#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pwj n SER 2 N 0.00 -0.55 -2.72 3.17 3.41 -1.26 -5.13 113.62 110.54 1pwj n SER 2 Ca 0.00 -1.03 -0.02 0.00 -0.26 0.00 0.00 58.87 57.55 1pwj n SER 2 Cb 0.00 0.84 0.02 0.00 -0.26 0.00 0.00 64.21 64.81 1pwj n SER 2 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1pwj s ASP 3 N -2.55 -0.48 0.35 4.04 2.15 -1.26 -5.17 116.67 113.75 1pwj s ASP 3 Ca 0.17 -0.49 -0.06 0.00 0.43 0.00 0.00 52.55 52.60 1pwj s ASP 3 Cb -0.00 0.63 0.02 0.00 -0.30 0.00 0.00 42.92 43.27 1pwj s ASP 3 CO -0.01 -0.03 0.56 0.54 -0.17 0.00 0.00 175.17 176.06 1pwj n ARG 4 N 2.92 0.81 -1.16 4.34 1.74 -1.26 -5.04 116.66 119.01 1pwj n ARG 4 Ca 0.11 -2.51 -0.25 0.00 -0.77 0.00 0.00 57.85 54.43 1pwj n ARG 4 Cb 0.63 2.61 0.13 0.00 -1.02 0.00 0.00 32.46 34.82 1pwj n ARG 4 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1pwj n LYS 5 N -0.54 2.25 -2.99 5.56 4.01 -1.26 -4.25 118.16 120.95 1pwj n LYS 5 Ca -0.02 -2.80 0.03 0.00 -0.51 0.00 0.00 58.31 55.01 1pwj n LYS 5 Cb 0.57 -2.10 0.00 0.00 -0.51 0.00 0.00 35.03 32.99 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pwj s ALA 6 N -3.13 -3.82 -0.25 7.82 0.00 -1.24 -4.53 121.76 116.61 1pwj s ALA 6 Ca 0.54 1.12 -0.02 0.00 0.00 0.00 0.00 51.96 53.59 1pwj s ALA 6 Cb 0.44 -2.88 0.08 0.00 0.00 0.00 0.00 23.12 20.76 1pwj s ALA 6 CO 0.07 -2.27 0.07 0.08 0.00 0.00 0.00 175.76 173.70 1pwj s VAL 7 N 2.33 0.60 -0.38 0.00 1.01 -0.41 -4.98 120.40 118.58 1pwj s VAL 7 Ca 0.18 -0.90 -0.27 0.00 0.00 0.00 0.00 61.98 61.00 1pwj s VAL 7 Cb -0.01 -1.27 0.02 0.00 0.00 0.00 0.00 36.38 35.12 1pwj s VAL 7 CO -0.17 -0.43 0.99 -0.63 0.00 0.00 0.00 175.10 174.86 1pwj s ILE 8 N 1.79 4.50 0.10 2.22 1.01 -1.26 -0.11 121.20 129.45 1pwj s ILE 8 Ca 0.04 1.30 -0.02 0.00 0.00 0.00 0.00 60.65 61.96 1pwj s ILE 8 Cb -0.17 -4.40 -0.24 0.00 0.01 0.00 0.00 42.46 37.66 1pwj s ILE 8 CO -0.17 -0.61 1.21 0.11 0.00 0.00 0.00 174.94 175.48 1pwj h LYS 9 N 8.53 0.26 -0.54 2.79 1.79 -1.95 -3.46 116.57 124.00 1pwj h LYS 9 Ca -0.23 -0.38 0.20 0.00 -2.18 0.00 0.00 60.65 58.06 1pwj h LYS 9 Cb 1.07 0.13 -0.21 0.00 -1.58 0.00 0.00 32.23 31.64 1pwj h LYS 9 CO 1.02 1.14 0.04 1.21 -1.08 0.00 0.00 179.45 181.78 1pwj s ASN 10 N -7.07 -0.69 -0.03 0.86 2.47 -1.26 -5.07 114.94 104.15 1pwj s ASN 10 Ca -0.04 0.47 0.05 0.00 0.42 0.00 0.00 52.86 53.77 1pwj s ASN 10 Cb 0.08 1.60 -0.01 0.00 -1.45 0.00 0.00 41.25 41.47 1pwj s ASN 10 CO 0.87 -0.13 -0.19 0.00 -3.72 0.00 0.00 177.10 173.93 1pwj s ALA 11 N 2.89 1.60 0.00 1.71 0.00 -1.26 -1.32 121.76 125.38 1pwj s ALA 11 Ca 0.04 -0.77 0.00 0.00 0.00 0.00 0.00 51.96 51.23 1pwj s ALA 11 Cb -0.11 -0.47 0.00 0.00 0.00 0.00 0.00 23.12 22.54 1pwj s ALA 11 CO -0.14 0.33 0.10 -3.47 0.00 0.00 0.00 175.76 172.58 1pwj n ASP 12 N 2.90 0.00 -3.44 0.00 2.03 -1.24 -4.93 116.55 111.88 1pwj n ASP 12 Ca -0.17 -1.00 -0.39 0.00 0.52 0.00 0.00 54.79 53.75 1pwj n ASP 