#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 -3.96 -2.97 7.83 3.41 -1.26 -4.84 113.62 111.82 1pwj n SER 2 Ca 0.00 0.49 -0.01 0.00 -0.26 0.00 0.00 58.87 59.09 1pwj n SER 2 Cb 0.00 -1.51 0.00 0.00 -0.26 0.00 0.00 64.21 62.44 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 -4.14 -1.31 0.22 4.04 -1.08 -1.26 -5.09 116.67 108.05 1pwj s ASP 3 Ca 0.00 -1.03 -0.04 0.00 -0.52 0.00 0.00 52.55 50.96 1pwj s ASP 3 Cb 0.00 1.69 0.02 0.00 -1.46 0.00 0.00 42.92 43.17 1pwj s ASP 3 CO 0.00 -0.10 0.35 0.54 0.52 0.00 0.00 175.17 176.48 1pwj n ARG 4 N 3.71 0.51 -3.10 4.34 1.74 -1.26 -5.14 116.66 117.45 1pwj n ARG 4 Ca 0.13 -1.55 0.04 0.00 -0.77 0.00 0.00 57.85 55.70 1pwj n ARG 4 Cb 0.58 1.62 -0.00 0.00 -1.02 0.00 0.00 32.46 33.64 1pwj n ARG 4 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1pwj s LYS 5 N -2.33 0.35 -0.11 5.56 2.47 -1.26 -4.54 119.74 119.88 1pwj s LYS 5 Ca 0.15 0.19 -0.08 0.00 -1.56 0.00 0.00 55.97 54.67 1pwj s LYS 5 Cb -0.01 0.12 0.03 0.00 -1.46 0.00 0.00 37.83 36.50 1pwj s LYS 5 CO 0.11 -0.61 0.15 0.00 0.16 0.00 0.00 175.35 175.16 1pwj n ALA 6 N 4.93 -3.38 -3.55 3.13 0.00 -1.25 -5.03 120.51 115.36 1pwj n ALA 6 Ca 0.08 1.53 -0.26 0.00 0.00 0.00 0.00 53.44 54.79 1pwj n ALA 6 Cb 0.57 -3.03 -0.15 0.00 0.00 0.00 0.00 19.45 16.84 1pwj n ALA 6 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1pwj s VAL 7 N -0.44 -0.13 -0.96 0.00 1.01 -0.75 -4.98 120.40 114.15 1pwj s VAL 7 Ca -0.18 -0.45 -0.23 0.00 0.00 0.00 0.00 61.98 61.12 1pwj s VAL 7 Cb 0.01 -0.80 0.06 0.00 0.00 0.00 0.00 36.38 35.66 1pwj s VAL 7 CO 0.48 -0.49 1.36 -0.63 0.00 0.00 0.00 175.10 175.82 1pwj s ILE 8 N 2.16 4.04 0.54 2.22 1.09 -1.26 -0.21 121.20 129.77 1pwj s ILE 8 Ca 0.06 -0.73 0.35 0.00 -1.10 0.00 0.00 60.65 59.24 1pwj s ILE 8 Cb -0.16 -4.98 0.35 0.00 -1.06 0.00 0.00 42.46 36.61 1pwj s ILE 8 CO -0.24 -1.84 2.08 0.50 -0.10 0.00 0.00 174.94 175.34 1pwj h LYS 9 N 9.67 0.00 0.00 2.79 3.64 -1.94 -3.42 116.57 127.31 1pwj h LYS 9 Ca 0.11 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 1pwj h LYS 9 Cb 1.02 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1pwj h LYS 9 CO 1.35 0.00 0.00 -1.71 -2.27 0.00 0.00 179.45 176.82 1pwj n ASN 10 N -2.87 0.00 -4.21 4.20 5.15 -1.26 -5.09 115.26 111.18 1pwj n ASN 10 Ca -0.02 0.00 -0.31 0.00 -0.60 0.00 0.00 54.58 53.64 1pwj n ASN 10 Cb 0.19 0.00 -0.17 0.00 -0.53 0.00 0.00 39.78 39.27 1pwj n ASN 10 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1pwj s ALA 11 N -0.10 2.07 0.00 5.20 0.00 -1.26 -2.20 121.76 125.48 1pwj s ALA 11 Ca 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 51.96 51.04 1pwj s ALA 11 Cb 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 23.12 22.35 1pwj s ALA 11 CO 0.00 0.29 0.36 -3.47 0.00 0.00 0.00 175.76 172.93 1pwj n ASP 12 N 3.48 0.50 -2.75 0.00 2.03 -1.14 -4.85 116.55 113.82 1pwj n ASP 12 Ca -0.19 -1.13 -0.36 0.00 0.52 0.00 