#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 -1.01 -0.55 7.83 0.15 -1.26 -5.05 113.70 113.82 1pwj s SER 2 Ca 0.00 1.51 -0.03 0.00 0.70 0.00 0.00 55.95 58.13 1pwj s SER 2 Cb 0.00 1.80 0.17 0.00 -1.71 0.00 0.00 66.02 66.28 1pwj s SER 2 CO 0.00 -0.23 2.46 -0.67 1.20 0.00 0.00 173.24 176.00 1pwj n ASP 3 N 4.87 6.81 -1.17 5.45 2.03 -1.26 -4.85 116.55 128.42 1pwj n ASP 3 Ca -0.16 -3.38 -0.00 0.00 0.52 0.00 0.00 54.79 51.77 1pwj n ASP 3 Cb 0.54 -1.16 -0.00 0.00 -0.72 0.00 0.00 41.12 39.78 1pwj n ASP 3 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1pwj n ARG 4 N 0.36 -0.43 -0.55 -0.67 1.74 -1.26 -4.70 116.66 111.15 1pwj n ARG 4 Ca 0.49 0.77 0.07 0.00 -0.77 0.00 0.00 57.85 58.40 1pwj n ARG 4 Cb 0.49 -0.91 0.18 0.00 -1.02 0.00 0.00 32.46 31.19 1pwj n ARG 4 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1pwj n LYS 5 N 0.15 1.38 0.00 5.56 4.81 -1.26 -1.60 118.16 127.19 1pwj n LYS 5 Ca -0.00 -3.01 0.00 0.00 -0.87 0.00 0.00 58.31 54.42 1pwj n LYS 5 Cb 0.01 -1.45 0.00 0.00 0.02 0.00 0.00 35.03 33.60 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1pwj n ALA 6 N -1.05 0.00 -3.40 3.14 0.00 -1.20 -4.71 120.51 113.30 1pwj n ALA 6 Ca 0.17 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.48 1pwj n ALA 6 Cb 0.71 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 20.07 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 0.00 -0.49 -0.33 0.00 1.01 -0.60 -4.97 120.40 115.02 1pwj s VAL 7 Ca 0.00 -0.16 -0.24 0.00 0.00 0.00 0.00 61.98 61.58 1pwj s VAL 7 Cb 0.00 -0.81 0.01 0.00 0.00 0.00 0.00 36.38 35.58 1pwj s VAL 7 CO 0.00 -0.21 0.83 -0.63 0.00 0.00 0.00 175.10 175.09 1pwj s ILE 8 N 2.45 4.73 0.03 2.22 1.01 -1.26 -0.21 121.20 130.17 1pwj s ILE 8 Ca 0.10 1.13 0.07 0.00 0.00 0.00 0.00 60.65 61.95 1pwj s ILE 8 Cb -0.15 -4.21 -0.23 0.00 0.01 0.00 0.00 42.46 37.88 1pwj s ILE 8 CO -0.18 -0.36 0.96 0.11 0.00 0.00 0.00 174.94 175.46 1pwj h LYS 9 N 8.28 0.04 -0.49 2.79 6.56 -1.95 -3.46 116.57 128.34 1pwj h LYS 9 Ca -0.24 -0.08 0.22 0.00 -1.06 0.00 0.00 60.65 59.49 1pwj h LYS 9 Cb 1.09 0.03 -0.22 0.00 -0.57 0.00 0.00 32.23 32.56 1pwj h LYS 9 CO 0.92 0.82 0.13 1.21 -2.06 0.00 0.00 179.45 180.47 1pwj s ASN 10 N -6.51 -0.54 -0.25 0.86 3.84 -1.26 -5.13 114.94 105.95 1pwj s ASN 10 Ca -0.03 0.42 -0.01 0.00 0.21 0.00 0.00 52.86 53.44 1pwj s ASN 10 Cb 0.09 1.49 0.08 0.00 -0.55 0.00 0.00 41.25 42.35 1pwj s ASN 10 CO 0.83 -0.10 0.05 0.00 -2.79 0.00 0.00 177.10 175.08 1pwj s ALA 11 N 2.82 1.38 -1.56 1.71 0.00 -1.26 -2.79 121.76 122.06 1pwj s ALA 11 Ca 0.01 -1.20 0.27 0.00 0.00 0.00 0.00 51.96 51.04 1pwj s ALA 11 Cb -0.10 -1.40 1.42 0.00 0.00 0.00 0.00 23.12 23.05 1pwj s ALA 11 CO -0.13 -1.38 1.93 -0.40 0.00 0.00 0.00 175.76 175.78 1pwj n ASP 12 N 4.91 0.00 -4.80 0.00 5.75 -1.22 -4.83 116.55 116.35 1pwj n ASP 12 Ca -0.07 -0.27 -0.30 0.00 -0.01 0.00 