12 Cb 0.53 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.93 1pwj n ASP 12 CO 0.00 0.00 0.00 0.80 -1.92 0.00 0.00 177.20 176.08 1pwj n MET 13 N 0.00 4.68 -2.03 -0.67 1.56 -0.55 -4.83 117.12 115.28 1pwj n MET 13 Ca 0.00 -3.82 0.00 0.00 -0.27 0.00 0.00 57.70 53.61 1pwj n MET 13 Cb 0.30 -2.52 0.00 0.00 2.15 0.00 0.00 33.22 33.15 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 0.92 -8.05 -0.41 6.12 2.88 -1.26 -3.94 113.62 109.89 1pwj n SER 14 Ca 0.56 1.44 0.33 0.00 -1.33 0.00 0.00 58.87 59.86 1pwj n SER 14 Cb 0.27 -4.39 0.54 0.00 -0.75 0.00 0.00 64.21 59.89 1pwj n SER 14 CO 0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 175.04 171.97 1pwj n GLU 15 N 1.49 -0.02 -0.34 -1.46 0.00 -1.26 0.14 120.64 119.19 1pwj n GLU 15 Ca 0.00 0.92 0.15 0.00 0.00 0.00 0.00 57.16 58.23 1pwj n GLU 15 Cb 0.00 -1.89 0.36 0.00 0.00 0.00 0.00 31.44 29.91 1pwj n GLU 15 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.13 176.69 1pwj h ASP 16 N 0.00 0.71 0.64 -1.84 5.19 -2.00 0.47 116.42 119.60 1pwj h ASP 16 Ca 0.68 0.09 -0.05 0.00 -0.62 0.00 0.00 57.03 57.14 1pwj h ASP 16 Cb 2.35 -0.03 -0.01 0.00 0.18 0.00 0.00 39.33 41.82 1pwj h ASP 16 CO -0.27 0.24 -0.23 0.24 -3.12 0.00 0.00 179.24 176.10 1pwj h MET 17 N 0.69 0.00 -0.33 3.56 2.86 0.11 0.62 114.93 122.43 1pwj h MET 17 Ca 0.58 0.00 -0.10 0.00 -2.06 0.00 0.00 59.70 58.12 1pwj h MET 17 Cb 1.00 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.65 1pwj h MET 17 CO -0.36 0.23 -0.18 1.96 1.06 0.00 0.00 176.91 179.62 1pwj h GLN 18 N 0.00 0.71 0.04 1.72 7.50 -0.16 0.62 115.11 125.55 1pwj h GLN 18 Ca -0.00 -0.32 -0.23 0.00 0.50 0.00 0.00 58.65 58.60 1pwj h GLN 18 Cb 0.62 -0.02 -0.02 0.00 0.05 0.00 0.00 27.48 28.12 1pwj h GLN 18 CO 0.03 0.92 -1.04 1.96 -1.50 0.00 0.00 178.83 179.20 1pwj h GLN 19 N 0.48 0.12 0.00 1.46 4.20 -1.00 -2.39 115.11 117.98 1pwj h GLN 19 Ca 0.07 -0.19 -0.00 0.00 0.06 0.00 0.00 58.65 58.59 1pwj h GLN 19 Cb 0.72 0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.57 1pwj h GLN 19 CO 0.05 1.05 -0.00 -0.44 -0.67 0.00 0.00 178.83 178.82 1pwj h ASP 20 N 0.04 -0.00 -0.12 1.46 3.32 0.32 -1.87 116.42 119.57 1pwj h ASP 20 Ca -0.06 -0.84 -0.00 0.00 0.02 0.00 0.00 57.03 56.16 1pwj h ASP 20 Cb 1.76 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 41.31 1pwj h ASP 20 CO 0.15 0.85 0.07 0.00 -1.72 0.00 0.00 179.24 178.59 1pwj h ALA 21 N 0.12 0.15 -0.73 3.45 0.00 0.13 0.39 119.26 122.77 1pwj h ALA 21 Ca -0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1pwj h ALA 21 Cb 0.84 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.55 1pwj h ALA 21 CO 0.00 -0.34 0.30 0.28 0.00 0.00 0.00 179.25 179.49 1pwj h VAL 22 N 0.13 1.25 -0.48 0.00 2.07 -1.55 0.91 116.25 118.58 1pwj h VAL 22 Ca 0.04 -0.77 -0.13 0.00 0.82 0.00 0.00 66.70 66.67 1pwj h VAL 22 Cb 0.02 0.39 -0.01 0.00 -1.52 0.00 0.00 31.29 30.17 1pwj h VAL 22 CO -0.01 0.31 -0.21 -0.78 0.02 0.00 0.00 177.57 176.90 1pwj h ASP 23 N 1.04 1.01 0.13 0.57 1.82 -1.04 0.95 116.42 120.90 1pwj h ASP 23 Ca 0.24 -0.38 -0.09 0.00 -0.39 0.00 0.00 57.03 56.41 1pwj h ASP 23 Cb 0.19 -0.28 -0.01 0.00 0.68 0.00 0.00 39.33 39.92 1pwj h ASP 23 CO -0.02 1.17 -0.32 0.00 -1.61 0.00 0.00 179.24 178.46 1pwj h ALA 25 N 1.42 0.72 0.13 0.00 0.00 -0.38 -0.79 119.26 120.35 1pwj h ALA 25 Ca 0.03 -0.46 -0.01 0.00 0.00 0.00 0.00 54.91 54.47 1pwj h ALA 25 Cb 0.70 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1pwj h ALA 25 CO 0.05 0.63 -0.06 1.15 0.00 0.00 0.00 179.25 181.02 1pwj h THR 26 N 0.00 0.76 0.00 0.00 2.02 0.19 -2.17 112.91 113.71 1pwj h THR 26 Ca -0.01 -1.23 -0.04 0.00 0.77 0.00 0.00 66.41 65.91 1pwj h THR 26 Cb 1.30 1.33 -0.01 0.00 -1.74 0.00 0.00 68.15 69.04 1pwj h THR 26 CO 0.07 0.22 -0.18 1.56 0.37 0.00 0.00 175.52 177.56 1pwj h GLN 27 N -0.93 0.00 -0.18 6.66 4.20 -0.53 -1.66 115.11 122.67 1pwj h GLN 27 Ca -0.02 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.65 1pwj h GLN 27 Cb 0.49 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.27 1pwj h GLN 27 CO 0.03 0.18 -0.05 0.00 -0.67 0.00 0.00 178.83 178.32 1pwj h ALA 28 N 1.82 0.25 0.00 3.87 0.00 -1.16 0.84 119.26 124.88 1pwj h ALA 28 Ca -0.00 -0.25 -0.07 0.00 0.00 0.00 0.00 54.91 54.58 1pwj h ALA 28 Cb 0.40 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1pwj h ALA 28 CO 0.02 0.03 -0.35 1.98 0.00 0.00 0.00 179.25 180.93 1pwj h MET 29 N 0.07 0.00 0.15 0.00 1.85 -1.03 0.76 114.93 116.72 1pwj h MET 29 Ca 0.05 0.00 -0.26 0.00 -0.61 0.00 0.00 59.70 58.87 1pwj h MET 29 Cb 0.50 0.00 0.01 0.00 0.43 0.00 0.00 31.60 32.54 1pwj h MET 29 CO 0.02 0.35 -1.26 0.93 -0.40 0.00 0.00 176.91 176.55 1pwj h GLU 30 N 0.00 0.31 0.00 0.39 5.08 -1.15 -3.33 114.58 115.88 1pwj h GLU 30 Ca -0.00 -0.53 -0.05 0.00 -1.00 0.00 0.00 59.36 57.78 1pwj h GLU 30 Cb 0.77 0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.22 1pwj h GLU 30 CO 0.05 1.25 -0.23 -0.22 -1.00 0.00 0.00 179.01 178.86 1pwj h LYS 31 N -0.24 0.00 -4.89 2.33 1.63 0.77 -3.45 116.57 112.72 1pwj h LYS 31 Ca -0.25 0.00 -0.33 0.00 -0.85 0.00 0.00 60.65 59.22 1pwj h LYS 31 Cb 1.80 0.00 -0.21 0.00 -0.60 0.00 0.00 32.23 33.22 1pwj h LYS 31 CO 0.13 0.23 -0.75 0.71 -3.45 0.00 0.00 179.45 176.31 1pwj s TYR 32 N -3.22 0.90 -0.25 1.91 2.02 0.26 -5.04 117.35 113.93 1pwj s TYR 32 Ca 0.04 -0.49 0.10 0.00 -0.37 0.00 0.00 57.07 56.36 1pwj s TYR 32 Cb 0.07 -0.52 0.46 0.00 -0.40 0.00 0.00 41.96 41.58 1pwj s TYR 32 CO 0.68 -0.03 1.35 -1.71 -1.57 0.00 0.00 175.55 174.27 1pwj n ASN 33 N 1.38 2.10 -4.53 2.29 5.15 -1.26 -4.06 115.26 116.32 1pwj n ASN 33 Ca -0.22 -3.84 -0.29 0.00 -0.60 0.00 0.00 54.58 49.63 1pwj n ASN 33 Cb 0.54 -0.58 -0.09 0.00 -0.53 0.00 0.00 39.78 39.12 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1pwj s ILE 34 N -3.24 1.12 -0.66 -1.44 1.01 -1.26 -5.05 121.20 111.68 1pwj s ILE 