83 CO 0.13 0.55 -0.05 -0.76 0.00 0.00 0.00 174.94 174.82 1pwj s LEU 84 N -0.41 3.37 -0.23 2.97 1.02 -0.82 -2.05 118.68 122.54 1pwj s LEU 84 Ca 0.09 -1.50 -0.05 0.00 0.02 0.00 0.00 54.13 52.70 1pwj s LEU 84 Cb -0.12 -1.41 -0.02 0.00 0.02 0.00 0.00 46.19 44.66 1pwj s LEU 84 CO 0.02 -0.25 -0.01 -0.22 0.02 0.00 0.00 176.35 175.91 1pwj s LEU 85 N 1.18 3.08 0.34 1.79 2.96 -0.73 0.84 118.68 128.13 1pwj s LEU 85 Ca -0.03 -0.32 0.08 0.00 -0.22 0.00 0.00 54.13 53.64 1pwj s LEU 85 Cb -0.19 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.66 1pwj s LEU 85 CO -0.07 -0.02 0.16 -0.36 -1.32 0.00 0.00 176.35 174.74 1pwj s PHE 86 N 1.48 2.73 -0.09 5.38 0.08 -1.25 0.46 117.98 126.76 1pwj s PHE 86 Ca 0.06 -0.38 -0.02 0.00 0.12 0.00 0.00 56.93 56.71 1pwj s PHE 86 Cb -0.14 -1.66 0.04 0.00 -0.57 0.00 0.00 43.02 40.68 1pwj s PHE 86 CO -0.01 0.32 0.02 0.21 -0.10 0.00 0.00 175.22 175.67 1pwj s LYS 87 N -3.86 0.46 0.12 0.44 2.36 0.30 -3.66 119.74 115.90 1pwj s LYS 87 Ca 0.38 0.06 -0.01 0.00 -2.55 0.00 0.00 55.97 53.85 1pwj s LYS 87 Cb -0.03 -1.14 -0.04 0.00 -1.05 0.00 0.00 37.83 35.57 1pwj s LYS 87 CO 0.23 -0.39 0.30 0.45 1.55 0.00 0.00 175.35 177.49 1pwj s SER 88 N 2.00 6.39 0.00 1.43 0.15 -1.06 -3.72 113.70 118.89 1pwj s SER 88 Ca 0.04 0.35 0.00 0.00 0.70 0.00 0.00 55.95 57.03 1pwj s SER 88 Cb -0.13 -1.99 0.00 0.00 -1.71 0.00 0.00 66.02 62.19 1pwj s SER 88 CO -0.06 0.08 0.00 0.61 1.20 0.00 0.00 173.24 175.07