0.00 54.79 54.14 1pwj n ASP 12 Cb 0.45 -0.22 0.10 0.00 -1.03 0.00 0.00 41.12 40.41 1pwj n ASP 12 CO 0.00 0.00 0.00 -0.32 -0.11 0.00 0.00 177.20 176.77 1pwj s MET 13 N -2.44 1.91 0.00 0.11 1.75 -0.43 -4.83 119.30 115.37 1pwj s MET 13 Ca 0.29 0.57 0.00 0.00 -1.25 0.00 0.00 55.69 55.30 1pwj s MET 13 Cb 0.18 -1.90 0.00 0.00 2.84 0.00 0.00 34.83 35.95 1pwj s MET 13 CO 0.39 -1.73 0.00 -1.13 -0.65 0.00 0.00 175.02 171.90 1pwj n SER 14 N -3.49 0.00 0.00 1.11 3.41 -1.26 -4.96 113.62 108.42 1pwj n SER 14 Ca 0.07 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 1pwj n SER 14 Cb 0.57 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.52 1pwj n SER 14 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1pwj n GLU 15 N 0.00 0.00 0.15 4.33 1.02 -1.26 -4.91 120.64 119.96 1pwj n GLU 15 Ca 0.00 0.00 0.17 0.00 -0.02 0.00 0.00 57.16 57.31 1pwj n GLU 15 Cb 0.00 0.00 0.75 0.00 -0.02 0.00 0.00 31.44 32.17 1pwj n GLU 15 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 1pwj h ASP 16 N 0.00 0.00 1.29 1.62 5.19 -1.99 0.30 116.42 122.83 1pwj h ASP 16 Ca 0.00 0.00 -0.10 0.00 -0.62 0.00 0.00 57.03 56.31 1pwj h ASP 16 Cb 0.00 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.50 1pwj h ASP 16 CO 0.00 0.00 -0.47 0.24 -3.12 0.00 0.00 179.24 175.89 1pwj h MET 17 N 0.00 0.00 0.01 3.56 2.86 -1.95 0.76 114.93 120.17 1pwj h MET 17 Ca 0.13 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.77 1pwj h MET 17 Cb 0.59 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.25 1pwj h MET 17 CO -0.00 0.47 -0.00 1.96 1.06 0.00 0.00 176.91 180.40 1pwj h GLN 18 N 0.00 -0.01 0.02 1.72 1.08 -0.78 0.55 115.11 117.69 1pwj h GLN 18 Ca -0.00 0.00 -0.21 0.00 -1.45 0.00 0.00 58.65 56.98 1pwj h GLN 18 Cb 1.25 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.67 1pwj h GLN 18 CO 0.06 0.26 -0.96 0.37 -0.95 0.00 0.00 178.83 177.62 1pwj h GLN 19 N -0.29 0.16 0.01 1.46 4.15 -1.45 -2.54 115.11 116.61 1pwj h GLN 19 Ca -0.00 -0.21 -0.00 0.00 0.77 0.00 0.00 58.65 59.21 1pwj h GLN 19 Cb 0.28 0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.04 1pwj h GLN 19 CO 0.00 1.00 -0.01 0.22 -1.93 0.00 0.00 178.83 178.11 1pwj h ASP 20 N 0.08 -0.01 -0.23 -0.69 1.82 0.60 -2.41 116.42 115.56 1pwj h ASP 20 Ca -0.05 -0.65 0.00 0.00 -0.39 0.00 0.00 57.03 55.94 1pwj h ASP 20 Cb 1.63 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 41.63 1pwj h ASP 20 CO 0.14 0.66 0.15 0.00 -1.61 0.00 0.00 179.24 178.58 1pwj h ALA 21 N 0.26 0.29 0.09 -0.78 0.00 -0.01 0.83 119.26 119.95 1pwj h ALA 21 Ca -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1pwj h ALA 21 Cb 0.67 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 1pwj h ALA 21 CO 0.00 -0.24 -0.09 0.28 0.00 0.00 0.00 179.25 179.20 1pwj h VAL 22 N 0.30 0.79 0.00 0.00 2.07 -1.55 0.34 116.25 118.20 1pwj h VAL 22 Ca 0.09 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.52 