#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 -0.03 -3.13 7.83 7.64 -1.26 -4.99 113.62 119.68 1pwj n SER 2 Ca 0.00 -2.25 -0.35 0.00 1.01 0.00 0.00 58.87 57.28 1pwj n SER 2 Cb 0.00 0.15 -0.04 0.00 -1.01 0.00 0.00 64.21 63.31 1pwj n SER 2 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1pwj n ASP 3 N -0.86 7.80 -1.60 6.43 -0.08 -1.26 -4.87 116.55 122.12 1pwj n ASP 3 Ca -0.03 -2.87 0.00 0.00 -1.51 0.00 0.00 54.79 50.38 1pwj n ASP 3 Cb 0.84 -1.42 0.00 0.00 2.34 0.00 0.00 41.12 42.87 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 2.38 1.84 -2.67 -0.67 5.12 -1.26 -5.11 116.66 116.30 1pwj n ARG 4 Ca 0.65 0.00 -0.04 0.00 -1.93 0.00 0.00 57.85 56.53 1pwj n ARG 4 Cb 0.36 0.00 0.06 0.00 -1.16 0.00 0.00 32.46 31.72 1pwj n ARG 4 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 1pwj n LYS 5 N 0.00 0.29 -2.68 5.56 4.81 -1.26 -4.57 118.16 120.31 1pwj n LYS 5 Ca 0.00 -0.87 -0.01 0.00 -0.87 0.00 0.00 58.31 56.56 1pwj n LYS 5 Cb 0.00 -0.15 0.03 0.00 0.02 0.00 0.00 35.03 34.93 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1pwj s ALA 6 N 0.06 -4.69 -0.06 3.14 0.00 -1.26 -4.71 121.76 114.25 1pwj s ALA 6 Ca 0.14 0.95 0.05 0.00 0.00 0.00 0.00 51.96 53.09 1pwj s ALA 6 Cb 0.21 -3.02 -0.00 0.00 0.00 0.00 0.00 23.12 20.30 1pwj s ALA 6 CO -0.11 -2.54 -0.20 0.08 0.00 0.00 0.00 175.76 172.99 1pwj s VAL 7 N 1.36 1.67 -0.41 0.00 1.01 -0.92 -5.02 120.40 118.10 1pwj s VAL 7 Ca 0.20 -0.84 -0.04 0.00 0.00 0.00 0.00 61.98 61.30 1pwj s VAL 7 Cb 0.10 -1.43 0.10 0.00 0.00 0.00 0.00 36.38 35.15 1pwj s VAL 7 CO -0.13 0.47 0.20 -0.63 0.00 0.00 0.00 175.10 175.02 1pwj s ILE 8 N 0.05 3.40 0.62 2.22 1.09 -1.26 -0.52 121.20 126.80 1pwj s ILE 8 Ca -0.06 -1.95 0.31 0.00 -1.10 0.00 0.00 60.65 57.85 1pwj s ILE 8 Cb -0.13 -3.28 0.35 0.00 -1.06 0.00 0.00 42.46 38.34 1pwj s ILE 8 CO 0.03 -0.64 2.01 0.11 -0.10 0.00 0.00 174.94 176.35 1pwj h LYS 9 N 8.10 0.00 0.00 2.79 1.79 -1.95 -3.41 116.57 123.88 1pwj h LYS 9 Ca -0.15 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.32 1pwj h LYS 9 Cb 1.05 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.70 1pwj h LYS 9 CO 0.70 0.00 0.00 -1.71 -1.08 0.00 0.00 179.45 177.36 1pwj n ASN 10 N -3.38 0.00 -4.38 0.86 5.15 -1.26 -5.08 115.26 107.17 1pwj n ASN 10 Ca 0.02 0.00 -0.45 0.00 -0.60 0.00 0.00 54.58 53.54 1pwj n ASN 10 Cb 0.41 0.00 -0.04 0.00 -0.53 0.00 0.00 39.78 39.62 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 0.00 3.56 0.06 5.20 0.00 -1.26 -2.85 121.76 126.47 1pwj s ALA 11 Ca 0.00 -2.60 0.01 0.00 0.00 0.00 0.00 51.96 49.37 1pwj s ALA 11 Cb 0.00 -3.63 -0.26 0.00 0.00 0.00 0.00 23.12 19.23 1pwj s ALA 11 CO 0.00 -2.46 1.06 0.22 0.00 0.00 0.00 175.76 174.58 1pwj h ASP 12 N 8.79 0.26 -4.38 0.00 3.58 -1.92 -3.46 116.42 119.28 1pwj h ASP 12 Ca -0.11 -0.31 -0.50 0.00 0.42 