#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 -0.76 -2.73 7.83 2.88 -1.26 -5.12 113.62 114.45 1pwj n SER 2 Ca 0.00 -2.21 -0.07 0.00 -1.33 0.00 0.00 58.87 55.26 1pwj n SER 2 Cb 0.00 1.46 0.05 0.00 -0.75 0.00 0.00 64.21 64.97 1pwj n SER 2 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1pwj n ASP 3 N -1.90 -2.62 -0.10 -3.46 -0.08 -1.26 -5.00 116.55 102.13 1pwj n ASP 3 Ca 0.01 -2.86 -0.14 0.00 -1.51 0.00 0.00 54.79 50.30 1pwj n ASP 3 Cb 0.37 1.57 -0.11 0.00 2.34 0.00 0.00 41.12 45.28 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 1.85 0.69 -1.31 -0.67 1.74 -1.26 -4.52 116.66 113.18 1pwj n ARG 4 Ca 0.09 0.10 -0.24 0.00 -0.77 0.00 0.00 57.85 57.02 1pwj n ARG 4 Cb 0.64 -1.44 -0.02 0.00 -1.02 0.00 0.00 32.46 30.62 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 -3.03 2.24 -2.86 5.56 5.02 -1.26 -4.11 118.16 119.71 1pwj n LYS 5 Ca -0.36 -2.18 0.03 0.00 -2.02 0.00 0.00 58.31 53.78 1pwj n LYS 5 Cb 0.94 -2.00 0.00 0.00 -0.02 0.00 0.00 35.03 33.96 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1pwj s ALA 6 N -1.88 -4.55 0.06 7.82 0.00 -1.26 -4.42 121.76 117.53 1pwj s ALA 6 Ca 0.51 1.40 0.04 0.00 0.00 0.00 0.00 51.96 53.91 1pwj s ALA 6 Cb 0.35 -2.99 -0.03 0.00 0.00 0.00 0.00 23.12 20.45 1pwj s ALA 6 CO -0.15 -2.40 -0.13 0.08 0.00 0.00 0.00 175.76 173.16 1pwj s VAL 7 N 2.31 0.99 -0.10 0.00 1.01 -0.42 -4.98 120.40 119.22 1pwj s VAL 7 Ca 0.20 -1.20 -0.02 0.00 0.00 0.00 0.00 61.98 60.97 1pwj s VAL 7 Cb 0.02 -0.96 -0.03 0.00 0.00 0.00 0.00 36.38 35.41 1pwj s VAL 7 CO -0.18 -0.21 -0.02 -0.63 0.00 0.00 0.00 175.10 174.06 1pwj s ILE 8 N -1.21 4.12 -0.38 2.22 1.09 -1.26 0.40 121.20 126.17 1pwj s ILE 8 Ca -0.03 -0.31 0.04 0.00 -1.10 0.00 0.00 60.65 59.25 1pwj s ILE 8 Cb -0.10 -2.73 0.57 0.00 -1.06 0.00 0.00 42.46 39.15 1pwj s ILE 8 CO 0.02 0.58 1.77 0.29 -0.10 0.00 0.00 174.94 177.49 1pwj n LYS 9 N 2.43 2.19 -0.83 2.79 5.02 -1.03 -4.88 118.16 123.85 1pwj n LYS 9 Ca -0.18 -2.56 0.00 0.00 -2.02 0.00 0.00 58.31 53.55 1pwj n LYS 9 Cb 0.53 -2.01 0.00 0.00 -0.02 0.00 0.00 35.03 33.53 1pwj n LYS 9 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1pwj n ASN 10 N -0.81 -1.10 -4.99 4.39 4.05 -1.26 -4.90 115.26 110.64 1pwj n ASN 10 Ca 0.49 0.00 -0.19 0.00 0.45 0.00 0.00 54.58 55.33 1pwj n ASN 10 Cb 1.47 -0.55 0.00 0.00 1.23 0.00 0.00 39.78 41.93 1pwj n ASN 10 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 1pwj s ALA 11 N -0.22 4.19 0.00 5.20 0.00 -1.26 -4.50 121.76 125.17 1pwj s ALA 11 Ca 0.00 -1.42 0.02 0.00 0.00 0.00 0.00 51.96 50.56 1pwj s ALA 11 Cb 0.00 -1.75 0.04 0.00 0.00 0.00 0.00 23.12 21.41 1pwj s ALA 11 CO 0.00 -0.13 0.83 -3.47 0.00 0.00 0.00 175.76 172.99 1pwj n ASP 12 N -1.75 0.02 -2.23 0.00 -0.08 -1.12 -4.92 116.55 106.46 1pwj n ASP 12 Ca 0.01 -1.62 -0.27 0.00 -1.51 0.00 0.00 54.79 51.40 1pwj n ASP 12 Cb 0.58 -0.10 0.04 0.00 2.34 0.00 