1pwj h VAL 22 Cb -0.03 0.79 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 1pwj h VAL 22 CO -0.03 0.00 -0.43 0.44 0.02 0.00 0.00 177.57 177.58 1pwj h ASP 23 N -0.21 0.00 0.37 0.57 5.19 -1.29 0.11 116.42 121.16 1pwj h ASP 23 Ca 0.01 0.00 -0.14 0.00 -0.62 0.00 0.00 57.03 56.28 1pwj h ASP 23 Cb 0.20 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.70 1pwj h ASP 23 CO -0.03 0.43 -0.57 0.00 -3.12 0.00 0.00 179.24 175.95 1pwj h ALA 25 N 1.25 0.64 0.11 0.00 0.00 0.15 -0.86 119.26 120.55 1pwj h ALA 25 Ca -0.00 -0.54 -0.16 0.00 0.00 0.00 0.00 54.91 54.21 1pwj h ALA 25 Cb 1.05 -0.05 0.02 0.00 0.00 0.00 0.00 17.79 18.81 1pwj h ALA 25 CO 0.09 0.71 -0.70 1.15 0.00 0.00 0.00 179.25 180.50 1pwj h THR 26 N 0.00 1.54 0.00 0.00 2.02 -0.47 -1.99 112.91 114.00 1pwj h THR 26 Ca -0.02 -2.47 -0.09 0.00 0.77 0.00 0.00 66.41 64.60 1pwj h THR 26 Cb 1.44 3.17 -0.01 0.00 -1.74 0.00 0.00 68.15 71.00 1pwj h THR 26 CO 0.07 0.69 -0.42 1.56 0.37 0.00 0.00 175.52 177.80 1pwj h GLN 27 N -0.41 0.00 0.05 6.66 4.20 -0.45 -1.98 115.11 123.17 1pwj h GLN 27 Ca -0.12 0.00 -0.28 0.00 0.06 0.00 0.00 58.65 58.31 1pwj h GLN 27 Cb 1.54 0.00 0.02 0.00 0.30 0.00 0.00 27.48 29.34 1pwj h GLN 27 CO 0.13 0.42 -1.13 0.00 -0.67 0.00 0.00 178.83 177.58 1pwj h ALA 28 N 1.58 0.07 -0.04 3.87 0.00 -1.21 0.11 119.26 123.64 1pwj h ALA 28 Ca -0.00 -0.73 -0.16 0.00 0.00 0.00 0.00 54.91 54.02 1pwj h ALA 28 Cb 0.98 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1pwj h ALA 28 CO 0.05 0.69 -0.68 1.98 0.00 0.00 0.00 179.25 181.30 1pwj h MET 29 N 0.35 0.19 0.12 0.00 1.85 -1.31 0.20 114.93 116.33 1pwj h MET 29 Ca -0.15 -0.15 -0.17 0.00 -0.61 0.00 0.00 59.70 58.62 1pwj h MET 29 Cb 1.79 0.03 0.02 0.00 0.43 0.00 0.00 31.60 33.86 1pwj h MET 29 CO 0.22 0.79 -0.76 1.05 -0.40 0.00 0.00 176.91 177.82 1pwj h GLU 30 N 0.13 0.25 0.00 0.39 4.11 -1.42 -3.28 114.58 114.77 1pwj h GLU 30 Ca -0.01 -0.43 -0.01 0.00 0.07 0.00 0.00 59.36 58.97 1pwj h GLU 30 Cb 1.21 0.16 -0.00 0.00 0.50 0.00 0.00 28.75 30.62 1pwj h GLU 30 CO 0.10 1.21 -0.05 -0.22 0.07 0.00 0.00 179.01 180.12 1pwj h LYS 31 N -0.46 0.00 -3.39 1.06 1.63 -1.01 -3.43 116.57 110.97 1pwj h LYS 31 Ca -0.14 0.00 -0.24 0.00 -0.85 0.00 0.00 60.65 59.42 1pwj h LYS 31 Cb 1.56 0.00 -0.31 0.00 -0.60 0.00 0.00 32.23 32.89 1pwj h LYS 31 CO 0.12 0.05 -0.63 0.71 -3.45 0.00 0.00 179.45 176.25 1pwj s TYR 32 N -3.62 -0.10 -0.42 1.91 2.02 0.70 -5.03 117.35 112.81 1pwj s TYR 32 Ca 0.02 0.34 0.05 0.00 -0.37 0.00 0.00 57.07 57.10 1pwj s TYR 32 Cb 0.09 -0.08 0.64 0.00 -0.40 0.00 0.00 41.96 42.21 1pwj s TYR 32 CO 0.58 -0.11 1.82 0.09 -1.57 0.00 0.00 175.55 176.36 1pwj n ASN 33 N 3.84 3.48 -4.70 2.29 5.03 -1.26 -3.93 115.26 120.02 1pwj n ASN 33 Ca -0.22 -3.65 -0.25 0.00 0.87 0.00 0.00 54.58 51.33 1pwj n ASN 33 Cb 0.54 -0.80 -0.08 0.00 -1.02 0.00 