0.00 0.00 57.03 56.53 1pwj h ASP 12 Cb 1.06 -0.08 0.08 0.00 1.72 0.00 0.00 39.33 42.11 1pwj h ASP 12 CO 1.02 1.25 0.39 -0.32 -2.88 0.00 0.00 179.24 178.70 1pwj s MET 13 N -2.66 2.96 0.00 0.28 1.75 0.19 -4.71 119.30 117.11 1pwj s MET 13 Ca -0.04 0.69 0.00 0.00 -1.25 0.00 0.00 55.69 55.09 1pwj s MET 13 Cb 0.08 -2.01 0.00 0.00 2.84 0.00 0.00 34.83 35.74 1pwj s MET 13 CO 0.85 -1.01 0.51 0.45 -0.65 0.00 0.00 175.02 175.16 1pwj n SER 14 N -3.03 0.00 0.00 1.11 2.88 -1.26 -4.88 113.62 108.43 1pwj n SER 14 Ca 0.07 0.51 0.00 0.00 -1.33 0.00 0.00 58.87 58.12 1pwj n SER 14 Cb 0.55 -0.02 0.00 0.00 -0.75 0.00 0.00 64.21 64.00 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 -1.05 0.00 -0.18 -1.46 -0.00 -1.26 -4.96 120.64 111.72 1pwj n GLU 15 Ca 0.00 0.00 0.15 0.00 -0.00 0.00 0.00 57.16 57.31 1pwj n GLU 15 Cb 0.00 0.00 0.49 0.00 -0.00 0.00 0.00 31.44 31.93 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 0.42 1.13 -1.84 5.19 -1.99 0.31 116.42 119.63 1pwj h ASP 16 Ca 0.00 0.02 -0.08 0.00 -0.62 0.00 0.00 57.03 56.36 1pwj h ASP 16 Cb 0.00 -0.06 -0.01 0.00 0.18 0.00 0.00 39.33 39.44 1pwj h ASP 16 CO 0.00 0.21 -0.36 0.24 -3.12 0.00 0.00 179.24 176.22 1pwj h MET 17 N 0.44 0.00 -0.26 3.56 2.86 -1.93 0.65 114.93 120.26 1pwj h MET 17 Ca 0.38 0.00 -0.06 0.00 -2.06 0.00 0.00 59.70 57.96 1pwj h MET 17 Cb 0.85 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.50 1pwj h MET 17 CO -0.13 0.36 -0.07 1.96 1.06 0.00 0.00 176.91 180.09 1pwj h GLN 18 N 0.00 0.50 0.04 1.72 7.50 -0.77 0.71 115.11 124.81 1pwj h GLN 18 Ca -0.00 -0.20 -0.24 0.00 0.50 0.00 0.00 58.65 58.71 1pwj h GLN 18 Cb 1.02 -0.03 -0.02 0.00 0.05 0.00 0.00 27.48 28.50 1pwj h GLN 18 CO 0.05 0.72 -1.14 1.96 -1.50 0.00 0.00 178.83 178.92 1pwj h GLN 19 N 0.25 0.07 0.00 1.46 1.08 -1.32 -2.25 115.11 114.40 1pwj h GLN 19 Ca 0.07 -0.13 -0.00 0.00 -1.45 0.00 0.00 58.65 57.14 1pwj h GLN 19 Cb 0.54 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.02 1pwj h GLN 19 CO 0.03 1.02 -0.00 0.22 -0.95 0.00 0.00 178.83 179.14 1pwj h ASP 20 N 0.02 -0.00 -0.13 1.46 1.82 0.36 -2.06 116.42 117.90 1pwj h ASP 20 Ca -0.07 -0.84 -0.02 0.00 -0.39 0.00 0.00 57.03 55.72 1pwj h ASP 20 Cb 1.85 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 41.85 1pwj h ASP 20 CO 0.14 0.84 0.01 0.00 -1.61 0.00 0.00 179.24 178.63 1pwj h ALA 21 N 0.13 0.17 -0.33 -0.78 0.00 0.30 0.72 119.26 119.47 1pwj h ALA 21 Ca -0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1pwj h ALA 21 Cb 0.84 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 1pwj h ALA 21 CO 0.00 -0.16 0.16 0.28 0.00 0.00 0.00 179.25 179.52 1pwj h VAL 22 N -0.03 1.16 -0.12 0.00 2.07 -1.49 0.43 116.25 118.28 1pwj h VAL 22 Ca 0.04 -0.46 -0.16 0.00 0.82 0.00 0.00 66.70 66.93 1pwj h VAL 22 Cb 0.32 0.86 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 