0.00 41.12 43.98 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 0.04 2.30 -1.74 -0.67 1.56 -0.68 -4.70 117.12 113.23 1pwj n MET 13 Ca -0.01 -2.49 0.00 0.00 -0.27 0.00 0.00 57.70 54.92 1pwj n MET 13 Cb 0.66 -2.00 0.00 0.00 2.15 0.00 0.00 33.22 34.04 1pwj n MET 13 CO 0.00 0.00 0.00 0.43 -0.73 0.00 0.00 175.97 175.67 1pwj n SER 14 N -0.13 -6.51 -0.37 6.12 7.64 -1.26 -3.80 113.62 115.30 1pwj n SER 14 Ca 0.47 1.07 0.30 0.00 1.01 0.00 0.00 58.87 61.72 1pwj n SER 14 Cb 0.57 -3.53 0.49 0.00 -1.01 0.00 0.00 64.21 60.73 1pwj n SER 14 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1pwj n GLU 15 N 1.11 -0.02 -0.20 1.43 4.71 -1.26 0.15 120.64 126.57 1pwj n GLU 15 Ca 0.00 0.84 -0.02 0.00 -0.01 0.00 0.00 57.16 57.97 1pwj n GLU 15 Cb 0.00 -1.71 0.09 0.00 -1.01 0.00 0.00 31.44 28.80 1pwj n GLU 15 CO 0.00 0.00 0.00 0.22 0.09 0.00 0.00 177.13 177.44 1pwj h ASP 16 N 0.00 0.37 0.89 1.62 1.82 -2.00 0.24 116.42 119.35 1pwj h ASP 16 Ca 0.62 0.05 -0.02 0.00 -0.39 0.00 0.00 57.03 57.28 1pwj h ASP 16 Cb 2.12 -0.02 -0.00 0.00 0.68 0.00 0.00 39.33 42.11 1pwj h ASP 16 CO -0.25 0.24 -0.11 0.24 -1.61 0.00 0.00 179.24 177.75 1pwj h MET 17 N 0.52 0.00 -0.43 0.28 2.86 0.13 0.27 114.93 118.55 1pwj h MET 17 Ca 0.28 0.00 -0.14 0.00 -2.06 0.00 0.00 59.70 57.78 1pwj h MET 17 Cb 0.24 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.89 1pwj h MET 17 CO -0.22 0.11 -0.28 1.96 1.06 0.00 0.00 176.91 179.53 1pwj h GLN 18 N 0.00 0.95 0.04 1.72 7.50 -0.90 0.76 115.11 125.18 1pwj h GLN 18 Ca -0.00 -0.44 -0.27 0.00 0.50 0.00 0.00 58.65 58.45 1pwj h GLN 18 Cb 0.58 -0.01 0.02 0.00 0.05 0.00 0.00 27.48 28.11 1pwj h GLN 18 CO 0.01 1.10 -1.08 0.37 -1.50 0.00 0.00 178.83 177.73 1pwj h GLN 19 N 0.80 0.59 0.16 1.46 5.75 -0.87 -2.31 115.11 120.70 1pwj h GLN 19 Ca 0.09 -0.68 -0.01 0.00 -0.15 0.00 0.00 58.65 57.90 1pwj h GLN 19 Cb 0.86 0.21 0.00 0.00 1.07 0.00 0.00 27.48 29.62 1pwj h GLN 19 CO 0.08 1.28 -0.08 -0.44 -2.65 0.00 0.00 178.83 177.02 1pwj h ASP 20 N 0.31 -0.18 -0.25 -0.69 5.19 -0.87 -2.40 116.42 117.53 1pwj h ASP 20 Ca -0.13 -0.35 0.05 0.00 -0.62 0.00 0.00 57.03 55.97 1pwj h ASP 20 Cb 1.74 0.05 -0.05 0.00 0.18 0.00 0.00 39.33 41.25 1pwj h ASP 20 CO 0.20 0.37 -0.05 0.00 -3.12 0.00 0.00 179.24 176.64 1pwj h ALA 21 N -0.30 0.18 0.32 3.45 0.00 0.41 0.90 119.26 124.22 1pwj h ALA 21 Ca -0.02 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 1pwj h ALA 21 Cb 0.52 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1pwj h ALA 21 CO 0.04 -0.46 -0.25 0.28 0.00 0.00 0.00 179.25 178.86 1pwj h VAL 22 N 0.01 0.48 0.00 0.00 2.07 -1.52 0.24 116.25 117.53 1pwj h VAL 22 Ca 0.12 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.60 1pwj h VAL 22 Cb 0.18 0.48 -0.01 0.00 -1.52 0.00 0.00 31.29 30.42 1pwj h VAL 22 CO -0.25 0.00 -0.21 0.44 0.02 0.00 0.00 177.57 177.58 1pwj h ASP 23 N -0.57 0.00 0.71 0.57 