0.00 39.78 38.42 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.63 -1.83 0.00 0.00 177.26 174.80 1pwj s ILE 34 N -3.29 2.35 -0.22 2.41 1.01 -1.26 -5.05 121.20 117.15 1pwj s ILE 34 Ca 0.54 -1.79 0.16 0.00 0.00 0.00 0.00 60.65 59.56 1pwj s ILE 34 Cb 0.46 -2.96 0.44 0.00 0.01 0.00 0.00 42.46 40.42 1pwj s ILE 34 CO 0.09 -0.05 1.34 -1.84 0.00 0.00 0.00 174.94 174.48 1pwj n GLU 35 N -1.14 2.56 0.00 2.79 0.28 -1.26 -4.39 120.64 119.49 1pwj n GLU 35 Ca -0.02 -2.68 0.00 0.00 -0.16 0.00 0.00 57.16 54.29 1pwj n GLU 35 Cb 0.64 -1.70 0.00 0.00 1.43 0.00 0.00 31.44 31.81 1pwj n GLU 35 CO 0.00 0.00 0.00 0.36 -0.16 0.00 0.00 177.13 177.33 1pwj n LYS 36 N -0.63 0.00 0.21 3.44 2.85 -1.26 -4.67 118.16 118.10 1pwj n LYS 36 Ca 0.19 0.00 0.15 0.00 -1.05 0.00 0.00 58.31 57.60 1pwj n LYS 36 Cb 0.78 -0.63 0.64 0.00 -0.65 0.00 0.00 35.03 35.17 1pwj n LYS 36 CO 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 177.40 177.73 1pwj h ASP 37 N 0.00 0.00 0.09 -5.58 3.04 -2.00 -2.87 116.42 109.11 1pwj h ASP 37 Ca 0.00 0.00 -0.00 0.00 -3.24 0.00 0.00 57.03 53.79 1pwj h ASP 37 Cb 0.70 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.99 1pwj h ASP 37 CO 0.00 0.00 -0.04 0.40 -2.04 0.00 0.00 179.24 177.56 1pwj h ILE 38 N 0.00 1.14 0.00 4.15 1.08 -1.84 -1.12 117.51 120.92 1pwj h ILE 38 Ca 0.00 -1.02 -0.01 0.00 -0.39 0.00 0.00 64.86 63.44 1pwj h ILE 38 Cb 0.35 1.78 -0.00 0.00 -3.07 0.00 0.00 36.82 35.87 1pwj h ILE 38 CO 0.00 0.24 -0.04 0.00 -0.69 0.00 0.00 178.15 177.66 1pwj h ALA 39 N 0.22 1.15 0.21 1.87 0.00 -1.78 -1.63 119.26 119.30 1pwj h ALA 39 Ca -0.01 -0.04 -0.33 0.00 0.00 0.00 0.00 54.91 54.53 1pwj h ALA 39 Cb 0.49 -0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.30 1pwj h ALA 39 CO 0.02 0.05 -1.52 0.00 0.00 0.00 0.00 179.25 177.80 1pwj h ALA 40 N 1.96 -0.02 0.00 0.00 0.00 -1.40 -0.78 119.26 119.02 1pwj h ALA 40 Ca -0.00 -0.95 -0.07 0.00 0.00 0.00 0.00 54.91 53.89 1pwj h ALA 40 Cb 0.22 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1pwj h ALA 40 CO 0.01 0.85 -0.33 -0.92 0.00 0.00 0.00 179.25 178.85 1pwj h TYR 41 N 0.12 0.00 0.13 0.00 5.03 -0.65 0.67 116.97 122.27 1pwj h TYR 41 Ca -0.26 0.00 -0.25 0.00 2.58 0.00 0.00 58.73 60.80 1pwj h TYR 41 Cb 2.12 0.00 0.01 0.00 1.55 0.00 0.00 36.73 40.40 1pwj h TYR 41 CO 0.11 0.33 -1.24 0.82 -1.32 0.00 0.00 178.16 176.86 1pwj h ILE 42 N 0.00 1.18 -0.31 1.81 2.04 -1.37 -2.37 117.51 118.50 1pwj h ILE 42 Ca -0.00 -2.45 -0.10 0.00 1.00 0.00 0.00 64.86 63.31 1pwj h ILE 42 Cb 0.78 2.87 -0.01 0.00 -0.74 0.00 0.00 36.82 39.72 1pwj h ILE 42 CO 0.04 0.71 -0.22 0.50 0.00 0.00 0.00 178.15 179.18 1pwj h LYS 43 N -0.31 0.59 0.56 2.37 3.64 -1.04 -2.45 116.57 119.93 1pwj h LYS 43 Ca -0.25 -0.22 -0.03 0.00 -1.27 0.00 0.00 60.65 58.88 1pwj h LYS 43 Cb 1.74 -0.04 0.01 0.00 -0.41 0.00 0.00 32.23 33.53 1pwj h LYS 43 CO 0.09 0.77 -0.27 -0.22 -2.27 0.00 0.00 179.45 177.55 1pwj h LYS 44 N 0.52 -0.73 -0.44 1.90 1.63 0.26 -0.67 116.57 119.05 1pwj h LYS 44 Ca 0.08 0.05 0.09 0.00 -0.85 0.00 0.00 60.65 60.02 1pwj h LYS 44 Cb 0.67 0.17 -0.09 0.00 -0.60 0.00 0.00 32.23 32.37 1pwj h LYS 44 CO 0.05 -0.48 -0.20 0.93 -3.45 0.00 0.00 179.45 176.30 1pwj h GLU 45 N -1.20 -0.11 -0.06 1.90 4.39 -1.47 0.36 114.58 118.40 1pwj h GLU 45 Ca -0.08 0.01 -0.09 0.00 0.34 0.00 0.00 59.36 59.54 1pwj h GLU 45 Cb 0.58 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.25 1pwj h GLU 45 CO 0.13 -0.07 -0.36 0.74 -1.16 0.00 0.00 179.01 178.28 1pwj h PHE 46 N -0.11 0.14 0.00 4.33 -1.00 -1.54 -0.06 116.94 118.70 1pwj h PHE 46 Ca 0.21 -0.03 -0.09 0.00 2.81 0.00 0.00 57.97 60.87 1pwj h PHE 46 Cb 0.44 -0.03 -0.01 0.00 3.61 0.00 0.00 35.95 39.95 1pwj h PHE 46 CO -0.46 0.48 -0.43 0.22 -1.61 0.00 0.00 178.31 176.51 1pwj h ASP 47 N 0.11 0.00 0.76 2.17 1.82 0.57 0.36 116.42 122.21 1pwj h ASP 47 Ca 0.01 0.00 -0.14 0.00 -0.39 0.00 0.00 57.03 56.51 1pwj h ASP 47 Cb 0.69 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.68 1pwj h ASP 47 CO 0.05 0.43 -1.34 1.17 -1.61 0.00 0.00 179.24 177.94 1pwj n LYS 48 N -3.49 0.62 -0.09 0.28 3.00 0.11 -2.65 118.16 115.93 1pwj n LYS 48 Ca 0.00 0.21 -0.11 0.00 -0.00 0.00 0.00 58.31 58.41 1pwj n LYS 48 Cb 0.56 -1.81 -0.04 0.00 0.00 0.00 0.00 35.03 33.74 1pwj n LYS 48 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 1pwj n LYS 49 N -2.85 0.51 -0.55 1.64 4.76 -0.07 -4.49 118.16 117.11 1pwj n LYS 49 Ca -0.08 0.36 0.06 0.00 -2.87 0.00 0.00 58.31 55.78 1pwj n LYS 49 Cb 0.79 -1.56 0.28 0.00 -1.84 0.00 0.00 35.03 32.71 1pwj n LYS 49 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 1pwj n TYR 50 N -4.49 1.31 -1.44 2.13 4.01 0.12 -5.05 117.16 113.76 1pwj n TYR 50 Ca -0.18 -0.49 0.17 0.00 -0.16 0.00 0.00 57.90 57.24 1pwj n TYR 50 Cb 0.49 -0.29 -0.09 0.00 -0.31 0.00 0.00 39.34 39.14 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 0.65 -7.76 -4.62 7.72 4.13 -1.06 -4.89 115.26 109.44 1pwj n ASN 51 Ca 0.20 1.39 -0.28 0.00 1.68 0.00 0.00 54.58 57.57 1pwj n ASN 51 Cb 0.81 -4.92 0.20 0.00 -1.54 0.00 0.00 39.78 34.33 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.84 0.28 0.00 0.00 177.26 174.70 1pwj s PRO 52 N -4.27 0.02 -0.29 3.52 0.02 -1.19 -4.40 135.00 128.42 1pwj s PRO 52 Ca 0.00 0.52 0.02 0.00 0.02 0.00 0.00 61.00 61.55 1pwj s PRO 52 Cb 0.00 -1.69 0.08 0.00 0.02 0.00 0.00 34.50 32.91 1pwj s PRO 52 CO 0.00 -3.01 0.01 0.99 -0.33 0.00 0.00 177.00 174.66 1pwj s THR 53 N -2.88 1.71 0.07 0.99 2.01 -1.26 -4.96 115.64 111.31 1pwj s THR 53 Ca 0.66 -1.67 0.01 0.00 0.31 0.00 0.00 61.69 61.01 1pwj s THR 53 Cb -0.20 -2.11 0.01 0.00 0.01 0.00 0.00 72.50 70.22 1pwj s THR 53 CO 0.59 -0.37 0.09 0.79 -0.69 0.00 0.00 174.62 175.03 1pwj n TRP 54 N 4.54 -2.92 -2.65 4.92 7.02 -1.26 -2.24 