0.00 54.79 53.63 1pwj n ASP 12 Cb 0.53 0.00 0.02 0.00 -0.72 0.00 0.00 41.12 40.95 1pwj n ASP 12 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51 1pwj n MET 13 N -0.06 2.64 0.00 -0.67 2.81 -1.07 -4.49 117.12 116.27 1pwj n MET 13 Ca 0.00 -3.17 0.00 0.00 -1.81 0.00 0.00 57.70 52.72 1pwj n MET 13 Cb 0.24 -2.23 0.00 0.00 -0.71 0.00 0.00 33.22 30.53 1pwj n MET 13 CO 0.00 0.00 0.00 0.43 1.51 0.00 0.00 175.97 177.91 1pwj n SER 14 N -0.19 0.00 0.00 7.83 7.64 -1.26 -3.59 113.62 124.05 1pwj n SER 14 Ca 0.53 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.41 1pwj n SER 14 Cb 0.35 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.55 1pwj n SER 14 CO 0.00 0.00 0.00 -1.84 -3.01 0.00 0.00 175.04 170.19 1pwj n GLU 15 N 0.00 0.00 -0.19 1.43 0.28 -1.26 -4.98 120.64 115.93 1pwj n GLU 15 Ca 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 57.16 57.21 1pwj n GLU 15 Cb 0.00 0.00 0.58 0.00 1.43 0.00 0.00 31.44 33.45 1pwj n GLU 15 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 177.13 176.53 1pwj h ASP 16 N 0.06 0.27 0.74 -1.84 5.19 -2.00 0.55 116.42 119.39 1pwj h ASP 16 Ca 0.00 0.03 -0.11 0.00 -0.62 0.00 0.00 57.03 56.33 1pwj h ASP 16 Cb 0.00 -0.03 -0.02 0.00 0.18 0.00 0.00 39.33 39.47 1pwj h ASP 16 CO 0.00 0.12 -0.52 0.24 -3.12 0.00 0.00 179.24 175.95 1pwj h MET 17 N 0.27 0.00 0.01 3.56 2.86 -1.94 0.58 114.93 120.28 1pwj h MET 17 Ca 0.42 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 58.06 1pwj h MET 17 Cb 1.21 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.87 1pwj h MET 17 CO -0.11 0.52 -0.01 1.96 1.06 0.00 0.00 176.91 180.34 1pwj h GLN 18 N 0.00 -0.02 -0.06 1.72 1.08 -0.16 1.13 115.11 118.80 1pwj h GLN 18 Ca -0.01 0.00 -0.18 0.00 -1.45 0.00 0.00 58.65 57.02 1pwj h GLN 18 Cb 1.04 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.46 1pwj h GLN 18 CO 0.07 0.15 -0.72 0.37 -0.95 0.00 0.00 178.83 177.74 1pwj h GLN 19 N -0.18 0.32 0.15 1.46 4.15 -1.33 -2.18 115.11 117.51 1pwj h GLN 19 Ca -0.00 -0.27 -0.01 0.00 0.77 0.00 0.00 58.65 59.14 1pwj h GLN 19 Cb 0.17 0.06 0.00 0.00 0.21 0.00 0.00 27.48 27.92 1pwj h GLN 19 CO 0.00 0.91 -0.07 0.22 -1.93 0.00 0.00 178.83 177.96 1pwj h ASP 20 N 0.22 -0.17 -0.71 -0.69 3.58 0.37 -2.46 116.42 116.55 1pwj h ASP 20 Ca -0.03 0.01 0.15 0.00 0.42 0.00 0.00 57.03 57.58 1pwj h ASP 20 Cb 1.29 0.04 -0.11 0.00 1.72 0.00 0.00 39.33 42.28 1pwj h ASP 20 CO 0.12 0.09 0.14 0.00 -2.88 0.00 0.00 179.24 176.71 1pwj h ALA 21 N -1.47 0.88 0.42 -0.78 0.00 0.12 0.44 119.26 118.86 1pwj h ALA 21 Ca -0.02 0.17 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1pwj h ALA 21 Cb 0.16 0.25 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1pwj h ALA 21 CO 0.03 -0.35 -0.23 0.28 0.00 0.00 0.00 179.25 178.98 1pwj h VAL 22 N 0.24 0.52 0.00 0.00 2.07 -1.46 0.21 116.25 117.83 1pwj h VAL 22 Ca 0.40 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.90 