3.32 -1.20 -0.65 116.42 118.60 1pwj h ASP 23 Ca -0.02 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 56.90 1pwj h ASP 23 Cb 0.50 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.03 1pwj h ASP 23 CO -0.01 0.21 -0.59 0.00 -1.72 0.00 0.00 179.24 177.12 1pwj h ALA 25 N 1.41 0.44 0.02 0.00 0.00 0.73 -0.25 119.26 121.61 1pwj h ALA 25 Ca -0.01 -0.80 -0.04 0.00 0.00 0.00 0.00 54.91 54.07 1pwj h ALA 25 Cb 1.11 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.81 1pwj h ALA 25 CO 0.08 1.03 -0.17 0.00 0.00 0.00 0.00 179.25 180.19 1pwj h THR 26 N 0.05 1.68 0.00 0.00 1.03 -0.94 -2.19 112.91 112.54 1pwj h THR 26 Ca -0.04 -2.22 -0.03 0.00 -0.01 0.00 0.00 66.41 64.12 1pwj h THR 26 Cb 1.63 3.16 -0.00 0.00 -1.07 0.00 0.00 68.15 71.87 1pwj h THR 26 CO 0.14 0.59 -0.12 1.56 -0.01 0.00 0.00 175.52 177.67 1pwj h GLN 27 N -0.78 0.00 -0.03 0.00 1.08 -0.60 0.72 115.11 115.50 1pwj h GLN 27 Ca -0.03 0.00 -0.14 0.00 -1.45 0.00 0.00 58.65 57.04 1pwj h GLN 27 Cb 1.06 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 28.50 1pwj h GLN 27 CO 0.03 0.12 -0.51 0.00 -0.95 0.00 0.00 178.83 177.53 1pwj h ALA 28 N 1.88 0.11 0.00 3.87 0.00 -1.05 -1.57 119.26 122.50 1pwj h ALA 28 Ca -0.00 -0.53 -0.07 0.00 0.00 0.00 0.00 54.91 54.31 1pwj h ALA 28 Cb 0.32 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1pwj h ALA 28 CO 0.02 0.31 -0.32 0.00 0.00 0.00 0.00 179.25 179.25 1pwj h MET 29 N -0.10 0.00 0.07 0.00 -0.00 -1.01 -1.06 114.93 112.83 1pwj h MET 29 Ca -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 59.70 59.64 1pwj h MET 29 Cb 1.20 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.80 1pwj h MET 29 CO 0.10 0.32 -0.04 0.93 -0.00 0.00 0.00 176.91 178.23 1pwj h GLU 30 N 0.00 -0.10 0.00 -0.10 5.08 -0.90 -3.30 114.58 115.26 1pwj h GLU 30 Ca -0.00 0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 58.34 1pwj h GLU 30 Cb 1.04 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.31 1pwj h GLU 30 CO 0.04 0.30 -0.12 0.87 -1.00 0.00 0.00 179.01 179.10 1pwj h LYS 31 N -0.98 0.00 -3.53 2.33 1.79 -1.37 -3.42 116.57 111.40 1pwj h LYS 31 Ca -0.01 0.00 -0.25 0.00 -2.18 0.00 0.00 60.65 58.21 1pwj h LYS 31 Cb 0.44 0.00 -0.30 0.00 -1.58 0.00 0.00 32.23 30.79 1pwj h LYS 31 CO 0.02 0.12 -0.68 0.71 -1.08 0.00 0.00 179.45 178.54 1pwj s TYR 32 N -4.22 -0.04 -0.35 -1.35 2.02 -0.40 -5.03 117.35 107.97 1pwj s TYR 32 Ca -0.03 0.18 0.09 0.00 -0.37 0.00 0.00 57.07 56.94 1pwj s TYR 32 Cb 0.13 -0.09 0.69 0.00 -0.40 0.00 0.00 41.96 42.30 1pwj s TYR 32 CO 0.59 -0.07 1.78 0.09 -1.57 0.00 0.00 175.55 176.38 1pwj n ASN 33 N 3.62 4.25 -4.97 2.29 4.13 -1.25 -3.64 115.26 119.69 1pwj n ASN 33 Ca -0.20 -3.38 -0.20 0.00 1.68 0.00 0.00 54.58 52.49 1pwj n ASN 33 Cb 0.55 -0.75 0.06 0.00 -1.54 0.00 0.00 39.78 38.10 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1pwj s ILE 34 N -3.10 2.27 -0.71 2.41 -1.09 -1.26 -5.04 121.20 114.68 1pwj s ILE 34 Ca 0.54 -0.93 0.06 0.00 -2.23 0.00 0.00 60.65 58.09 1pwj s ILE 34 Cb 0.44 -2.34 0.05 0.00 -1.58 0.00 0.00 42.46 39.03 1pwj s ILE 34 CO 0.11 0.00 0.69 -0.62 -1.23 0.00 0.00 174.94 173.89 1pwj n GLU 35 N -2.29 -0.13 -0.06 2.79 1.02 -1.26 -4.43 120.64 116.28 1pwj n GLU 35 Ca 0.14 -0.86 -0.12 0.00 -0.02 0.00 0.00 57.16 56.30 1pwj n GLU 35 Cb 0.61 -1.11 -0.05 0.00 -0.02 0.00 0.00 31.44 30.87 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 0.32 0.26 0.28 3.49 5.02 -1.26 -4.41 118.16 121.87 1pwj n LYS 36 Ca 0.03 0.10 0.14 0.00 -2.02 0.00 0.00 58.31 56.57 1pwj n LYS 36 Cb 0.15 -1.00 0.86 0.00 -0.02 0.00 0.00 35.03 35.02 1pwj n LYS 36 CO 0.00 0.00 0.00 0.22 -0.52 0.00 0.00 177.40 177.10 1pwj h ASP 37 N -0.34 0.00 0.74 4.39 1.82 -1.98 -1.64 116.42 119.41 1pwj h ASP 37 Ca -0.30 0.00 -0.04 0.00 -0.39 0.00 0.00 57.03 56.31 1pwj h ASP 37 Cb 1.30 0.00 0.01 0.00 0.68 0.00 0.00 39.33 41.32 1pwj h ASP 37 CO -0.15 0.00 -0.35 0.40 -1.61 0.00 0.00 179.24 177.52 1pwj h ILE 38 N 0.00 0.12 0.00 2.25 1.08 -1.80 -0.13 117.51 119.04 1pwj h ILE 38 Ca 0.01 -0.22 0.00 0.00 -0.39 0.00 0.00 64.86 64.26 1pwj h ILE 38 Cb 0.05 0.15 0.00 0.00 -3.07 0.00 0.00 36.82 33.95 1pwj h ILE 38 CO -0.00 0.01 0.00 0.00 -0.69 0.00 0.00 178.15 177.47 1pwj h ALA 39 N -1.08 1.00 0.13 1.87 0.00 -1.66 -1.94 119.26 117.58 1pwj h ALA 39 Ca -0.10 0.00 -0.22 0.00 0.00 0.00 0.00 54.91 54.59 1pwj h ALA 39 Cb 0.78 0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.59 1pwj h ALA 39 CO 0.17 0.00 -0.94 0.00 0.00 0.00 0.00 179.25 178.47 1pwj h ALA 40 N 2.00 -0.06 0.00 0.00 0.00 -1.02 0.20 119.26 120.37 1pwj h ALA 40 Ca 0.00 -0.71 -0.08 0.00 0.00 0.00 0.00 54.91 54.12 1pwj h ALA 40 Cb 0.14 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1pwj h ALA 40 CO 0.00 0.47 -0.37 -0.92 0.00 0.00 0.00 179.25 178.42 1pwj h TYR 41 N -0.15 0.00 0.08 0.00 3.20 -0.48 0.88 116.97 120.50 1pwj h TYR 41 Ca -0.15 0.00 -0.16 0.00 3.14 0.00 0.00 58.73 61.56 1pwj h TYR 41 Cb 1.71 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.98 1pwj h TYR 41 CO 0.17 0.37 -0.77 0.82 -1.64 0.00 0.00 178.16 177.11 1pwj h ILE 42 N 0.00 1.41 -0.04 1.81 2.04 -1.42 -1.40 117.51 119.92 1pwj h ILE 42 Ca -0.00 -2.41 -0.09 0.00 1.00 0.00 0.00 64.86 63.36 1pwj h ILE 42 Cb 0.73 3.03 -0.01 0.00 -0.74 0.00 0.00 36.82 39.83 1pwj h ILE 42 CO 0.05 0.63 -0.38 0.50 0.00 0.00 0.00 178.15 178.95 1pwj h LYS 43 N -0.61 0.08 0.19 2.37 3.64 -0.51 -2.42 116.57 119.31 1pwj h LYS 43 Ca -0.16 -0.03 -0.31 0.00 -1.27 0.00 0.00 60.65 58.87 1pwj h LYS 43 Cb 1.44 -0.00 0.03 0.00 -0.41 0.00 0.00 32.23 33.29 1pwj h LYS 43 CO 0.04 0.45 -1.35 0.87 -2.27 0.00 0.00 179.45 177.19 1pwj h LYS 44 N 0.07 0.57 -0.79 1.90 1.79 0.69 -1.10 116.57 119.71 1pwj h LYS 44 Ca 0.01 -0.88 0.03 0.00 -2.18 0.00 0.00 60.65 57.64 1pwj h LYS 44 Cb 0.70 0.31 -0.05 0.00 -1.58 0.00 0.00 32.23 31.61 1pwj h LYS 44 CO 0.05 1.41 0.50 1.49 -1.08 0.00 0.00 179.45 181.82 1pwj h GLU 45 N 0.18 0.94 0.11 3.15 4.81 -1.09 0.50 114.58 123.16 1pwj h GLU 45 Ca -0.22 -0.06 -0.18 0.00 -0.13 0.00 0.00 59.36 58.77 1pwj h GLU 45 Cb 2.04 -0.21 0.01 0.00 0.63 0.00 0.00 28.75 31.22 1pwj h GLU 45 CO 0.26 0.62 -0.87 0.74 -0.73 0.00 0.00 179.01 179.03 1pwj h PHE 46 N 0.97 0.41 0.00 0.92 -1.00 -1.53 -3.33 116.94 113.38 1pwj h PHE 46 Ca 0.32 -0.30 -0.05 0.00 2.81 0.00 0.00 57.97 60.75 1pwj h PHE 46 Cb 0.03 -0.02 -0.01 0.00 3.61 0.00 0.00 35.95 39.57 1pwj h PHE 46 CO -0.03 1.33 -0.23 -0.44 -1.61 0.00 0.00 178.31 177.33 1pwj h ASP 47 N -0.48 0.00 1.04 2.17 5.19 -1.13 0.55 116.42 123.76 1pwj h ASP 47 Ca -0.17 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.22 1pwj h ASP 47 Cb 1.56 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 41.07 1pwj h ASP 47 CO 0.09 0.23 -0.07 0.50 -3.12 0.00 0.00 179.24 176.87 1pwj h LYS 48 N 0.00 0.00 0.00 3.56 3.64 -0.12 0.04 116.57 123.69 1pwj h LYS 48 Ca -0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1pwj h LYS 48 Cb 0.59 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.41 1pwj h LYS 48 CO 0.03 0.07 0.00 1.63 -2.27 0.00 0.00 179.45 178.91 1pwj n LYS 49 N -3.19 1.90 0.00 1.90 5.02 -1.00 -4.74 118.16 118.05 1pwj n LYS 49 Ca 0.01 -0.21 0.00 0.00 -2.02 0.00 0.00 58.31 56.09 1pwj n LYS 49 Cb 0.35 -0.65 0.00 0.00 -0.02 0.00 0.00 35.03 34.71 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 -0.33 0.00 -1.53 2.13 4.02 0.19 -5.09 117.16 116.55 1pwj n TYR 50 Ca 0.00 -0.12 0.12 0.00 -0.01 0.00 0.00 57.90 57.89 1pwj n TYR 50 Cb 0.04 -0.01 -0.07 0.00 -0.02 0.00 0.00 39.34 39.28 1pwj n TYR 50 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1pwj n ASN 51 N -0.12 -8.24 -3.89 7.72 4.13 -0.00 -4.89 115.26 109.97 1pwj n ASN 51 Ca 0.00 1.65 -0.29 0.00 1.68 0.00 0.00 54.58 57.61 1pwj n ASN 51 Cb 0.25 -5.16 0.28 0.00 -1.54 0.00 0.00 39.78 33.61 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1pwj s PRO 52 N -4.72 -2.25 -0.13 3.52 0.04 -1.26 -4.61 135.00 125.59 1pwj s PRO 52 Ca 0.00 0.46 0.02 0.00 0.04 0.00 0.00 61.00 61.53 1pwj s PRO 52 Cb 0.00 -1.43 0.01 0.00 0.04 0.00 0.00 34.50 33.12 1pwj s PRO 52 CO 0.00 -4.51 -0.19 -0.08 0.04 0.00 0.00 177.00 172.26 1pwj s THR 53 N -2.29 1.82 0.09 1.26 -1.32 -1.26 -5.03 115.64 108.91 1pwj s THR 53 Ca 0.69 -0.83 0.00 0.00 -1.21 0.00 0.00 61.69 60.33 1pwj s THR 53 Cb -0.19 -1.63 0.00 0.00 -1.51 0.00 0.00 72.50 69.18 1pwj s THR 53 CO 0.62 0.50 0.02 0.79 -2.21 0.00 0.00 174.62 174.34 1pwj n TRP 54 N 4.12 -0.22 -2.68 9.09 7.02 -1.26 -2.95 117.44 130.56 1pwj n TRP 54 Ca -0.20 -0.41 -0.05 0.00 -1.02 0.00 0.00 57.50 55.83 1pwj n TRP 54 Cb 0.51 -0.06 0.06 0.00 -2.42 0.00 0.00 31.31 29.40 1pwj n TRP 54 CO 0.00 0.00 0.00 1.58 -2.02 0.00 0.00 177.69 177.25 1pwj n HIS 55 N -0.35 -0.99 -1.71 -5.99 -0.00 -1.23 -5.00 115.22 99.95 1pwj n HIS 55 Ca -0.03 -0.83 -0.43 0.00 0.46 0.00 0.00 57.72 56.90 1pwj n HIS 55 Cb 0.11 1.16 -0.03 0.00 -0.12 0.00 0.00 29.99 31.10 1pwj n HIS 55 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1pwj s ILE 57 N 1.52 5.34 -0.52 0.00 -1.09 0.20 -4.75 121.20 121.91 1pwj s ILE 57 Ca 0.77 -0.08 0.07 0.00 -2.23 0.00 0.00 60.65 59.18 1pwj s ILE 57 Cb -0.51 -3.58 0.30 0.00 -1.58 0.00 0.00 42.46 37.08 1pwj s ILE 57 CO 0.34 0.25 0.76 0.52 -1.23 0.00 0.00 174.94 175.57 1pwj n VAL 58 N 0.70 1.46 0.00 2.92 0.31 -1.26 -1.97 118.33 120.49 1pwj n VAL 58 Ca -0.08 -4.96 0.00 0.00 -0.01 0.00 0.00 64.34 59.29 1pwj n VAL 58 Cb 0.52 -1.51 0.00 0.00 -0.91 0.00 0.00 33.84 31.94 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 0.53 -1.81 0.00 2.92 0.00 -0.54 -4.93 105.19 101.36 1pwj n GLY 59 Ca 0.27 0.78 0.00 0.00 0.00 0.00 0.00 46.02 47.07 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 -0.05 1.61 0.63 -1.23 0.97 116.66 118.59 1pwj n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 1pwj n ARG 60 Cb 0.00 0.00 0.00 0.00 0.45 0.00 0.00 32.46 32.91 1pwj n ARG 60 CO 0.00 0.00 0.00 0.27 -2.51 0.00 0.00 177.63 175.39 1pwj n ASN 61 N -0.63 0.00 0.09 6.15 2.04 -1.26 -4.77 115.26 116.88 1pwj n ASN 61 Ca 0.00 -1.04 0.20 0.00 -0.44 0.00 0.00 54.58 53.30 1pwj n ASN 61 Cb 0.00 -0.01 0.64 0.00 -2.53 0.00 0.00 39.78 37.88 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 -1.09 -2.53 -0.00 -1.98 -0.84 116.94 110.51 1pwj h PHE 62 Ca 0.00 0.00 -0.56 0.00 -0.00 0.00 0.00 57.97 57.41 1pwj h PHE 62 Cb 1.01 0.00 -0.42 0.00 -0.00 0.00 0.00 35.95 36.54 1pwj h PHE 62 CO -0.01 0.00 -0.79 0.41 -0.00 0.00 0.00 178.31 177.91 1pwj n GLY 63 N -1.49 6.03 2.61 6.09 0.00 -1.26 -4.89 105.19 112.29 1pwj n GLY 63 Ca 0.09 -2.65 -0.41 0.00 0.00 0.00 0.00 46.02 43.05 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 -0.59 7.36 -1.43 1.61 7.64 -0.32 -4.62 113.62 123.26 1pwj n SER 64 Ca 0.40 -3.31 -0.09 0.00 1.01 0.00 0.00 58.87 56.88 1pwj n SER 64 Cb 0.83 -1.32 0.20 0.00 -1.01 0.00 0.00 64.21 62.91 1pwj n SER 64 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pwj n TYR 65 N 1.48 1.57 -0.00 1.43 4.11 -1.26 -4.43 117.16 120.05 1pwj n TYR 65 Ca 0.52 -1.66 0.00 0.00 -0.00 0.00 0.00 57.90 56.77 1pwj n TYR 65 Cb 0.27 -0.60 -0.01 0.00 -0.00 0.00 0.00 39.34 38.99 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 176.86 177.14 1pwj n VAL 66 N -1.12 0.03 -0.16 -3.48 0.31 -1.26 -4.64 118.33 108.01 1pwj n VAL 66 Ca 0.40 -0.05 0.29 0.00 -0.01 0.00 0.00 64.34 64.97 1pwj n VAL 66 Cb 1.19 0.09 0.70 0.00 -0.91 0.00 0.00 33.84 34.91 1pwj n VAL 66 CO 0.00 0.00 0.00 0.74 -1.32 0.00 0.00 176.83 176.25 1pwj h THR 67 N 0.00 0.32 -1.18 2.52 2.02 -1.96 0.16 112.91 114.79 1pwj h THR 67 Ca -0.01 0.00 0.34 0.00 0.77 0.00 0.00 66.41 67.51 1pwj h THR 67 Cb 0.35 