117.44 124.85 1pwj n TRP 54 Ca -0.05 -0.24 -0.00 0.00 -1.02 0.00 0.00 57.50 56.18 1pwj n TRP 54 Cb 0.43 -0.06 0.02 0.00 -2.42 0.00 0.00 31.31 29.28 1pwj n TRP 54 CO 0.00 0.00 0.00 -1.58 -2.02 0.00 0.00 177.69 174.09 1pwj s HIS 55 N 0.58 -0.00 0.66 -5.99 2.46 -1.03 -4.87 115.29 107.09 1pwj s HIS 55 Ca 0.07 -0.00 -0.16 0.00 0.47 0.00 0.00 55.06 55.44 1pwj s HIS 55 Cb -0.01 0.00 -0.00 0.00 -0.13 0.00 0.00 32.58 32.44 1pwj s HIS 55 CO 0.04 -0.00 1.16 0.00 -2.47 0.00 0.00 174.74 173.47 1pwj s ILE 57 N -2.03 2.37 -0.61 0.00 -1.09 0.22 -4.81 121.20 115.26 1pwj s ILE 57 Ca 0.72 -0.98 0.05 0.00 -2.23 0.00 0.00 60.65 58.21 1pwj s ILE 57 Cb -0.25 -1.87 0.32 0.00 -1.58 0.00 0.00 42.46 39.08 1pwj s ILE 57 CO 0.39 0.58 0.92 0.55 -1.23 0.00 0.00 174.94 176.16 1pwj n VAL 58 N 2.54 3.00 0.00 2.92 3.14 -1.26 -2.06 118.33 126.61 1pwj n VAL 58 Ca -0.17 -5.52 0.00 0.00 -2.96 0.00 0.00 64.34 55.70 1pwj n VAL 58 Cb 0.52 -1.57 0.00 0.00 -1.06 0.00 0.00 33.84 31.73 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 0.02 -1.19 2.03 7.55 0.00 -0.07 -4.96 105.19 108.57 1pwj n GLY 59 Ca 0.31 0.59 0.00 0.00 0.00 0.00 0.00 46.02 46.92 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 -0.47 1.61 1.74 -1.19 0.11 116.66 118.47 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 -2.98 0.00 0.00 0.55 2.04 -1.26 -4.80 115.26 108.81 1pwj n ASN 61 Ca 0.00 -1.15 0.03 0.00 -0.44 0.00 0.00 54.58 53.02 1pwj n ASN 61 Cb 0.00 -0.03 0.17 0.00 -2.53 0.00 0.00 39.78 37.39 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 -3.03 -2.53 1.16 -1.26 -3.22 117.46 108.58 1pwj n PHE 62 Ca 0.00 0.00 -0.18 0.00 -1.87 0.00 0.00 57.45 55.40 1pwj n PHE 62 Cb 0.53 0.00 -0.02 0.00 -1.61 0.00 0.00 39.48 38.38 1pwj n PHE 62 CO 0.00 0.00 0.00 0.41 -1.87 0.00 0.00 176.76 175.30 1pwj n GLY 63 N -0.19 3.64 2.50 4.97 0.00 -1.26 -4.98 105.19 109.87 1pwj n GLY 63 Ca 0.04 -1.83 -0.12 0.00 0.00 0.00 0.00 46.02 44.11 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 0.11 3.26 -2.24 1.61 7.64 -1.20 -4.44 113.62 118.36 1pwj n SER 64 Ca 0.24 -2.12 -0.28 0.00 1.01 0.00 0.00 58.87 57.72 1pwj n SER 64 Cb 0.65 -0.83 0.12 0.00 -1.01 0.00 0.00 64.21 63.14 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 3.64 3.04 1.07 1.43 4.02 -1.26 -4.34 117.16 124.76 1pwj n TYR 65 Ca 0.28 -2.39 0.12 0.00 -0.01 0.00 0.00 57.90 55.90 1pwj n TYR 65 Cb 0.25 -1.18 0.13 0.00 -0.02 0.00 0.00 39.34 38.52 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 176.86 176.13 1pwj n VAL 66 N -0.95 0.00 -0.02 -0.72 0.31 -1.26 -4.31 118.33 111.37 1pwj n VAL 66 Ca 0.59 -0.40 -0.01 0.00 -0.01 0.00 0.00 64.34 64.51 1pwj n VAL 66 Cb 1.13 1.29 -0.04 0.00 -0.91 0.00 0.00 33.84 35.31 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 0.81 0.24 -0.02 2.52 -1.04 -1.26 -3.81 114.28 111.71 1pwj n THR 67 Ca 0.13 -0.17 0.24 0.00 -2.04 0.00 