1pwj h VAL 22 CO 0.00 0.17 -0.61 -0.78 0.02 0.00 0.00 177.57 176.37 1pwj h ASP 23 N 0.39 0.48 0.12 0.57 3.58 -1.35 0.28 116.42 120.49 1pwj h ASP 23 Ca 0.11 -0.27 -0.11 0.00 0.42 0.00 0.00 57.03 57.18 1pwj h ASP 23 Cb 0.12 -0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.02 1pwj h ASP 23 CO -0.01 0.97 -0.39 0.00 -2.88 0.00 0.00 179.24 176.93 1pwj h ALA 25 N 1.29 0.70 0.09 0.00 0.00 0.13 -0.45 119.26 121.02 1pwj h ALA 25 Ca 0.03 -0.55 -0.00 0.00 0.00 0.00 0.00 54.91 54.38 1pwj h ALA 25 Cb 0.82 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1pwj h ALA 25 CO 0.07 0.76 -0.04 1.15 0.00 0.00 0.00 179.25 181.18 1pwj h THR 26 N 0.00 1.03 0.00 0.00 2.02 0.25 -2.34 112.91 113.88 1pwj h THR 26 Ca -0.01 -1.40 -0.03 0.00 0.77 0.00 0.00 66.41 65.74 1pwj h THR 26 Cb 1.33 1.81 -0.00 0.00 -1.74 0.00 0.00 68.15 69.54 1pwj h THR 26 CO 0.08 0.30 -0.14 0.06 0.37 0.00 0.00 175.52 176.19 1pwj h GLN 27 N -0.87 0.00 -0.07 6.66 3.07 -0.51 -1.79 115.11 121.60 1pwj h GLN 27 Ca -0.01 0.00 -0.04 0.00 0.09 0.00 0.00 58.65 58.69 1pwj h GLN 27 Cb 0.58 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.14 1pwj h GLN 27 CO 0.02 0.14 -0.11 0.00 0.09 0.00 0.00 178.83 178.97 1pwj h ALA 28 N 1.86 0.11 0.00 0.06 0.00 -1.10 0.11 119.26 120.30 1pwj h ALA 28 Ca -0.00 -0.32 -0.09 0.00 0.00 0.00 0.00 54.91 54.49 1pwj h ALA 28 Cb 0.52 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1pwj h ALA 28 CO 0.02 -0.03 -0.44 1.98 0.00 0.00 0.00 179.25 180.78 1pwj h MET 29 N -0.27 0.00 0.08 0.00 1.85 -1.26 0.94 114.93 116.27 1pwj h MET 29 Ca 0.01 0.00 -0.12 0.00 -0.61 0.00 0.00 59.70 58.97 1pwj h MET 29 Cb 0.67 0.00 0.01 0.00 0.43 0.00 0.00 31.60 32.72 1pwj h MET 29 CO 0.03 0.44 -0.54 0.93 -0.40 0.00 0.00 176.91 177.37 1pwj h GLU 30 N 0.00 0.21 0.00 0.39 5.08 -1.32 -3.33 114.58 115.61 1pwj h GLU 30 Ca -0.00 -0.34 -0.10 0.00 -1.00 0.00 0.00 59.36 57.92 1pwj h GLU 30 Cb 0.95 0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 1pwj h GLU 30 CO 0.06 1.15 -0.63 -0.22 -1.00 0.00 0.00 179.01 178.37 1pwj h LYS 31 N -0.54 0.00 -4.75 2.33 1.63 -0.79 -3.46 116.57 110.99 1pwj h LYS 31 Ca -0.09 0.00 -0.27 0.00 -0.85 0.00 0.00 60.65 59.44 1pwj h LYS 31 Cb 1.40 0.00 -0.17 0.00 -0.60 0.00 0.00 32.23 32.86 1pwj h LYS 31 CO 0.10 0.37 -0.72 0.71 -3.45 0.00 0.00 179.45 176.46 1pwj s TYR 32 N -3.01 0.91 0.00 1.91 1.51 0.33 -5.05 117.35 113.95 1pwj s TYR 32 Ca 0.03 -0.73 0.08 0.00 -1.01 0.00 0.00 57.07 55.43 1pwj s TYR 32 Cb 0.08 -0.52 0.13 0.00 -0.11 0.00 0.00 41.96 41.54 1pwj s TYR 32 CO 0.75 -0.08 0.99 0.09 -1.11 0.00 0.00 175.55 176.19 1pwj n ASN 33 N 0.48 0.23 0.15 2.29 4.13 -1.26 -3.51 115.26 117.77 1pwj n ASN 33 Ca -0.16 -1.88 0.13 0.00 1.68 0.00 0.00 54.58 54.35 1pwj n ASN 33 Cb 0.58 -0.17 0.37 0.00 -1.54 0.00 0.00 39.78 39.03 1pwj