1pwj h VAL 22 Cb 0.67 0.52 -0.00 0.00 -1.52 0.00 0.00 31.29 30.95 1pwj h VAL 22 CO -0.51 0.00 -0.08 0.44 0.02 0.00 0.00 177.57 177.44 1pwj h ASP 23 N -0.61 0.00 0.22 0.57 5.19 -0.83 0.55 116.42 121.51 1pwj h ASP 23 Ca -0.05 0.00 -0.15 0.00 -0.62 0.00 0.00 57.03 56.21 1pwj h ASP 23 Cb 0.49 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.99 1pwj h ASP 23 CO 0.07 0.08 -0.56 0.00 -3.12 0.00 0.00 179.24 175.71 1pwj h ALA 25 N 1.13 0.62 0.04 0.00 0.00 0.15 -0.18 119.26 121.02 1pwj h ALA 25 Ca 0.00 -0.68 -0.00 0.00 0.00 0.00 0.00 54.91 54.23 1pwj h ALA 25 Cb 1.07 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1pwj h ALA 25 CO 0.09 0.93 -0.02 1.15 0.00 0.00 0.00 179.25 181.40 1pwj h THR 26 N 0.00 1.36 0.00 0.00 2.02 0.34 -2.30 112.91 114.34 1pwj h THR 26 Ca -0.01 -1.58 -0.03 0.00 0.77 0.00 0.00 66.41 65.56 1pwj h THR 26 Cb 1.45 2.37 -0.00 0.00 -1.74 0.00 0.00 68.15 70.22 1pwj h THR 26 CO 0.10 0.38 -0.16 1.56 0.37 0.00 0.00 175.52 177.77 1pwj h GLN 27 N -0.78 0.00 -0.12 6.66 7.50 -0.56 -1.96 115.11 125.85 1pwj h GLN 27 Ca -0.01 0.00 -0.06 0.00 0.50 0.00 0.00 58.65 59.09 1pwj h GLN 27 Cb 0.67 0.00 -0.00 0.00 0.05 0.00 0.00 27.48 28.20 1pwj h GLN 27 CO 0.01 0.16 -0.16 0.00 -1.50 0.00 0.00 178.83 177.34 1pwj h ALA 28 N 1.84 0.18 0.00 3.87 0.00 -1.01 0.26 119.26 124.39 1pwj h ALA 28 Ca -0.00 -0.34 -0.11 0.00 0.00 0.00 0.00 54.91 54.46 1pwj h ALA 28 Cb 0.53 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1pwj h ALA 28 CO 0.02 0.08 -0.51 0.52 0.00 0.00 0.00 179.25 179.35 1pwj h MET 29 N -0.10 0.00 0.04 0.00 2.86 -1.22 0.58 114.93 117.09 1pwj h MET 29 Ca 0.01 0.00 -0.07 0.00 -2.06 0.00 0.00 59.70 57.58 1pwj h MET 29 Cb 0.71 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.38 1pwj h MET 29 CO 0.04 0.51 -0.30 0.93 1.06 0.00 0.00 176.91 179.15 1pwj h GLU 30 N 0.00 0.14 0.00 1.72 5.08 -1.33 -3.30 114.58 116.90 1pwj h GLU 30 Ca -0.01 -0.20 -0.02 0.00 -1.00 0.00 0.00 59.36 58.13 1pwj h GLU 30 Cb 0.92 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.23 1pwj h GLU 30 CO 0.07 1.03 -0.10 -0.22 -1.00 0.00 0.00 179.01 178.79 1pwj h LYS 31 N -0.65 0.00 -3.67 2.33 1.63 -0.49 -3.44 116.57 112.28 1pwj h LYS 31 Ca -0.05 0.00 -0.22 0.00 -0.85 0.00 0.00 60.65 59.53 1pwj h LYS 31 Cb 1.17 0.00 -0.28 0.00 -0.60 0.00 0.00 32.23 32.52 1pwj h LYS 31 CO 0.06 0.10 -0.69 0.71 -3.45 0.00 0.00 179.45 176.18 1pwj s TYR 32 N -3.38 -0.03 -0.31 1.91 2.02 0.20 -5.04 117.35 112.73 1pwj s TYR 32 Ca 0.04 0.07 0.08 0.00 -0.37 0.00 0.00 57.07 56.89 1pwj s TYR 32 Cb 0.07 0.01 0.53 0.00 -0.40 0.00 0.00 41.96 42.17 1pwj s TYR 32 CO 0.64 -0.02 1.53 0.09 -1.57 0.00 0.00 175.55 176.22 1pwj n ASN 33 N 3.05 2.72 -4.72 2.29 3.02 -1.26 -3.64 115.26 116.72 1pwj n ASN 33 Ca -0.12 -3.72 -0.27 0.00 -0.03 0.00 0.00 54.58 50.43 1pwj n ASN 33 Cb 0.60 -0.66 -0.08 0.00 -0.61 0.00 0.00 39.78 39.03 