34 Ca 0.41 -2.00 0.14 0.00 0.00 0.00 0.00 60.65 59.21 1pwj s ILE 34 Cb 0.39 -2.39 0.46 0.00 0.01 0.00 0.00 42.46 40.93 1pwj s ILE 34 CO -0.04 0.00 1.38 -0.62 0.00 0.00 0.00 174.94 175.67 1pwj n GLU 35 N -1.07 3.05 0.00 2.79 1.02 -1.26 -4.38 120.64 120.79 1pwj n GLU 35 Ca -0.12 -2.50 -0.03 0.00 -0.02 0.00 0.00 57.16 54.48 1pwj n GLU 35 Cb 0.66 -1.60 -0.01 0.00 -0.02 0.00 0.00 31.44 30.47 1pwj n GLU 35 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1pwj n LYS 36 N 0.21 0.16 0.11 3.49 4.76 -1.26 -4.46 118.16 121.17 1pwj n LYS 36 Ca 0.18 0.06 0.20 0.00 -2.87 0.00 0.00 58.31 55.88 1pwj n LYS 36 Cb 0.69 -0.78 0.76 0.00 -1.84 0.00 0.00 35.03 33.85 1pwj n LYS 36 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 1pwj h ASP 37 N -0.30 0.00 0.81 4.39 5.19 -1.98 -1.36 116.42 123.17 1pwj h ASP 37 Ca -0.02 0.00 -0.04 0.00 -0.62 0.00 0.00 57.03 56.35 1pwj h ASP 37 Cb 0.40 0.00 0.01 0.00 0.18 0.00 0.00 39.33 39.92 1pwj h ASP 37 CO -0.01 0.00 -0.39 0.40 -3.12 0.00 0.00 179.24 176.12 1pwj h ILE 38 N 0.00 0.01 -0.19 0.35 1.08 -1.82 0.05 117.51 116.99 1pwj h ILE 38 Ca 0.18 -0.20 0.06 0.00 -0.39 0.00 0.00 64.86 64.50 1pwj h ILE 38 Cb 0.99 0.01 -0.01 0.00 -3.07 0.00 0.00 36.82 34.74 1pwj h ILE 38 CO -0.00 0.00 0.14 0.00 -0.69 0.00 0.00 178.15 177.60 1pwj h ALA 39 N -1.28 2.18 -0.19 1.87 0.00 -1.50 -1.69 119.26 118.63 1pwj h ALA 39 Ca -0.11 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.65 1pwj h ALA 39 Cb 0.84 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1pwj h ALA 39 CO 0.18 -0.24 -0.43 0.00 0.00 0.00 0.00 179.25 178.77 1pwj h ALA 40 N 1.90 0.31 0.00 0.00 0.00 -1.17 0.06 119.26 120.36 1pwj h ALA 40 Ca 0.09 -0.47 -0.06 0.00 0.00 0.00 0.00 54.91 54.48 1pwj h ALA 40 Cb 0.37 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1pwj h ALA 40 CO -0.00 0.43 -0.26 -0.92 0.00 0.00 0.00 179.25 178.50 1pwj h TYR 41 N 0.31 0.00 0.00 0.00 5.03 -0.12 0.91 116.97 123.11 1pwj h TYR 41 Ca 0.00 0.00 -0.00 0.00 2.58 0.00 0.00 58.73 61.31 1pwj h TYR 41 Cb 1.03 0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.31 1pwj h TYR 41 CO 0.09 0.26 -0.00 0.82 -1.32 0.00 0.00 178.16 178.01 1pwj h ILE 42 N 0.00 1.69 0.00 1.81 2.04 -1.25 -2.35 117.51 119.45 1pwj h ILE 42 Ca -0.00 -2.19 -0.09 0.00 1.00 0.00 0.00 64.86 63.58 1pwj h ILE 42 Cb 0.54 3.16 -0.01 0.00 -0.74 0.00 0.00 36.82 39.77 1pwj h ILE 42 CO 0.03 0.56 -0.44 0.07 0.00 0.00 0.00 178.15 178.38 1pwj h LYS 43 N -0.96 0.00 -0.06 2.37 2.10 -0.87 -2.32 116.57 116.84 1pwj h LYS 43 Ca -0.00 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.61 1pwj h LYS 43 Cb 0.92 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.25 1pwj h LYS 43 CO 0.00 0.44 -0.10 0.87 -2.00 0.00 0.00 179.45 178.65 1pwj h LYS 44 N 0.00 0.17 -0.70 0.07 1.57 0.78 0.32 116.57 118.78 1pwj h LYS 44 Ca -0.00 -0.11 -0.01 0.00 -1.87 0.00 0.00 60.65 58.66 1pwj h LYS 44 Cb 0.90 