n ASN 33 CO 0.00 0.00 0.00 0.40 0.28 0.00 0.00 177.26 177.94 1pwj h ILE 34 N 6.61 0.00 0.00 2.41 1.08 -1.94 -3.47 117.51 122.20 1pwj h ILE 34 Ca -0.11 -0.59 0.00 0.00 -0.39 0.00 0.00 64.86 63.77 1pwj h ILE 34 Cb 1.50 1.56 0.00 0.00 -3.07 0.00 0.00 36.82 36.81 1pwj h ILE 34 CO 0.01 0.00 0.00 -0.62 -0.69 0.00 0.00 178.15 176.85 1pwj n GLU 35 N -2.55 0.00 -0.05 2.37 1.02 -1.26 -4.33 120.64 115.85 1pwj n GLU 35 Ca 0.04 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.05 1pwj n GLU 35 Cb 0.42 0.00 -0.12 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 -0.01 -0.38 3.49 1.57 -1.96 -3.21 116.57 116.07 1pwj h LYS 36 Ca 0.00 0.00 0.11 0.00 -1.87 0.00 0.00 60.65 58.89 1pwj h LYS 36 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.30 1pwj h LYS 36 CO 0.00 0.79 0.28 0.22 -0.57 0.00 0.00 179.45 180.17 1pwj h ASP 37 N -0.83 0.00 0.18 0.86 3.58 -1.98 -1.45 116.42 116.78 1pwj h ASP 37 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1pwj h ASP 37 Cb 0.80 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.84 1pwj h ASP 37 CO 0.00 0.00 -0.17 0.40 -2.88 0.00 0.00 179.24 176.59 1pwj h ILE 38 N 0.00 0.63 0.00 2.25 1.08 -1.88 0.39 117.51 119.98 1pwj h ILE 38 Ca 0.18 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.64 1pwj h ILE 38 Cb 0.73 0.63 -0.00 0.00 -3.07 0.00 0.00 36.82 35.11 1pwj h ILE 38 CO -0.00 0.00 -0.05 0.00 -0.69 0.00 0.00 178.15 177.41 1pwj h ALA 39 N 0.40 1.34 0.20 1.87 0.00 -1.30 -1.39 119.26 120.38 1pwj h ALA 39 Ca -0.00 -0.04 -0.32 0.00 0.00 0.00 0.00 54.91 54.55 1pwj h ALA 39 Cb 0.35 -0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.16 1pwj h ALA 39 CO -0.04 0.06 -1.46 0.00 0.00 0.00 0.00 179.25 177.81 1pwj h ALA 40 N 1.95 -0.01 0.00 0.00 0.00 -0.87 -1.03 119.26 119.31 1pwj h ALA 40 Ca -0.00 -0.93 -0.05 0.00 0.00 0.00 0.00 54.91 53.93 1pwj h ALA 40 Cb 0.15 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1pwj h ALA 40 CO 0.01 0.86 -0.24 -0.92 0.00 0.00 0.00 179.25 178.96 1pwj h TYR 41 N 0.11 0.00 0.07 0.00 3.20 0.44 0.59 116.97 121.39 1pwj h TYR 41 Ca -0.23 0.00 -0.20 0.00 3.14 0.00 0.00 58.73 61.43 1pwj h TYR 41 Cb 2.09 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 40.36 1pwj h TYR 41 CO 0.10 0.24 -1.04 0.82 -1.64 0.00 0.00 178.16 176.64 1pwj h ILE 42 N 0.00 1.21 -0.57 1.81 2.04 -1.32 -2.23 117.51 118.45 1pwj h ILE 42 Ca -0.00 -2.36 -0.06 0.00 1.00 0.00 0.00 64.86 63.43 1pwj h ILE 42 Cb 0.73 2.80 -0.03 0.00 -0.74 0.00 0.00 36.82 39.58 1pwj h ILE 42 CO 0.03 0.61 0.11 0.50 0.00 0.00 0.00 178.15 179.40 1pwj h LYS 43 N -0.58 0.90 0.31 2.37 3.11 -1.09 -2.26 116.57 119.31 1pwj h LYS 43 Ca -0.24 -0.20 -0.02 0.00 -2.81 0.00 0.00 60.65 57.38 1pwj h LYS 43 Cb 1.51 -0.12 0.00 0.00 -1.00 0.00 0.00 32.23 32.62 1pwj h LYS 43 CO 0.00 0.82 -0.15 -0.22 -2.81 0.00 0.00 179.45 