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1pwj s ILE 34 N -3.24 1.95 -0.53 2.41 1.01 -1.26 -5.05 121.20 116.49 1pwj s ILE 34 Ca 0.46 -1.82 0.14 0.00 0.00 0.00 0.00 60.65 59.43 1pwj s ILE 34 Cb 0.41 -2.77 0.42 0.00 0.01 0.00 0.00 42.46 40.53 1pwj s ILE 34 CO 0.02 0.00 1.34 -0.62 0.00 0.00 0.00 174.94 175.67 1pwj n GLU 35 N -1.21 2.90 0.01 2.79 1.02 -1.26 -4.38 120.64 120.51 1pwj n GLU 35 Ca -0.06 -2.45 -0.01 0.00 -0.02 0.00 0.00 57.16 54.63 1pwj n GLU 35 Cb 0.66 -1.56 -0.00 0.00 -0.02 0.00 0.00 31.44 30.51 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 -0.03 0.01 0.27 3.49 5.02 -1.26 -4.57 118.16 121.10 1pwj n LYS 36 Ca 0.16 0.01 0.18 0.00 -2.02 0.00 0.00 58.31 56.64 1pwj n LYS 36 Cb 0.66 -0.53 0.94 0.00 -0.02 0.00 0.00 35.03 36.09 1pwj n LYS 36 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1pwj h ASP 37 N -0.03 0.00 0.54 4.39 5.19 -1.99 -2.11 116.42 122.41 1pwj h ASP 37 Ca -0.01 0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 56.37 1pwj h ASP 37 Cb 0.72 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.24 1pwj h ASP 37 CO -0.01 0.00 -0.26 0.40 -3.12 0.00 0.00 179.24 176.25 1pwj h ILE 38 N 0.00 0.33 0.00 0.35 1.08 -1.83 -0.54 117.51 116.90 1pwj h ILE 38 Ca 0.04 -0.38 0.00 0.00 -0.39 0.00 0.00 64.86 64.13 1pwj h ILE 38 Cb 0.29 0.44 0.00 0.00 -3.07 0.00 0.00 36.82 34.48 1pwj h ILE 38 CO -0.00 0.05 0.00 0.00 -0.69 0.00 0.00 178.15 177.50 1pwj h ALA 39 N -0.74 1.00 0.18 1.87 0.00 -1.64 -1.50 119.26 118.43 1pwj h ALA 39 Ca -0.07 0.00 -0.31 0.00 0.00 0.00 0.00 54.91 54.53 1pwj h ALA 39 Cb 0.63 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.43 1pwj h ALA 39 CO 0.12 0.00 -1.50 0.00 0.00 0.00 0.00 179.25 177.87 1pwj h ALA 40 N 2.04 0.06 0.00 0.00 0.00 -1.23 -1.83 119.26 118.30 1pwj h ALA 40 Ca 0.00 -1.02 -0.04 0.00 0.00 0.00 0.00 54.91 53.86 1pwj h ALA 40 Cb 0.14 0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1pwj h ALA 40 CO 0.00 0.82 -0.17 -0.92 0.00 0.00 0.00 179.25 178.98 1pwj h TYR 41 N -0.05 0.00 0.12 0.00 5.03 -0.57 0.53 116.97 122.04 1pwj h TYR 41 Ca -0.29 0.00 -0.29 0.00 2.58 0.00 0.00 58.73 60.72 1pwj h TYR 41 Cb 1.97 0.00 -0.00 0.00 1.55 0.00 0.00 36.73 40.25 1pwj h TYR 41 CO 0.13 0.17 -1.50 0.82 -1.32 0.00 0.00 178.16 176.45 1pwj h ILE 42 N 0.00 0.98 -0.19 1.81 2.04 -1.39 -1.74 117.51 119.02 1pwj h ILE 42 Ca -0.00 -2.40 -0.17 0.00 1.00 0.00 0.00 64.86 63.28 1pwj h ILE 42 Cb 0.80 2.69 -0.00 0.00 -0.74 0.00 0.00 36.82 39.56 1pwj h ILE 42 CO 0.02 0.73 -0.59 0.50 0.00 0.00 0.00 178.15 178.82 1pwj h LYS 43 N -0.23 0.62 -0.01 2.37 3.11 -1.29 -2.11 116.57 119.03 1pwj h LYS 43 Ca -0.32 -0.41 -0.16 0.00 -2.81 0.00 0.00 60.65 56.95 1pwj h LYS 43 Cb 1.82 0.06 0.01 0.00 -1.00 0.00 0.00 32.23 33.12 1pwj h LYS 43 CO 0.07 1.03 -0.61 0.87 -2.81 0.00 0.00 179.45 178.00 1pwj h LYS 44 N 0.47 0.43 -0.58 1.90 1.57 -0.06 -2.14 116.57 118.14 1pwj h LYS 44 Ca 0.00 -0.45 -0.02 0.00 -1.87 0.00 0.00 60.65 58.31 1pwj h LYS 44 Cb 1.15 0.13 -0.03 0.00 0.08 0.00 0.00 32.23 33.56 1pwj h LYS 44 CO 0.11 1.11 0.29 1.49 -0.57 0.00 0.00 179.45 181.88 1pwj h GLU 45 N -0.07 0.82 -0.06 3.15 4.81 -1.35 -0.32 114.58 121.56 1pwj h GLU 45 Ca -0.07 -0.10 -0.24 0.00 -0.13 0.00 0.00 59.36 58.82 1pwj h GLU 45 Cb 1.32 -0.16 0.02 0.00 0.63 0.00 0.00 28.75 30.55 1pwj h GLU 45 CO 0.12 0.63 -0.88 0.74 -0.73 0.00 0.00 179.01 178.89 1pwj h PHE 46 N 0.82 1.00 0.00 0.92 -1.00 -1.43 -3.24 116.94 114.01 1pwj h PHE 46 Ca 0.20 -0.50 0.00 0.00 2.81 0.00 0.00 57.97 60.48 1pwj h PHE 46 Cb 0.08 -0.13 0.00 0.00 3.61 0.00 0.00 35.95 39.51 1pwj h PHE 46 CO 0.01 1.34 0.00 -0.25 -1.61 0.00 0.00 178.31 177.79 1pwj n ASP 47 N -3.94 0.72 -0.16 2.17 9.92 -0.81 -0.20 116.55 124.25 1pwj n ASP 47 Ca -0.10 0.61 0.10 0.00 -0.53 0.00 0.00 54.79 54.87 1pwj n ASP 47 Cb 0.80 -0.78 0.52 0.00 -0.64 0.00 0.00 41.12 41.02 1pwj n ASP 47 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 1pwj n LYS 48 N -2.21 1.22 0.00 -1.24 2.85 -0.16 -3.60 118.16 115.02 1pwj n LYS 48 Ca 0.04 -0.32 0.00 0.00 -1.05 0.00 0.00 58.31 56.98 1pwj n LYS 48 Cb 0.35 -1.33 0.00 0.00 -0.65 0.00 0.00 35.03 33.39 1pwj n LYS 48 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 1pwj n LYS 49 N -0.47 0.00 0.00 -1.58 5.02 -1.17 -4.88 118.16 115.08 1pwj n LYS 49 Ca 0.15 0.00 0.14 0.00 -2.02 0.00 0.00 58.31 56.58 1pwj n LYS 49 Cb 0.15 -0.10 0.76 0.00 -0.02 0.00 0.00 35.03 35.82 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 -1.98 0.00 -1.47 2.13 4.01 0.72 -5.02 117.16 115.56 1pwj n TYR 50 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 1pwj n TYR 50 Cb 0.00 -0.21 0.00 0.00 -0.31 0.00 0.00 39.34 38.82 1pwj n TYR 50 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1pwj n ASN 51 N -1.21 -8.01 -4.23 7.72 2.85 -1.24 -4.92 115.26 106.23 1pwj n ASN 51 Ca 0.16 1.24 -0.31 0.00 -0.11 0.00 0.00 54.58 55.56 1pwj n ASN 51 Cb 0.19 -4.42 0.19 0.00 1.24 0.00 0.00 39.78 36.98 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.65 -2.11 0.00 0.00 177.26 172.50 1pwj n PRO 52 N -1.15 -1.86 -4.06 1.20 -0.02 -1.26 -4.70 135.00 123.15 1pwj n PRO 52 Ca 0.00 -0.53 -0.32 0.00 -2.02 0.00 0.00 63.50 60.63 1pwj n PRO 52 Cb 0.07 -1.73 -0.15 0.00 -0.02 0.00 0.00 33.50 31.66 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 -2.23 2.04 0.39 3.45 -1.32 -1.26 -4.99 115.64 111.72 1pwj s THR 53 Ca 0.56 -1.46 0.08 0.00 -1.21 0.00 0.00 61.69 59.66 1pwj s THR 53 Cb -0.13 -2.13 -0.00 0.00 -1.51 0.00 0.00 72.50 68.73 1pwj s THR 53 CO 0.64 0.04 0.50 0.26 -2.21 0.00 0.00 174.62 173.85 1pwj s TRP 54 N 1.18 2.88 -0.29 9.09 0.52 -1.26 -1.42 118.94 129.63 1pwj s TRP 54 Ca -0.06 -0.36 0.02 0.00 0.02 0.00 0.00 56.10 55.71 1pwj s TRP 54 Cb -0.19 -2.21 0.16 0.00 -1.15 0.00 0.00 33.47 30.08 1pwj s TRP 54 CO -0.06 -0.23 0.40 -1.01 0.02 0.00 0.00 176.95 176.07 1pwj