0.42 -0.05 0.00 -1.74 0.00 0.00 68.15 67.13 1pwj h THR 67 CO 0.00 0.00 0.97 -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 -1.90 -3.13 115.15 119.45 1pwj h HIS 68 Ca 0.42 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.50 1pwj h HIS 68 Cb 1.96 0.00 0.00 0.00 2.52 0.00 0.00 27.41 31.89 1pwj h HIS 68 CO 0.00 0.00 -0.14 0.39 0.71 0.00 0.00 177.93 178.89 1pwj n GLU 69 N -3.85 0.08 -0.98 5.26 -0.58 0.53 -5.00 120.64 116.09 1pwj n GLU 69 Ca 0.26 0.03 0.00 0.00 -0.42 0.00 0.00 57.16 57.03 1pwj n GLU 69 Cb 1.35 -0.47 0.00 0.00 -0.57 0.00 0.00 31.44 31.75 1pwj n GLU 69 CO 0.00 0.00 0.00 2.41 -0.48 0.00 0.00 177.13 179.06 1pwj n THR 70 N -2.89 0.00 -0.27 2.62 -1.04 -1.14 -4.88 114.28 106.68 1pwj n THR 70 Ca -0.02 0.00 0.33 0.00 -2.04 0.00 0.00 64.05 62.32 1pwj n THR 70 Cb 0.07 0.00 0.71 0.00 -1.82 0.00 0.00 70.33 69.30 1pwj n THR 70 CO 0.00 0.00 0.00 0.50 -0.64 0.00 0.00 175.07 174.93 1pwj h LYS 71 N 2.93 0.00 -1.24 -2.82 1.63 -1.88 -3.30 116.57 111.89 1pwj h LYS 71 Ca 0.00 0.00 -0.10 0.00 -0.85 0.00 0.00 60.65 59.70 1pwj h LYS 71 Cb 0.00 0.00 -0.23 0.00 -0.60 0.00 0.00 32.23 31.40 1pwj h LYS 71 CO 0.00 0.00 -0.48 -1.01 -3.45 0.00 0.00 179.45 174.51 1pwj s HIS 72 N -4.80 -1.45 0.16 1.91 3.76 -1.25 -5.03 115.29 108.59 1pwj s HIS 72 Ca -0.05 0.31 0.11 0.00 -0.15 0.00 0.00 55.06 55.28 1pwj s HIS 72 Cb 0.21 0.14 -0.04 0.00 1.11 0.00 0.00 32.58 34.00 1pwj s HIS 72 CO 0.72 -1.10 -0.24 -0.59 -0.85 0.00 0.00 174.74 172.68 1pwj s PHE 73 N 2.12 2.21 -0.20 1.40 -0.12 -1.24 -1.13 117.98 121.02 1pwj s PHE 73 Ca 0.14 -0.38 -0.07 0.00 -0.05 0.00 0.00 56.93 56.56 1pwj s PHE 73 Cb -0.08 -1.14 0.09 0.00 -0.63 0.00 0.00 43.02 41.25 1pwj s PHE 73 CO -0.14 0.39 0.43 -1.50 -0.05 0.00 0.00 175.22 174.35 1pwj s ILE 74 N -1.42 -0.63 -0.09 -4.49 2.07 -0.27 -1.68 121.20 114.69 1pwj s ILE 74 Ca 0.16 0.16 -0.01 0.00 -1.41 0.00 0.00 60.65 59.55 1pwj s ILE 74 Cb -0.09 -0.68 -0.03 0.00 0.13 0.00 0.00 42.46 41.79 1pwj s ILE 74 CO 0.08 0.07 -0.01 -0.31 -1.91 0.00 0.00 174.94 172.85 1pwj s TYR 75 N 2.56 3.11 -0.30 3.50 1.51 -1.26 -2.23 117.35 124.25 1pwj s TYR 75 Ca -0.02 0.13 -0.15 0.00 -1.01 0.00 0.00 57.07 56.02 1pwj s TYR 75 Cb -0.12 -1.79 0.16 0.00 -0.11 0.00 0.00 41.96 40.11 1pwj s TYR 75 CO -0.13 0.41 1.00 -0.59 -1.11 0.00 0.00 175.55 175.13 1pwj s PHE 76 N -0.78 -0.63 -0.01 2.71 -0.71 -0.92 -2.48 117.98 115.17 1pwj s PHE 76 Ca 0.12 1.12 -0.00 0.00 -1.04 0.00 0.00 56.93 57.12 1pwj s PHE 76 Cb -0.11 0.38 -0.04 0.00 -1.21 0.00 0.00 43.02 42.03 1pwj s PHE 76 CO 0.02 -0.31 0.06 1.52 -1.34 0.00 0.00 175.22 175.17 1pwj s TYR 77 N 2.19 3.25 -0.31 3.49 -0.85 0.16 -0.58 117.35 124.70 1pwj s TYR 77 Ca -0.04 0.20 -0.04 0.00 -0.52 0.00 0.00 57.07 56.67 1pwj s TYR 77 Cb -0.05 -1.74 0.04 0.00 0.38 0.00 0.00 41.96 40.59 1pwj s TYR 77 CO -0.17 0.54 0.04 -0.51 -1.52 0.00 0.00 175.55 173.93 1pwj