177.10 1pwj h LYS 44 N 0.85 -0.40 -1.00 1.90 1.63 0.07 -2.30 116.57 117.33 1pwj h LYS 44 Ca 0.18 0.03 0.22 0.00 -0.85 0.00 0.00 60.65 60.23 1pwj h LYS 44 Cb 0.35 0.09 -0.12 0.00 -0.60 0.00 0.00 32.23 31.95 1pwj h LYS 44 CO 0.00 -0.08 0.59 1.49 -3.45 0.00 0.00 179.45 178.01 1pwj h GLU 45 N -0.95 0.62 0.08 1.90 4.81 -1.39 0.30 114.58 119.95 1pwj h GLU 45 Ca -0.04 -0.04 -0.00 0.00 -0.13 0.00 0.00 59.36 59.15 1pwj h GLU 45 Cb 0.50 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.75 1pwj h GLU 45 CO 0.07 0.41 -0.04 0.74 -0.73 0.00 0.00 179.01 179.46 1pwj h PHE 46 N 0.64 -0.10 0.00 0.92 0.04 -1.45 -2.89 116.94 114.10 1pwj h PHE 46 Ca 0.62 -0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.38 1pwj h PHE 46 Cb 1.10 0.03 0.00 0.00 2.20 0.00 0.00 35.95 39.28 1pwj h PHE 46 CO -0.01 0.30 0.00 -0.25 -0.60 0.00 0.00 178.31 177.75 1pwj n ASP 47 N -4.94 0.00 0.26 2.17 8.00 -0.60 -1.73 116.55 119.70 1pwj n ASP 47 Ca -0.08 0.48 0.11 0.00 0.71 0.00 0.00 54.79 56.01 1pwj n ASP 47 Cb 0.23 -0.49 0.74 0.00 -0.02 0.00 0.00 41.12 41.58 1pwj n ASP 47 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 1pwj h LYS 48 N 0.00 0.00 0.00 -1.24 3.64 -0.22 -3.36 116.57 115.39 1pwj h LYS 48 Ca 0.00 0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.27 1pwj h LYS 48 Cb 0.21 0.00 -0.11 0.00 -0.41 0.00 0.00 32.23 31.92 1pwj h LYS 48 CO 0.00 0.00 -0.23 0.36 -2.27 0.00 0.00 179.45 177.31 1pwj n LYS 49 N -4.28 0.23 -0.01 1.90 2.85 -1.12 -4.94 118.16 112.78 1pwj n LYS 49 Ca -0.02 -0.83 0.00 0.00 -1.05 0.00 0.00 58.31 56.41 1pwj n LYS 49 Cb 0.12 0.47 0.01 0.00 -0.65 0.00 0.00 35.03 34.97 1pwj n LYS 49 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 177.40 178.01 1pwj n TYR 50 N -0.27 0.00 -1.58 5.58 4.02 -0.71 -5.12 117.16 119.09 1pwj n TYR 50 Ca -0.21 -0.38 0.00 0.00 -0.01 0.00 0.00 57.90 57.31 1pwj n TYR 50 Cb 0.65 -0.04 0.00 0.00 -0.02 0.00 0.00 39.34 39.93 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 -0.40 -8.41 -4.71 7.72 3.02 -1.26 -4.95 115.26 106.28 1pwj n ASN 51 Ca 0.01 1.18 -0.29 0.00 -0.03 0.00 0.00 54.58 55.45 1pwj n ASN 51 Cb 0.34 -4.41 0.15 0.00 -0.61 0.00 0.00 39.78 35.26 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1pwj s PRO 52 N -3.08 0.96 -0.09 3.52 0.04 -1.26 -4.71 135.00 130.37 1pwj s PRO 52 Ca 0.00 0.68 -0.00 0.00 0.04 0.00 0.00 61.00 61.72 1pwj s PRO 52 Cb 0.00 -1.79 0.02 0.00 0.04 0.00 0.00 34.50 32.78 1pwj s PRO 52 CO 0.00 -2.41 -0.07 -0.08 0.04 0.00 0.00 177.00 174.48 1pwj s THR 53 N -2.96 0.90 0.25 1.26 -1.32 -1.26 -5.00 115.64 107.50 1pwj s THR 53 Ca 0.64 -0.24 0.05 0.00 -1.21 0.00 0.00 61.69 60.93 1pwj s THR 53 Cb -0.18 -0.92 -0.03 0.00 -1.51 0.00 0.00 72.50 69.86 1pwj s THR 53 CO 0.57 0.34 0.36 0.26 -2.21 0.00 0.00 174.62 173.94 1pwj s TRP 54 N 1.52 3.42 -0.47 9.09 0.52 -1.26 -3.42 118.94 128.35 1pwj s TRP 54 Ca 0.01 -0.03 0.09 0.00 0.02 0.00 0.00 56.10 56.18 1pwj s TRP 54 Cb -0.13 -1.59 0.32 0.00 -1.15 0.00 0.00 33.47 30.92 1pwj s TRP 54 CO -0.05 0.42 0.77 0.72 0.02 0.00 0.00 176.95 178.83 1pwj n HIS 55 N -1.42 1.70 -1.53 -1.98 8.25 -0.95 -4.98 115.22 114.31 1pwj n HIS 55 Ca -0.08 -3.88 -0.44 0.00 -0.26 0.00 0.00 57.72 53.06 1pwj n HIS 55 Cb 0.57 -0.45 -0.05 0.00 1.12 0.00 0.00 29.99 31.18 1pwj n HIS 55 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1pwj s ILE 57 N 8.99 4.61 -0.39 0.00 -1.09 0.95 -4.82 121.20 129.44 1pwj s ILE 57 Ca 1.06 1.04 0.09 0.00 -2.23 0.00 0.00 60.65 60.60 1pwj s ILE 57 Cb -0.54 -3.71 0.27 0.00 -1.58 0.00 0.00 42.46 36.90 1pwj s ILE 57 CO 0.39 -0.58 0.58 0.52 -1.23 0.00 0.00 174.94 174.62 1pwj n VAL 58 N -1.34 -0.56 0.00 2.92 0.31 -1.26 -1.70 118.33 116.70 1pwj n VAL 58 Ca 0.05 -3.97 0.00 0.00 -0.01 0.00 0.00 64.34 60.41 1pwj n VAL 58 Cb 0.54 -1.45 0.00 0.00 -0.91 0.00 0.00 33.84 32.02 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 1.20 -2.25 0.42 2.92 0.00 -0.74 -4.92 105.19 101.82 1pwj n GLY 59 Ca 0.21 0.72 0.00 0.00 0.00 0.00 0.00 46.02 46.95 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 -0.99 0.00 -0.23 1.61 1.74 -1.22 -1.82 116.66 115.74 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 -1.31 0.00 0.21 0.55 2.04 -1.26 -4.84 115.26 110.65 1pwj n ASN 61 Ca 0.00 -1.12 0.12 0.00 -0.44 0.00 0.00 54.58 53.15 1pwj n ASN 61 Cb 0.00 -0.02 0.66 0.00 -2.53 0.00 0.00 39.78 37.89 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 -1.40 -2.53 -0.00 -1.97 -2.55 116.94 108.49 1pwj h PHE 62 Ca 0.00 0.00 -0.48 0.00 -0.00 0.00 0.00 57.97 57.49 1pwj h PHE 62 Cb 1.05 0.00 -0.41 0.00 -0.00 0.00 0.00 35.95 36.59 1pwj h PHE 62 CO -0.09 0.00 -0.96 0.41 -0.00 0.00 0.00 178.31 177.67 1pwj n GLY 63 N -1.25 3.87 0.00 6.09 0.00 -1.26 -4.97 105.19 107.67 1pwj n GLY 63 Ca -0.02 -2.05 0.00 0.00 0.00 0.00 0.00 46.02 43.95 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 -0.22 0.00 -2.79 1.61 2.88 -0.96 -4.74 113.62 109.39 1pwj n SER 64 Ca 0.24 0.66 -0.09 0.00 -1.33 0.00 0.00 58.87 58.36 1pwj n SER 64 Cb 0.71 -0.16 -0.01 0.00 -0.75 0.00 0.00 64.21 64.00 1pwj n SER 64 CO 0.00 0.00 0.00 -1.22 -1.23 0.00 0.00 175.04 172.59 1pwj n TYR 65 N -1.49 -1.79 1.09 0.66 4.01 -1.26 -4.75 117.16 113.62 1pwj n TYR 65 Ca 0.00 0.12 0.12 0.00 -0.16 0.00 0.00 57.90 57.97 1pwj n TYR 65 Cb 0.00 -1.53 0.14 0.00 -0.31 0.00 0.00 39.34 37.64 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 -2.93 0.00 -0.02 -0.72 0.31 -1.26 -4.29 118.33 109.41 1pwj n VAL 66 Ca -0.01 -0.31 -0.01 0.00 -0.01 0.00 0.00 64.34 63.99 1pwj n VAL 66 Cb 0.52 1.13 -0.05 0.00 -0.91 0.00 0.00 33.84 34.53 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 0.33 0.31 -0.18 2.52 -1.04 -1.26 -3.83 