s HIS 55 N -2.32 -0.96 -0.11 -1.98 3.76 0.17 -4.90 115.29 108.95 1pwj s HIS 55 Ca 0.51 0.24 -0.19 0.00 -0.15 0.00 0.00 55.06 55.47 1pwj s HIS 55 Cb -0.09 -0.18 -0.04 0.00 1.11 0.00 0.00 32.58 33.38 1pwj s HIS 55 CO 0.31 -0.99 0.52 0.00 -0.85 0.00 0.00 174.74 173.74 1pwj s ILE 57 N 0.66 3.93 -0.39 0.00 -1.09 -0.69 -4.91 121.20 118.71 1pwj s ILE 57 Ca 0.28 -1.00 0.01 0.00 -2.23 0.00 0.00 60.65 57.71 1pwj s ILE 57 Cb -0.16 -2.86 0.14 0.00 -1.58 0.00 0.00 42.46 38.00 1pwj s ILE 57 CO 0.12 0.14 0.22 -0.69 -1.23 0.00 0.00 174.94 173.50 1pwj s VAL 58 N -1.28 0.77 0.00 2.92 1.01 -1.26 -2.05 120.40 120.51 1pwj s VAL 58 Ca 0.25 -2.12 0.00 0.00 0.00 0.00 0.00 61.98 60.11 1pwj s VAL 58 Cb -0.12 -1.55 0.00 0.00 0.00 0.00 0.00 36.38 34.71 1pwj s VAL 58 CO 0.17 -0.94 0.00 0.61 0.00 0.00 0.00 175.10 174.94 1pwj n GLY 59 N 3.81 -2.06 0.27 4.51 0.00 0.19 -4.95 105.19 106.97 1pwj n GLY 59 Ca 0.10 0.68 0.00 0.00 0.00 0.00 0.00 46.02 46.80 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 0.00 0.00 -0.66 1.61 1.74 -1.19 -2.10 116.66 116.05 1pwj n ARG 60 Ca 0.00 0.00 -0.03 0.00 -0.77 0.00 0.00 57.85 57.05 1pwj n ARG 60 Cb 0.00 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.41 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 -1.20 -0.38 0.00 0.55 2.04 -1.26 -4.72 115.26 110.29 1pwj n ASN 61 Ca 0.00 -1.28 0.01 0.00 -0.44 0.00 0.00 54.58 52.87 1pwj n ASN 61 Cb 0.00 0.11 0.05 0.00 -2.53 0.00 0.00 39.78 37.42 1pwj n ASN 61 CO 0.00 0.00 0.00 2.22 -0.44 0.00 0.00 177.26 179.04 1pwj n PHE 62 N 0.00 0.00 0.12 -2.53 -1.74 -1.26 -3.79 117.46 108.25 1pwj n PHE 62 Ca -0.11 0.00 -0.05 0.00 -0.56 0.00 0.00 57.45 56.74 1pwj n PHE 62 Cb 0.54 0.00 -0.02 0.00 1.52 0.00 0.00 39.48 41.51 1pwj n PHE 62 CO 0.00 0.00 0.00 0.78 -0.56 0.00 0.00 176.76 176.98 1pwj h GLY 63 N 2.29 -0.32 -1.45 4.97 0.00 -1.98 -3.48 103.07 103.11 1pwj h GLY 63 Ca 0.00 0.12 -0.03 0.00 0.00 0.00 0.00 47.33 47.42 1pwj h GLY 63 CO 0.00 -0.12 -0.05 1.44 0.00 0.00 0.00 176.54 177.81 1pwj n SER 64 N -3.03 -2.29 -2.65 0.19 7.64 -1.25 -4.99 113.62 107.24 1pwj n SER 64 Ca -0.04 -0.04 -0.03 0.00 1.01 0.00 0.00 58.87 59.77 1pwj n SER 64 Cb 0.12 -0.83 0.10 0.00 -1.01 0.00 0.00 64.21 62.59 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 -2.53 -0.11 -0.05 1.43 4.11 -1.26 -5.02 117.16 113.73 1pwj n TYR 65 Ca -0.00 -0.55 -0.05 0.00 -0.00 0.00 0.00 57.90 57.30 1pwj n TYR 65 Cb 0.51 1.07 -0.02 0.00 -0.00 0.00 0.00 39.34 40.90 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 1.02 0.92 -0.00 -3.48 0.31 -1.26 -4.62 118.33 111.23 1pwj n VAL 66 Ca -0.03 0.29 -0.04 0.00 -0.01 0.00 0.00 64.34 64.54 1pwj n VAL 66 Cb 0.74 -2.04 -0.11 0.00 -0.91 0.00 0.00 33.84 31.52 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 -3.73 1.39 0.24 2.52 -1.04 -1.26 -4.00 114.28 108.40 1pwj n THR 67 Ca -0.08 -0.75 0.17 0.00 -2.04 0.00 0.00 64.05 61.35 1pwj