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 33.19 1pwj h LYS 44 CO 0.06 0.68 0.38 0.93 -0.57 0.00 0.00 179.45 180.93 1pwj h GLU 45 N -0.33 0.96 0.00 3.15 4.39 -1.38 0.31 114.58 121.69 1pwj h GLU 45 Ca 0.00 -0.11 0.00 0.00 0.34 0.00 0.00 59.36 59.60 1pwj h GLU 45 Cb 0.67 -0.19 0.00 0.00 -0.10 0.00 0.00 28.75 29.13 1pwj h GLU 45 CO 0.02 0.71 -0.32 0.74 -1.16 0.00 0.00 179.01 179.00 1pwj h PHE 46 N 0.97 0.00 0.10 4.33 -1.00 -1.41 -3.31 116.94 116.63 1pwj h PHE 46 Ca 0.25 0.00 -0.33 0.00 2.81 0.00 0.00 57.97 60.69 1pwj h PHE 46 Cb 0.03 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.57 1pwj h PHE 46 CO 0.01 0.00 -1.80 0.22 -1.61 0.00 0.00 178.31 175.13 1pwj h ASP 47 N 0.00 0.34 -0.50 2.17 1.82 0.36 -2.84 116.42 117.77 1pwj h ASP 47 Ca 0.00 -0.64 -0.25 0.00 -0.39 0.00 0.00 57.03 55.75 1pwj h ASP 47 Cb 0.98 -0.11 -0.15 0.00 0.68 0.00 0.00 39.33 40.73 1pwj h ASP 47 CO 0.00 1.56 0.31 0.29 -1.61 0.00 0.00 179.24 179.80 1pwj n LYS 48 N -3.39 1.75 0.00 0.28 4.01 0.10 -2.41 118.16 118.51 1pwj n LYS 48 Ca -0.24 -1.55 0.00 0.00 -0.51 0.00 0.00 58.31 56.01 1pwj n LYS 48 Cb 1.05 -1.63 0.00 0.00 -0.51 0.00 0.00 35.03 33.94 1pwj n LYS 48 CO 0.00 0.00 0.00 1.63 -1.11 0.00 0.00 177.40 177.92 1pwj n LYS 49 N -0.29 0.00 -0.17 1.97 5.02 -1.25 -4.89 118.16 118.56 1pwj n LYS 49 Ca 0.30 0.00 0.09 0.00 -2.02 0.00 0.00 58.31 56.68 1pwj n LYS 49 Cb 1.08 -0.20 0.18 0.00 -0.02 0.00 0.00 35.03 36.07 1pwj n LYS 49 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1pwj n TYR 50 N -1.94 0.44 -1.44 2.13 4.01 -1.07 -5.09 117.16 114.20 1pwj n TYR 50 Ca 0.00 -0.29 0.07 0.00 -0.16 0.00 0.00 57.90 57.52 1pwj n TYR 50 Cb 0.00 -0.01 -0.04 0.00 -0.31 0.00 0.00 39.34 38.99 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 1.11 -7.79 -3.87 7.72 5.03 -1.01 -4.90 115.26 111.55 1pwj n ASN 51 Ca 0.15 1.63 -0.27 0.00 0.87 0.00 0.00 54.58 56.97 1pwj n ASN 51 Cb 0.50 -4.75 0.20 0.00 -1.02 0.00 0.00 39.78 34.72 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.65 -1.83 0.00 0.00 177.26 172.78 1pwj n PRO 52 N -3.22 -2.66 -3.84 3.52 -0.02 -1.26 -4.71 135.00 122.81 1pwj n PRO 52 Ca -0.04 -0.78 -0.30 0.00 -2.02 0.00 0.00 63.50 60.37 1pwj n PRO 52 Cb 0.54 -1.73 -0.15 0.00 -0.02 0.00 0.00 33.50 32.14 1pwj n PRO 52 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1pwj s THR 53 N -2.18 1.55 0.34 3.45 2.01 -1.26 -5.01 115.64 114.54 1pwj s THR 53 Ca 0.54 -2.08 -0.04 0.00 0.31 0.00 0.00 61.69 60.42 1pwj s THR 53 Cb -0.12 -2.14 0.02 0.00 0.01 0.00 0.00 72.50 70.27 1pwj s THR 53 CO 0.54 -0.71 0.52 -2.67 -0.69 0.00 0.00 174.62 171.61 1pwj n TRP 54 N 4.27 -1.57 -4.04 4.92 4.27 -1.26 -4.34 117.44 119.69 1pwj n TRP 54 Ca 0.02 -2.12 0.04 0.00 -3.89 0.00 0.00 57.50 51.56 1pwj n TRP 54 Cb 0.40 0.59 0.01 0.00 -1.36 0.00 0.00 31.31 30.95 1pwj n TRP 54 CO 0.00 0.00 0.00 -2.39 -2.29 0.00 0.00 177.69 173.01 1pwj n HIS 55 N -0.54 -0.06 -4.34 -2.67 1.44 -1.21 -4.89 115.22 102.95 1pwj n HIS 55 Ca -0.01 -0.51 -0.27 0.00 -2.01 0.00 0.00 57.72 54.91 1pwj n HIS 55 Cb 0.55 0.22 -0.11 0.00 0.12 0.00 0.00 29.99 30.78 1pwj n HIS 55 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1pwj s ILE 57 N -1.56 5.11 -0.63 0.00 -1.09 0.17 -4.83 121.20 118.37 1pwj s ILE 57 Ca 0.22 0.28 0.06 0.00 -2.23 0.00 0.00 60.65 58.98 1pwj s ILE 57 Cb -0.09 -3.63 0.23 0.00 -1.58 0.00 0.00 42.46 37.39 1pwj s ILE 57 CO 0.12 0.15 0.68 0.55 -1.23 0.00 0.00 174.94 175.20 1pwj n VAL 58 N 0.46 1.90 0.00 2.92 3.14 -1.26 -1.99 118.33 123.49 1pwj n VAL 58 Ca -0.05 -5.02 0.00 0.00 -2.96 0.00 0.00 64.34 56.31 1pwj n VAL 58 Cb 0.52 -2.09 0.00 0.00 -1.06 0.00 0.00 33.84 31.21 1pwj n VAL 58 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1pwj n GLY 59 N 1.14 -2.39 0.00 7.55 0.00 -0.70 -4.94 105.19 105.84 1pwj n GLY 59 Ca 0.27 0.79 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 0.54 0.00 0.00 0.00 173.32 173.86 1pwj n ARG 60 N -0.73 0.00 -0.15 1.61 1.74 -1.20 -1.06 116.66 116.87 1pwj n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1pwj n ARG 60 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1pwj n ARG 60 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 1pwj n ASN 61 N -0.79 0.00 0.33 0.55 2.04 -1.26 -4.78 115.26 111.34 1pwj n ASN 61 Ca 0.00 -1.07 0.18 0.00 -0.44 0.00 0.00 54.58 53.26 1pwj n ASN 61 Cb 0.00 -0.01 0.97 0.00 -2.53 0.00 0.00 39.78 38.21 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 -1.29 -2.53 -5.15 -1.98 -2.53 116.94 103.46 1pwj h PHE 62 Ca 0.00 0.00 -0.49 0.00 -0.20 0.00 0.00 57.97 57.28 1pwj h PHE 62 Cb 1.03 0.00 -0.41 0.00 0.22 0.00 0.00 35.95 36.79 1pwj h PHE 62 CO -0.06 0.00 -0.94 0.41 -2.00 0.00 0.00 178.31 175.71 1pwj n GLY 63 N -1.18 3.96 0.00 6.09 0.00 -1.26 -4.98 105.19 107.81 1pwj n GLY 63 Ca -0.02 -2.09 0.00 0.00 0.00 0.00 0.00 46.02 43.90 1pwj n GLY 63 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1pwj n SER 64 N -0.29 0.00 -3.29 1.61 7.64 -0.96 -4.85 113.62 113.49 1pwj n SER 64 Ca 0.25 0.13 -0.15 0.00 1.01 0.00 0.00 58.87 60.11 1pwj n SER 64 Cb 0.73 0.00 0.06 0.00 -1.01 0.00 0.00 64.21 63.99 1pwj n SER 64 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1pwj n TYR 65 N -0.20 -2.46 0.17 1.43 4.01 -1.26 -4.89 117.16 113.96 1pwj n TYR 65 Ca 0.00 0.84 0.02 0.00 -0.16 0.00 0.00 57.90 58.60 1pwj n TYR 65 Cb 0.00 -4.02 0.02 0.00 -0.31 0.00 0.00 39.34 35.03 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 1pwj n VAL 66 N -3.16 0.00 -0.04 -0.72 0.31 -1.26 -4.64 118.33 108.82 1pwj n VAL 66 Ca -0.07 -0.50 -0.03 0.00 -0.01 0.00 0.00 64.34 63.74 1pwj n VAL 66 Cb 0.60 1.08 -0.07 0.00 -0.91 0.00 0.00 33.84 34.54 1pwj n VAL 66 CO 0.00 0.00 0.00 0.41 -1.32 0.00 0.00 176.83 175.92 1pwj n THR 67 N 0.17 0.49 -0.16 2.52 -1.04 -1.26 -3.65 114.28 111.34 1pwj n THR 67 Ca 0.02 -0.34 0.29 0.00 -2.04 0.00 0.00 