s LEU 78 N -1.62 4.00 0.00 -3.49 1.43 -0.44 -1.30 118.68 117.25 1pwj s LEU 78 Ca 0.21 -1.12 0.00 0.00 -1.03 0.00 0.00 54.13 52.19 1pwj s LEU 78 Cb -0.12 -1.79 0.00 0.00 0.03 0.00 0.00 46.19 44.31 1pwj s LEU 78 CO 0.12 -0.27 0.00 0.61 0.23 0.00 0.00 176.35 177.04 1pwj n GLY 79 N 4.73 0.93 0.94 -3.19 0.00 -1.26 -1.72 105.19 105.63 1pwj n GLY 79 Ca -0.13 0.33 -0.01 0.00 0.00 0.00 0.00 46.02 46.21 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 -3.71 1.61 0.00 -1.26 -5.01 117.38 109.01 1pwj n GLN 80 Ca 0.00 -1.12 -0.30 0.00 0.00 0.00 0.00 57.00 55.59 1pwj n GLN 80 Cb 0.00 0.01 -0.15 0.00 0.00 0.00 0.00 30.24 30.10 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 0.00 0.72 0.05 -0.39 1.01 -0.70 -5.02 120.40 116.07 1pwj s VAL 81 Ca 0.11 -1.24 -0.31 0.00 0.00 0.00 0.00 61.98 60.54 1pwj s VAL 81 Cb 0.12 -1.52 -0.07 0.00 0.00 0.00 0.00 36.38 34.91 1pwj s VAL 81 CO -0.05 -0.64 1.41 0.00 0.00 0.00 0.00 175.10 175.81 1pwj s ALA 82 N 1.70 3.58 -0.11 5.51 0.00 0.27 -1.33 121.76 131.39 1pwj s ALA 82 Ca 0.09 1.00 -0.04 0.00 0.00 0.00 0.00 51.96 53.00 1pwj s ALA 82 Cb -0.17 -3.57 -0.04 0.00 0.00 0.00 0.00 23.12 19.34 1pwj s ALA 82 CO -0.26 -0.79 0.06 0.42 0.00 0.00 0.00 175.76 175.19 1pwj s ILE 83 N 1.85 4.80 -0.28 0.00 1.01 0.25 -1.47 121.20 127.36 1pwj s ILE 83 Ca 0.65 -0.06 0.00 0.00 0.00 0.00 0.00 60.65 61.24 1pwj s ILE 83 Cb -0.34 -3.07 0.09 0.00 0.01 0.00 0.00 42.46 39.15 1pwj s ILE 83 CO 0.29 0.59 0.04 -0.76 0.00 0.00 0.00 174.94 175.10 1pwj s LEU 84 N -0.75 2.74 -0.31 2.97 1.02 -0.83 -2.15 118.68 121.36 1pwj s LEU 84 Ca 0.12 -1.54 -0.07 0.00 0.02 0.00 0.00 54.13 52.66 1pwj s LEU 84 Cb -0.12 -1.08 0.02 0.00 0.02 0.00 0.00 46.19 45.03 1pwj s LEU 84 CO 0.03 -0.35 0.10 -0.22 0.02 0.00 0.00 176.35 175.92 1pwj s LEU 85 N 1.43 4.03 0.00 1.79 2.96 -0.94 0.62 118.68 128.57 1pwj s LEU 85 Ca 0.05 -0.83 0.03 0.00 -0.22 0.00 0.00 54.13 53.15 1pwj s LEU 85 Cb -0.18 -1.89 -0.01 0.00 0.50 0.00 0.00 46.19 44.61 1pwj s LEU 85 CO -0.15 -0.24 0.10 0.49 -1.32 0.00 0.00 176.35 175.23 1pwj n PHE 86 N 4.86 0.46 -3.31 5.38 3.72 -1.26 -1.11 117.46 126.20 1pwj n PHE 86 Ca -0.14 -2.49 -0.10 0.00 -0.05 0.00 0.00 57.45 54.68 1pwj n PHE 86 Cb 0.47 -0.11 -0.06 0.00 -0.94 0.00 0.00 39.48 38.84 1pwj n PHE 86 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 1pwj s LYS 87 N -3.58 0.46 -1.20 -1.08 2.36 -0.28 -3.55 119.74 112.85 1pwj s LYS 87 Ca 0.13 -0.01 -0.21 0.00 -2.55 0.00 0.00 55.97 53.33 1pwj s LYS 87 Cb 0.01 -0.34 -0.03 0.00 -1.05 0.00 0.00 37.83 36.41 1pwj s LYS 87 CO 0.10 -1.06 1.86 0.45 1.55 0.00 0.00 175.35 178.24 1pwj s SER 88 N 2.38 5.62 0.00 1.43 0.15 -1.15 -3.91 113.70 118.23 1pwj s SER 88 Ca 0.11 -1.84 0.00 0.00 0.70 0.00 0.00 55.95 54.92 1pwj s SER 88 Cb -0.12 -2.58 0.00 0.00 -1.71 0.00 0.00 66.02 61.60 1pwj s SER 88 CO -0.26 -2.44 0.00 0.61 1.20 0.00 0.00 173.24 172.34