n THR 67 Cb 0.29 -0.87 0.76 0.00 -1.82 0.00 0.00 70.33 68.69 1pwj n THR 67 CO 0.00 0.00 0.00 -0.74 -0.64 0.00 0.00 175.07 173.69 1pwj h HIS 68 N 0.00 0.00 0.00 -1.42 6.17 -1.95 -2.74 115.15 115.21 1pwj h HIS 68 Ca -0.24 0.00 -0.01 0.00 0.71 0.00 0.00 60.37 60.83 1pwj h HIS 68 Cb 1.82 0.00 -0.00 0.00 2.52 0.00 0.00 27.41 31.74 1pwj h HIS 68 CO 0.00 0.00 -0.56 -0.85 0.71 0.00 0.00 177.93 177.23 1pwj n GLU 69 N -3.19 0.46 0.00 5.26 0.28 -1.26 -5.08 120.64 117.12 1pwj n GLU 69 Ca 0.02 0.52 0.00 0.00 -0.16 0.00 0.00 57.16 57.54 1pwj n GLU 69 Cb 0.50 -1.69 0.00 0.00 1.43 0.00 0.00 31.44 31.68 1pwj n GLU 69 CO 0.00 0.00 0.00 -2.37 -0.16 0.00 0.00 177.13 174.60 1pwj n THR 70 N -4.60 0.00 -2.09 3.84 5.66 -1.03 -4.37 114.28 111.68 1pwj n THR 70 Ca -0.08 0.00 -0.04 0.00 -3.05 0.00 0.00 64.05 60.88 1pwj n THR 70 Cb 0.29 0.00 -0.00 0.00 -1.55 0.00 0.00 70.33 69.07 1pwj n THR 70 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1pwj n LYS 71 N 0.00 0.31 -3.72 1.09 0.00 -1.26 -4.66 118.16 109.92 1pwj n LYS 71 Ca 0.00 -0.72 -0.28 0.00 -0.00 0.00 0.00 58.31 57.32 1pwj n LYS 71 Cb 0.00 0.43 -0.11 0.00 -0.00 0.00 0.00 35.03 35.35 1pwj n LYS 71 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.40 178.12 1pwj n HIS 72 N -0.35 3.32 -4.26 5.58 8.25 -1.26 -4.92 115.22 121.58 1pwj n HIS 72 Ca -0.17 -4.24 -0.22 0.00 -0.26 0.00 0.00 57.72 52.84 1pwj n HIS 72 Cb 0.62 -0.59 -0.12 0.00 1.12 0.00 0.00 29.99 31.02 1pwj n HIS 72 CO 0.00 0.00 0.00 -0.59 0.64 0.00 0.00 176.34 176.39 1pwj s PHE 73 N -1.82 1.60 -0.05 4.41 -0.71 -1.26 -1.54 117.98 118.61 1pwj s PHE 73 Ca 0.31 -0.45 0.01 0.00 -1.04 0.00 0.00 56.93 55.76 1pwj s PHE 73 Cb 0.03 -0.87 0.02 0.00 -1.21 0.00 0.00 43.02 40.99 1pwj s PHE 73 CO -0.11 0.17 -0.05 -1.50 -1.34 0.00 0.00 175.22 172.39 1pwj s ILE 74 N -1.39 0.61 -0.06 -4.49 2.07 0.35 -2.60 121.20 115.69 1pwj s ILE 74 Ca 0.05 -0.15 0.02 0.00 -1.41 0.00 0.00 60.65 59.17 1pwj s ILE 74 Cb -0.09 -0.64 -0.03 0.00 0.13 0.00 0.00 42.46 41.84 1pwj s ILE 74 CO 0.04 0.25 -0.11 -0.31 -1.91 0.00 0.00 174.94 172.89 1pwj s TYR 75 N 1.01 2.80 -0.28 3.50 2.02 -0.93 -1.49 117.35 123.97 1pwj s TYR 75 Ca -0.10 -0.14 -0.16 0.00 -0.37 0.00 0.00 57.07 56.31 1pwj s TYR 75 Cb -0.14 -1.68 0.10 0.00 -0.40 0.00 0.00 41.96 39.84 1pwj s TYR 75 CO -0.00 0.20 0.78 -0.59 -1.57 0.00 0.00 175.55 174.36 1pwj s PHE 76 N -0.64 -0.92 0.20 2.71 -0.12 -0.94 -4.10 117.98 114.17 1pwj s PHE 76 Ca 0.10 1.84 -0.08 0.00 -0.05 0.00 0.00 56.93 58.73 1pwj s PHE 76 Cb -0.11 0.55 -0.07 0.00 -0.63 0.00 0.00 43.02 42.76 1pwj s PHE 76 CO 0.01 -0.46 0.49 -0.47 -0.05 0.00 0.00 175.22 174.75 1pwj s TYR 77 N 1.59 3.44 -0.14 3.49 5.04 0.70 -2.10 117.35 129.37 1pwj s TYR 77 Ca -0.10 0.77 -0.08 0.00 -2.44 0.00 0.00 57.07 55.22 1pwj s TYR 77 Cb -0.05 -2.17 0.05 0.00 0.35 0.00 0.00 41.96 40.14 1pwj s TYR 77 CO -0.18 0.32 0.33 -0.51 -1.34 0.00 0.00 175.55 