64.05 61.98 1pwj n THR 67 Cb 0.10 -0.57 0.70 0.00 -1.82 0.00 0.00 70.33 68.74 1pwj n THR 67 CO 0.00 0.00 0.00 0.45 -0.64 0.00 0.00 175.07 174.88 1pwj h HIS 68 N 0.00 0.00 0.00 -1.42 -0.00 -1.98 -3.39 115.15 108.36 1pwj h HIS 68 Ca -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.18 1pwj h HIS 68 Cb 1.33 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.74 1pwj h HIS 68 CO 0.00 0.00 0.00 -0.85 -0.00 0.00 0.00 177.93 177.08 1pwj n GLU 69 N -3.86 0.00 0.00 2.45 0.28 -1.26 -5.01 120.64 113.24 1pwj n GLU 69 Ca 0.19 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.19 1pwj n GLU 69 Cb 1.08 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.95 1pwj n GLU 69 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 1pwj n THR 70 N 0.00 0.00 0.00 3.84 -1.04 -1.24 -1.08 114.28 114.76 1pwj n THR 70 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1pwj n THR 70 Cb 0.00 -0.43 0.00 0.00 -1.82 0.00 0.00 70.33 68.08 1pwj n THR 70 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 1pwj n LYS 71 N -0.45 0.00 -3.58 -2.82 4.76 -1.25 -4.65 118.16 110.17 1pwj n LYS 71 Ca 0.00 0.00 -0.28 0.00 -2.87 0.00 0.00 58.31 55.16 1pwj n LYS 71 Cb 0.00 -1.87 -0.11 0.00 -1.84 0.00 0.00 35.03 31.21 1pwj n LYS 71 CO 0.00 0.00 0.00 -1.01 -1.37 0.00 0.00 177.40 175.02 1pwj s HIS 72 N -2.19 1.92 0.39 2.13 3.76 -1.26 -4.91 115.29 115.12 1pwj s HIS 72 Ca 0.00 -2.62 0.02 0.00 -0.15 0.00 0.00 55.06 52.31 1pwj s HIS 72 Cb 0.00 -1.55 0.02 0.00 1.11 0.00 0.00 32.58 32.15 1pwj s HIS 72 CO 0.00 -0.74 0.13 1.97 -0.85 0.00 0.00 174.74 175.26 1pwj n PHE 73 N 2.69 0.11 -3.50 1.40 -1.74 -1.26 -0.62 117.46 114.54 1pwj n PHE 73 Ca 0.24 -1.78 -0.00 0.00 -0.56 0.00 0.00 57.45 55.35 1pwj n PHE 73 Cb 0.42 -0.28 -0.05 0.00 1.52 0.00 0.00 39.48 41.09 1pwj n PHE 73 CO 0.00 0.00 0.00 -1.50 -0.56 0.00 0.00 176.76 174.70 1pwj s ILE 74 N -2.19 -0.39 -0.13 1.97 2.07 -0.03 -1.48 121.20 121.02 1pwj s ILE 74 Ca 0.10 0.00 -0.07 0.00 -1.41 0.00 0.00 60.65 59.28 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 0.06 0.00 0.10 -0.31 -1.91 0.00 0.00 174.94 172.89 1pwj s TYR 75 N 2.14 3.45 -0.29 3.50 2.02 -0.44 -2.10 117.35 125.63 1pwj s TYR 75 Ca -0.05 0.38 -0.08 0.00 -0.37 0.00 0.00 57.07 56.95 1pwj s TYR 75 Cb -0.06 -1.96 0.14 0.00 -0.40 0.00 0.00 41.96 39.68 1pwj s TYR 75 CO -0.17 0.55 0.61 -0.59 -1.57 0.00 0.00 175.55 174.38 1pwj s PHE 76 N -0.62 -1.34 0.09 2.71 -0.71 -0.83 -3.65 117.98 113.62 1pwj s PHE 76 Ca 0.12 2.09 -0.25 0.00 -1.04 0.00 0.00 56.93 57.85 1pwj s PHE 76 Cb -0.12 0.69 -0.06 0.00 -1.21 0.00 0.00 43.02 42.32 1pwj s PHE 76 CO 0.02 -0.70 0.77 -0.47 -1.34 0.00 0.00 175.22 173.50 1pwj s TYR 77 N 2.85 3.81 -0.05 3.49 5.04 0.84 -1.55 117.35 131.78 1pwj s TYR 77 Ca 0.01 1.54 -0.01 0.00 -2.44 0.00 0.00 57.07 56.17 1pwj s TYR 77 Cb -0.13 -2.80 0.03 0.00 0.35 0.00 0.00 41.96 39.41 1pwj s TYR 77 CO -0.19 0.37 0.00 -0.51 -1.34 