0.00 64.05 62.21 1pwj n THR 67 Cb 0.53 -0.59 0.69 0.00 -1.82 0.00 0.00 70.33 69.15 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 -1.84 -3.39 115.15 108.50 1pwj h HIS 68 Ca -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.28 1pwj h HIS 68 Cb 1.03 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.44 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 -3.72 0.00 0.00 2.45 0.28 -1.26 -4.98 120.64 113.41 1pwj n GLU 69 Ca 0.13 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.13 1pwj n GLU 69 Cb 0.87 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.74 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 -1.25 0.19 114.28 116.02 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 -0.56 0.00 0.00 -1.82 0.00 0.00 70.33 67.95 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 -0.72 0.00 -3.43 -2.82 4.01 -1.25 -4.67 118.16 109.28 1pwj n LYS 71 Ca 0.00 0.00 -0.28 0.00 -0.51 0.00 0.00 58.31 57.52 1pwj n LYS 71 Cb 0.00 -2.02 -0.11 0.00 -0.51 0.00 0.00 35.03 32.39 1pwj n LYS 71 CO 0.00 0.00 0.00 -1.58 -1.11 0.00 0.00 177.40 174.71 1pwj s HIS 72 N -2.06 1.09 0.13 2.13 2.46 -1.26 -5.03 115.29 112.74 1pwj s HIS 72 Ca 0.00 -2.18 0.01 0.00 0.47 0.00 0.00 55.06 53.36 1pwj s HIS 72 Cb 0.00 -1.00 0.01 0.00 -0.13 0.00 0.00 32.58 31.46 1pwj s HIS 72 CO 0.00 -0.82 0.09 1.97 -2.47 0.00 0.00 174.74 173.51 1pwj n PHE 73 N 3.14 -1.20 -3.30 3.88 1.16 -1.26 -2.39 117.46 117.49 1pwj n PHE 73 Ca 0.24 -0.55 0.03 0.00 -1.87 0.00 0.00 57.45 55.30 1pwj n PHE 73 Cb 0.44 -0.10 -0.02 0.00 -1.61 0.00 0.00 39.48 38.19 1pwj n PHE 73 CO 0.00 0.00 0.00 -1.50 -1.87 0.00 0.00 176.76 173.39 1pwj s ILE 74 N -0.69 -0.95 0.13 1.97 2.07 0.28 -1.32 121.20 122.70 1pwj s ILE 74 Ca 0.07 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.33 1pwj s ILE 74 Cb -0.01 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.55 1pwj s ILE 74 CO 0.04 0.00 0.24 -0.31 -1.91 0.00 0.00 174.94 173.01 1pwj s TYR 75 N 2.86 3.44 -0.29 3.50 1.51 -1.12 -0.41 117.35 126.85 1pwj s TYR 75 Ca 0.12 0.13 -0.23 0.00 -1.01 0.00 0.00 57.07 56.07 1pwj s TYR 75 Cb -0.14 -1.66 0.14 0.00 -0.11 0.00 0.00 41.96 40.19 1pwj s TYR 75 CO -0.20 0.53 1.09 -0.59 -1.11 0.00 0.00 175.55 175.27 1pwj s PHE 76 N -1.68 -0.42 -0.08 2.71 -0.12 -0.45 -4.35 117.98 113.59 1pwj s PHE 76 Ca 0.34 0.96 -0.15 0.00 -0.05 0.00 0.00 56.93 58.03 1pwj s PHE 76 Cb -0.11 0.37 -0.05 0.00 -0.63 0.00 0.00 43.02 42.60 1pwj s PHE 76 CO 0.27 -0.20 0.40 -0.47 -0.05 0.00 0.00 175.22 175.17 1pwj s TYR 77 N 0.47 3.59 -0.07 3.49 5.04 0.71 -1.98 117.35 128.59 1pwj s TYR 77 Ca 0.01 0.85 0.01 0.00 -2.44 0.00 0.00 57.07 55.49 1pwj s TYR 77 Cb -0.05 -2.38 0.02 0.00 0.35 0.00 0.00 41.96 39.90 1pwj s TYR 77 CO -0.10 0.39 -0.07 -0.51 -1.34 0.00 0.00 175.55 173.92 1pwj s LEU 78 N -0.13 1.25 0.00 6.97 1.43 -0.93 -1.56 118.68 125.71 1pwj s LEU 