174.17 1pwj s LEU 78 N -2.79 0.17 0.00 6.97 1.43 -0.62 -1.82 118.68 122.02 1pwj s LEU 78 Ca 0.45 0.72 0.00 0.00 -1.03 0.00 0.00 54.13 54.27 1pwj s LEU 78 Cb -0.11 1.07 0.00 0.00 0.03 0.00 0.00 46.19 47.17 1pwj s LEU 78 CO 0.23 -0.18 0.00 0.61 0.23 0.00 0.00 176.35 177.24 1pwj n GLY 79 N 4.18 0.39 1.58 -3.19 0.00 -1.26 -0.65 105.19 106.24 1pwj n GLY 79 Ca -0.24 0.68 0.03 0.00 0.00 0.00 0.00 46.02 46.49 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 0.64 -3.75 1.61 0.00 -1.26 -4.59 117.38 110.02 1pwj n GLN 80 Ca 0.00 -2.51 -0.13 0.00 0.00 0.00 0.00 57.00 54.36 1pwj n GLN 80 Cb 0.00 -0.58 -0.11 0.00 0.00 0.00 0.00 30.24 29.55 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 -1.25 -0.01 -0.13 -0.39 1.01 0.17 -5.06 120.40 114.74 1pwj s VAL 81 Ca 0.34 0.03 -0.12 0.00 0.00 0.00 0.00 61.98 62.24 1pwj s VAL 81 Cb 0.38 -0.45 -0.05 0.00 0.00 0.00 0.00 36.38 36.26 1pwj s VAL 81 CO -0.13 0.01 0.24 0.00 0.00 0.00 0.00 175.10 175.23 1pwj s ALA 82 N 0.45 3.70 -0.05 5.51 0.00 -0.89 -1.59 121.76 128.89 1pwj s ALA 82 Ca -0.02 -0.51 0.06 0.00 0.00 0.00 0.00 51.96 51.48 1pwj s ALA 82 Cb -0.04 -2.24 -0.02 0.00 0.00 0.00 0.00 23.12 20.82 1pwj s ALA 82 CO -0.02 0.29 -0.21 0.42 0.00 0.00 0.00 175.76 176.24 1pwj s ILE 83 N -0.15 2.43 -0.27 0.00 1.01 -0.89 -0.63 121.20 122.70 1pwj s ILE 83 Ca 0.16 -0.95 -0.02 0.00 0.00 0.00 0.00 60.65 59.84 1pwj s ILE 83 Cb -0.13 -1.90 0.09 0.00 0.01 0.00 0.00 42.46 40.52 1pwj s ILE 83 CO 0.04 0.58 0.08 -1.48 0.00 0.00 0.00 174.94 174.16 1pwj s LEU 84 N -0.47 1.64 -0.45 2.97 2.34 -0.87 -2.21 118.68 121.63 1pwj s LEU 84 Ca 0.06 -1.31 -0.18 0.00 0.06 0.00 0.00 54.13 52.76 1pwj s LEU 84 Cb -0.12 -0.70 0.04 0.00 -0.56 0.00 0.00 46.19 44.85 1pwj s LEU 84 CO 0.01 -0.38 0.48 -0.22 -1.06 0.00 0.00 176.35 175.18 1pwj s LEU 85 N 1.77 4.97 0.01 1.48 2.96 -0.56 -1.71 118.68 127.60 1pwj s LEU 85 Ca 0.06 -0.79 0.03 0.00 -0.22 0.00 0.00 54.13 53.21 1pwj s LEU 85 Cb -0.17 -2.39 -0.01 0.00 0.50 0.00 0.00 46.19 44.12 1pwj s LEU 85 CO -0.21 -0.66 -0.10 0.72 -1.32 0.00 0.00 176.35 174.77 1pwj s PHE 86 N 2.21 0.88 0.13 5.38 -0.71 -0.90 -0.49 117.98 124.47 1pwj s PHE 86 Ca 0.12 -0.25 0.09 0.00 -1.04 0.00 0.00 56.93 55.86 1pwj s PHE 86 Cb -0.18 -0.55 -0.04 0.00 -1.21 0.00 0.00 43.02 41.04 1pwj s PHE 86 CO 0.13 -0.01 -0.23 -1.59 -1.34 0.00 0.00 175.22 172.18 1pwj s LYS 87 N -0.62 1.25 0.46 1.99 0.00 -0.59 0.41 119.74 122.64 1pwj s LYS 87 Ca 0.01 -1.27 0.01 0.00 0.00 0.00 0.00 55.97 54.72 1pwj s LYS 87 Cb -0.05 -1.56 0.00 0.00 0.00 0.00 0.00 37.83 36.22 1pwj s LYS 87 CO 0.00 0.36 0.68 -1.54 0.00 0.00 0.00 175.35 174.84 1pwj s SER 88 N -2.11 5.76 0.00 0.03 1.04 -0.51 -4.22 113.70 113.69 1pwj s SER 88 Ca 0.11 0.21 0.00 0.00 0.48 0.00 0.00 55.95 56.75 1pwj s SER 88 Cb -0.09 -1.41 0.00 0.00 0.10 0.00 0.00 66.02 64.62 1pwj s SER 88 CO 0.05 -0.75 0.00 0.61 0.98 0.00 0.00 173.24 174.13