0.00 0.00 175.55 173.89 1pwj s LEU 78 N -0.50 0.76 0.00 6.97 1.43 -0.78 -1.28 118.68 125.28 1pwj s LEU 78 Ca 0.37 -0.05 0.00 0.00 -1.03 0.00 0.00 54.13 53.42 1pwj s LEU 78 Cb -0.22 -0.34 0.00 0.00 0.03 0.00 0.00 46.19 45.66 1pwj s LEU 78 CO 0.24 -0.16 0.00 0.61 0.23 0.00 0.00 176.35 177.27 1pwj n GLY 79 N 4.78 1.11 1.37 -3.19 0.00 -1.26 -0.81 105.19 107.17 1pwj n GLY 79 Ca -0.14 0.55 -0.03 0.00 0.00 0.00 0.00 46.02 46.40 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 1.88 -3.66 1.61 -0.00 -1.26 -5.00 117.38 110.95 1pwj n GLN 80 Ca 0.00 -3.34 -0.07 0.00 -0.00 0.00 0.00 57.00 53.59 1pwj n GLN 80 Cb 0.00 -1.52 -0.08 0.00 -0.00 0.00 0.00 30.24 28.64 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 -3.11 -0.42 -0.06 -0.39 1.01 0.01 -5.05 120.40 112.39 1pwj s VAL 81 Ca 0.40 0.07 -0.21 0.00 0.00 0.00 0.00 61.98 62.24 1pwj s VAL 81 Cb 0.38 -0.80 -0.04 0.00 0.00 0.00 0.00 36.38 35.92 1pwj s VAL 81 CO -0.05 0.03 0.61 0.00 0.00 0.00 0.00 175.10 175.69 1pwj s ALA 82 N 2.14 3.42 -0.08 5.51 0.00 -0.22 -1.86 121.76 130.67 1pwj s ALA 82 Ca -0.07 0.02 0.00 0.00 0.00 0.00 0.00 51.96 51.91 1pwj s ALA 82 Cb -0.09 -2.81 -0.03 0.00 0.00 0.00 0.00 23.12 20.19 1pwj s ALA 82 CO -0.16 0.01 -0.06 0.42 0.00 0.00 0.00 175.76 175.97 1pwj s ILE 83 N 0.43 3.77 -0.12 0.00 1.01 -0.60 -1.73 121.20 123.97 1pwj s ILE 83 Ca 0.32 -0.45 -0.02 0.00 0.00 0.00 0.00 60.65 60.51 1pwj s ILE 83 Cb -0.17 -2.56 0.04 0.00 0.01 0.00 0.00 42.46 39.78 1pwj s ILE 83 CO 0.16 0.59 0.02 -0.22 0.00 0.00 0.00 174.94 175.49 1pwj s LEU 84 N -0.67 0.76 -0.10 2.97 1.98 -0.84 -1.97 118.68 120.81 1pwj s LEU 84 Ca 0.10 -0.38 -0.11 0.00 -2.89 0.00 0.00 54.13 50.84 1pwj s LEU 84 Cb -0.11 -0.47 -0.05 0.00 0.66 0.00 0.00 46.19 46.22 1pwj s LEU 84 CO 0.02 -0.25 0.26 -0.22 -1.89 0.00 0.00 176.35 174.27 1pwj s LEU 85 N 1.95 4.37 -0.06 -0.68 2.96 -0.89 0.46 118.68 126.79 1pwj s LEU 85 Ca 0.03 0.62 -0.03 0.00 -0.22 0.00 0.00 54.13 54.53 1pwj s LEU 85 Cb -0.14 -2.31 0.04 0.00 0.50 0.00 0.00 46.19 44.28 1pwj s LEU 85 CO -0.06 0.29 0.12 0.72 -1.32 0.00 0.00 176.35 176.09 1pwj s PHE 86 N -0.57 -0.10 -1.37 5.38 -0.12 -0.38 -0.85 117.98 119.96 1pwj s PHE 86 Ca 0.18 0.45 -0.11 0.00 -0.05 0.00 0.00 56.93 57.39 1pwj s PHE 86 Cb -0.14 -0.26 0.10 0.00 -0.63 0.00 0.00 43.02 42.09 1pwj s PHE 86 CO 0.07 -0.21 2.09 1.17 -0.05 0.00 0.00 175.22 178.29 1pwj n LYS 87 N 4.91 3.32 -1.26 1.99 0.00 0.20 -3.35 118.16 123.98 1pwj n LYS 87 Ca -0.12 -3.07 -0.36 0.00 0.00 0.00 0.00 58.31 54.76 1pwj n LYS 87 Cb 0.50 -3.07 -0.02 0.00 0.00 0.00 0.00 35.03 32.44 1pwj n LYS 87 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1pwj n SER 88 N 4.75 5.91 0.00 3.14 2.88 -1.26 -4.04 113.62 125.01 1pwj n SER 88 Ca 0.47 -2.59 0.00 0.00 -1.33 0.00 0.00 58.87 55.42 1pwj n SER 88 Cb 0.37 -1.42 0.00 0.00 -0.75 0.00 0.00 64.21 62.41 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42