78 Ca 0.22 -0.21 0.00 0.00 -1.03 0.00 0.00 54.13 53.11 1pwj s LEU 78 Cb -0.15 -0.66 0.00 0.00 0.03 0.00 0.00 46.19 45.41 1pwj s LEU 78 CO 0.10 -0.07 0.00 0.61 0.23 0.00 0.00 176.35 177.22 1pwj n GLY 79 N 4.42 1.70 2.55 -3.19 0.00 -0.63 -1.45 105.19 108.59 1pwj n GLY 79 Ca -0.18 0.45 -0.19 0.00 0.00 0.00 0.00 46.02 46.10 1pwj n GLY 79 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1pwj n GLN 80 N 1.32 2.46 -3.63 1.61 1.13 -1.26 -4.86 117.38 114.14 1pwj n GLN 80 Ca 0.00 -3.97 -0.13 0.00 -1.94 0.00 0.00 57.00 50.97 1pwj n GLN 80 Cb 0.00 -1.82 -0.07 0.00 0.11 0.00 0.00 30.24 28.46 1pwj n GLN 80 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 1pwj s VAL 81 N -4.49 0.00 0.05 5.09 1.01 -0.53 -5.12 120.40 116.41 1pwj s VAL 81 Ca 0.39 0.00 -0.26 0.00 0.00 0.00 0.00 61.98 62.11 1pwj s VAL 81 Cb 0.42 -1.00 -0.05 0.00 0.00 0.00 0.00 36.38 35.75 1pwj s VAL 81 CO -0.09 0.00 0.80 0.00 0.00 0.00 0.00 175.10 175.81 1pwj s ALA 82 N 0.55 3.34 -0.03 5.51 0.00 0.31 -2.19 121.76 129.26 1pwj s ALA 82 Ca -0.01 0.33 0.01 0.00 0.00 0.00 0.00 51.96 52.29 1pwj s ALA 82 Cb -0.05 -3.05 0.01 0.00 0.00 0.00 0.00 23.12 20.03 1pwj s ALA 82 CO -0.02 0.03 -0.04 0.42 0.00 0.00 0.00 175.76 176.15 1pwj s ILE 83 N 0.06 0.41 -0.08 0.00 1.01 -0.84 -0.89 121.20 120.87 1pwj s ILE 83 Ca 0.40 -0.11 -0.12 0.00 0.00 0.00 0.00 60.65 60.82 1pwj s ILE 83 Cb -0.21 -0.42 0.03 0.00 0.01 0.00 0.00 42.46 41.87 1pwj s ILE 83 CO 0.24 0.17 0.31 -1.48 0.00 0.00 0.00 174.94 174.17 1pwj s LEU 84 N 0.56 0.85 0.21 2.97 -0.00 -0.87 -1.34 118.68 121.06 1pwj s LEU 84 Ca -0.07 0.41 0.10 0.00 -0.00 0.00 0.00 54.13 54.58 1pwj s LEU 84 Cb -0.10 1.13 -0.04 0.00 -0.00 0.00 0.00 46.19 47.18 1pwj s LEU 84 CO -0.00 -0.24 -0.14 -0.22 -0.00 0.00 0.00 176.35 175.74 1pwj s LEU 85 N -0.42 2.78 0.04 1.48 2.96 0.46 0.73 118.68 126.71 1pwj s LEU 85 Ca -0.05 -0.75 -0.27 0.00 -0.22 0.00 0.00 54.13 52.84 1pwj s LEU 85 Cb -0.04 -1.43 0.09 0.00 0.50 0.00 0.00 46.19 45.32 1pwj s LEU 85 CO 0.02 0.08 0.78 0.72 -1.32 0.00 0.00 176.35 176.63 1pwj s PHE 86 N -1.91 -0.44 -0.93 5.38 -0.71 -1.26 0.10 117.98 118.21 1pwj s PHE 86 Ca 0.25 0.34 -0.02 0.00 -1.04 0.00 0.00 56.93 56.46 1pwj s PHE 86 Cb -0.08 0.53 0.25 0.00 -1.21 0.00 0.00 43.02 42.52 1pwj s PHE 86 CO 0.14 -0.64 0.96 1.17 -1.34 0.00 0.00 175.22 175.51 1pwj n LYS 87 N -0.15 3.11 -1.78 1.99 0.00 -1.01 -2.48 118.16 117.85 1pwj n LYS 87 Ca -0.12 -4.52 -0.40 0.00 0.00 0.00 0.00 58.31 53.27 1pwj n LYS 87 Cb 0.62 -2.43 -0.03 0.00 0.00 0.00 0.00 35.03 33.19 1pwj n LYS 87 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1pwj n SER 88 N 1.98 3.49 0.00 3.14 3.41 -0.95 -4.29 113.62 120.40 1pwj n SER 88 Ca 0.24 -2.78 0.00 0.00 -0.26 0.00 0.00 58.87 56.07 1pwj n SER 88 Cb 0.37 -1.52 0.00 0.00 -0.26 0.00 0.00 64.21 62.80 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49