114.28 111.13 1pwj n THR 67 Ca 0.12 -0.23 0.30 0.00 -2.04 0.00 0.00 64.05 62.20 1pwj n THR 67 Cb 0.48 -0.53 0.70 0.00 -1.82 0.00 0.00 70.33 69.16 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 -3.39 115.15 114.56 1pwj h HIS 68 Ca -0.12 0.00 0.00 0.00 0.71 0.00 0.00 60.37 60.96 1pwj h HIS 68 Cb 1.10 0.00 0.00 0.00 2.52 0.00 0.00 27.41 31.03 1pwj h HIS 68 CO 0.00 0.00 0.00 -0.85 0.71 0.00 0.00 177.93 177.79 1pwj n GLU 69 N -3.87 0.00 0.00 5.26 0.28 -1.26 -4.98 120.64 116.07 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 1.10 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.97 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 -0.56 3.84 -1.04 -1.25 -0.04 114.28 115.23 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 -0.31 0.00 0.00 -1.82 0.00 0.00 70.33 68.20 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 -0.68 0.00 -3.24 -2.82 4.76 -1.26 -4.56 118.16 110.35 1pwj n LYS 71 Ca 0.00 0.00 -0.04 0.00 -2.87 0.00 0.00 58.31 55.40 1pwj n LYS 71 Cb 0.00 -2.57 -0.03 0.00 -1.84 0.00 0.00 35.03 30.59 1pwj n LYS 71 CO 0.00 0.00 0.00 -3.38 -1.37 0.00 0.00 177.40 172.65 1pwj s HIS 72 N -3.09 -1.36 0.04 2.13 -3.43 -1.26 -5.03 115.29 103.29 1pwj s HIS 72 Ca 0.00 0.16 0.00 0.00 -0.80 0.00 0.00 55.06 54.43 1pwj s HIS 72 Cb 0.00 0.11 -0.00 0.00 -1.43 0.00 0.00 32.58 31.26 1pwj s HIS 72 CO 0.00 -1.10 0.00 1.97 -2.00 0.00 0.00 174.74 173.62 1pwj n PHE 73 N 4.65 0.08 -3.19 0.38 1.16 -1.26 -2.98 117.46 116.30 1pwj n PHE 73 Ca 0.09 -0.23 0.04 0.00 -1.87 0.00 0.00 57.45 55.48 1pwj n PHE 73 Cb 0.53 -0.02 -0.01 0.00 -1.61 0.00 0.00 39.48 38.36 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 -1.29 -0.88 -0.11 1.97 2.07 0.14 0.56 121.20 123.66 1pwj s ILE 74 Ca 0.00 0.00 -0.07 0.00 -1.41 0.00 0.00 60.65 59.17 1pwj s ILE 74 Cb 0.00 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.55 1pwj s ILE 74 CO 0.00 0.00 0.16 -0.31 -1.91 0.00 0.00 174.94 172.88 1pwj s TYR 75 N 2.87 3.61 -0.29 3.50 2.02 -1.13 -1.92 117.35 126.00 1pwj s TYR 75 Ca 0.15 0.56 -0.16 0.00 -0.37 0.00 0.00 57.07 57.25 1pwj s TYR 75 Cb -0.14 -1.96 0.15 0.00 -0.40 0.00 0.00 41.96 39.61 1pwj s TYR 75 CO -0.19 0.73 1.00 -0.59 -1.57 0.00 0.00 175.55 174.93 1pwj s PHE 76 N -1.04 -0.56 0.05 2.71 -0.71 -0.80 -3.75 117.98 113.89 1pwj s PHE 76 Ca 0.16 1.07 0.06 0.00 -1.04 0.00 0.00 56.93 57.19 1pwj s PHE 76 Cb -0.12 0.33 -0.03 0.00 -1.21 0.00 0.00 43.02 41.99 1pwj s PHE 76 CO 0.05 -0.28 -0.14 1.52 -1.34 0.00 0.00 175.22 175.03 1pwj s TYR 77 N 1.56 2.66 -0.22 3.49 1.13 0.32 0.05 117.35 126.33 1pwj s TYR 77 Ca -0.08 -0.19 -0.01 0.00 -1.41 0.00 0.00 57.07 55.38 1pwj s TYR 77 Cb -0.04 -1.48 0.02 0.00 -1.10 0.00 0.00 41.96 39.35 1pwj s TYR 77 CO -0.15 0.32 -0.09 -0.51 -2.51 0.00 0.00 175.55 172.60 1pwj s LEU 78 N -1.60 2.85 0.00 -3.49 1.43 0.12 -2.16 118.68 115.84 1pwj s LEU 78 Ca 0.16 -0.70 0.00 0.00 -1.03 0.00 0.00 54.13 52.57 1pwj s LEU 78 Cb -0.11 -1.64 0.00 0.00 0.03 0.00 0.00 46.19 44.48 1pwj s LEU 78 CO 0.07 -0.07 0.00 0.61 0.23 0.00 0.00 176.35 177.20 1pwj n GLY 79 N 4.69 0.98 0.88 -3.19 0.00 -1.26 -1.77 105.19 105.51 1pwj n GLY 79 Ca -0.18 0.37 -0.01 0.00 0.00 0.00 0.00 46.02 46.20 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 -3.79 1.61 0.00 -1.26 -5.07 117.38 108.87 1pwj n GLN 80 Ca 0.00 -1.01 -0.24 0.00 0.00 0.00 0.00 57.00 55.74 1pwj n GLN 80 Cb 0.00 -0.01 -0.17 0.00 0.00 0.00 0.00 30.24 30.05 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 0.53 -0.22 -0.39 1.01 -0.73 -5.03 120.40 115.58 1pwj s VAL 81 Ca 0.09 -0.06 -0.18 0.00 0.00 0.00 0.00 61.98 61.82 1pwj s VAL 81 Cb 0.10 -0.71 -0.03 0.00 0.00 0.00 0.00 36.38 35.74 1pwj s VAL 81 CO -0.04 0.21 0.51 0.00 0.00 0.00 0.00 175.10 175.78 1pwj s ALA 82 N 1.90 3.56 -0.17 5.51 0.00 -0.76 0.13 121.76 131.94 1pwj s ALA 82 Ca 0.04 -0.48 -0.09 0.00 0.00 0.00 0.00 51.96 51.44 1pwj s ALA 82 Cb -0.13 -2.83 -0.05 0.00 0.00 0.00 0.00 23.12 20.11 1pwj s ALA 82 CO -0.06 -0.54 0.12 0.42 0.00 0.00 0.00 175.76 175.70 1pwj s ILE 83 N 1.86 5.36 -0.38 0.00 1.09 0.11 -1.79 121.20 127.45 1pwj s ILE 83 Ca 0.23 0.17 0.04 0.00 -1.10 0.00 0.00 60.65 59.98 1pwj s ILE 83 Cb -0.15 -3.41 0.11 0.00 -1.06 0.00 0.00 42.46 37.94 1pwj s ILE 83 CO 0.09 0.50 0.09 -0.76 -0.10 0.00 0.00 174.94 174.77 1pwj s LEU 84 N -0.09 4.66 -0.15 2.97 1.02 -0.69 -1.90 118.68 124.50 1pwj s LEU 84 Ca 0.10 -2.33 -0.10 0.00 0.02 0.00 0.00 54.13 51.82 1pwj s LEU 84 Cb -0.11 -1.63 -0.05 0.00 0.02 0.00 0.00 46.19 44.42 1pwj s LEU 84 CO 0.00 -0.35 0.19 -0.22 0.02 0.00 0.00 176.35 175.99 1pwj s LEU 85 N 0.66 4.31 -0.05 1.79 2.96 -0.81 -0.04 118.68 127.51 1pwj s LEU 85 Ca 0.12 0.44 -0.31 0.00 -0.22 0.00 0.00 54.13 54.16 1pwj s LEU 85 Cb -0.20 -2.18 0.11 0.00 0.50 0.00 0.00 46.19 44.42 1pwj s LEU 85 CO -0.06 0.26 1.11 0.72 -1.32 0.00 0.00 176.35 177.05 1pwj s PHE 86 N -0.26 -0.16 -0.81 5.38 -0.12 -1.26 0.26 117.98 121.00 1pwj s PHE 86 Ca 0.14 0.04 0.00 0.00 -0.05 0.00 0.00 56.93 57.06 1pwj s PHE 86 Cb -0.12 0.55 0.20 0.00 -0.63 0.00 0.00 43.02 43.01 1pwj s PHE 86 CO 0.03 -0.41 0.66 0.21 -0.05 0.00 0.00 175.22 175.66 1pwj s LYS 87 N -2.74 2.96 -0.68 1.99 2.36 -1.16 -2.24 119.74 120.23 1pwj s LYS 87 Ca 0.10 -3.24 -0.19 0.00 -2.55 0.00 0.00 55.97 50.09 1pwj s LYS 87 Cb 0.00 -3.77 -0.15 0.00 -1.05 0.00 0.00 37.83 32.86 1pwj s LYS 87 CO -0.04 -1.26 1.88 -1.13 1.55 0.00 0.00 175.35 176.35 1pwj n SER 88 N 2.31 2.70 0.00 1.43 3.41 -1.22 -4.44 113.62 117.81 1pwj n SER 88 Ca 0.20 -2.56 0.00 0.00 -0.26 0.00 0.00 58.87 56.25 1pwj n SER 88 Cb 0.36 -1.01 0.00 0.00 -0.26 0.00 0.00 64.21 63.30 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49