#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 4.52 -0.44 6.12 1.04 -1.26 -4.97 113.70 118.71 1pwj s SER 2 Ca 0.00 -1.73 0.03 0.00 0.48 0.00 0.00 55.95 54.73 1pwj s SER 2 Cb 0.00 -1.52 0.60 0.00 0.10 0.00 0.00 66.02 65.20 1pwj s SER 2 CO 0.00 -0.29 1.87 0.47 0.98 0.00 0.00 173.24 176.27 1pwj n ASP 3 N 4.39 4.16 -1.84 7.02 8.00 -1.26 -4.93 116.55 132.09 1pwj n ASP 3 Ca -0.05 -3.51 -0.06 0.00 0.71 0.00 0.00 54.79 51.87 1pwj n ASP 3 Cb 0.42 -0.84 -0.01 0.00 -0.02 0.00 0.00 41.12 40.67 1pwj n ASP 3 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 1pwj n ARG 4 N -0.99 0.30 -2.70 -1.24 5.12 -1.26 -5.09 116.66 110.79 1pwj n ARG 4 Ca 0.56 -1.17 -0.03 0.00 -1.93 0.00 0.00 57.85 55.28 1pwj n ARG 4 Cb 1.48 1.13 0.11 0.00 -1.16 0.00 0.00 32.46 34.02 1pwj n ARG 4 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 1pwj n LYS 5 N -0.24 1.38 -2.81 5.56 5.02 -1.26 -4.10 118.16 121.71 1pwj n LYS 5 Ca 0.00 -1.78 -0.03 0.00 -2.02 0.00 0.00 58.31 54.47 1pwj n LYS 5 Cb 0.25 -0.06 0.01 0.00 -0.02 0.00 0.00 35.03 35.21 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 -0.62 -2.18 0.04 7.82 0.00 -1.26 -4.63 121.76 120.93 1pwj s ALA 6 Ca 0.15 -0.33 0.03 0.00 0.00 0.00 0.00 51.96 51.81 1pwj s ALA 6 Cb 0.42 -2.73 -0.02 0.00 0.00 0.00 0.00 23.12 20.79 1pwj s ALA 6 CO -0.10 -2.24 -0.09 0.08 0.00 0.00 0.00 175.76 173.40 1pwj s VAL 7 N 0.98 0.71 -0.23 0.00 1.01 -0.37 -5.05 120.40 117.46 1pwj s VAL 7 Ca 0.28 -0.91 0.02 0.00 0.00 0.00 0.00 61.98 61.37 1pwj s VAL 7 Cb -0.00 -0.70 0.05 0.00 0.00 0.00 0.00 36.38 35.73 1pwj s VAL 7 CO -0.05 -0.18 -0.12 -0.63 0.00 0.00 0.00 175.10 174.12 1pwj s ILE 8 N -0.99 1.96 0.12 2.22 1.01 -1.26 0.14 121.20 124.39 1pwj s ILE 8 Ca -0.04 -1.32 -0.14 0.00 0.00 0.00 0.00 60.65 59.14 1pwj s ILE 8 Cb -0.08 -2.02 -0.02 0.00 0.01 0.00 0.00 42.46 40.35 1pwj s ILE 8 CO 0.01 0.11 1.56 0.11 0.00 0.00 0.00 174.94 176.73 1pwj h LYS 9 N 7.87 0.72 -1.93 2.79 1.79 -1.86 -3.46 116.57 122.49 1pwj h LYS 9 Ca -0.26 -0.24 -0.02 0.00 -2.18 0.00 0.00 60.65 57.96 1pwj h LYS 9 Cb 1.07 -0.06 -0.22 0.00 -1.58 0.00 0.00 32.23 31.45 1pwj h LYS 9 CO 0.49 0.82 0.17 1.21 -1.08 0.00 0.00 179.45 181.07 1pwj s ASN 10 N -6.25 -0.72 -0.33 0.86 2.47 -1.21 -5.06 114.94 104.70 1pwj s ASN 10 Ca -0.13 1.36 -0.01 0.00 0.42 0.00 0.00 52.86 54.49 1pwj s ASN 10 Cb 0.10 1.37 0.12 0.00 -1.45 0.00 0.00 41.25 41.39 1pwj s ASN 10 CO 0.80 -0.23 0.17 0.00 -3.72 0.00 0.00 177.10 174.12 1pwj s ALA 11 N 0.49 0.98 -1.85 1.71 0.00 -1.26 -1.88 121.76 119.95 1pwj s ALA 11 Ca -0.01 -1.61 0.31 0.00 0.00 0.00 0.00 51.96 50.66 1pwj s ALA 11 Cb -0.05 -1.55 1.74 0.00 0.00 0.00 0.00 23.12 23.27 1pwj s ALA 11 CO -0.02 -1.88 2.15 -3.47 0.00 0.00 0.00 175.76 172.54 1pwj n ASP 12 N 4.56 0.08 -4.92 0.00 2.03 -1.24 -4.83 116.55 112.23 1pwj n ASP 12 Ca 0.03 -0.77 -0.27 0.00 0.52 0.00 0.00 54.79 54.31 1pwj n ASP 12 Cb 0.39 -0.08 0.03 0.00 -0.72 0.00 0.00 41.12 40.75 1pwj n ASP 12 CO 0.00 0.00 0.00 -0.32 -1.92 0.00 0.00 177.20 174.96 1pwj s MET 13 N -2.17 2.87 0.00 -0.67 1.75 -0.73 -4.77 119.30 115.57 1pwj s MET 13 Ca 0.42 -0.02 0.00 0.00 -1.25 0.00 0.00 55.69 54.84 1pwj s MET 13 Cb 0.21 -2.26 0.00 0.00 2.84 0.00 0.00 34.83 35.62 1pwj s MET 13 CO 0.40 -0.74 0.36 -1.13 -0.65 0.00 0.00 175.02 173.27 1pwj n SER 14 N -2.61 0.00 0.00 1.11 3.41 -1.26 -4.89 113.62 109.38 1pwj n SER 14 Ca 0.05 0.36 0.00 0.00 -0.26 0.00 0.00 58.87 59.02 1pwj n SER 14 Cb 0.58 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.53 1pwj n SER 14 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 1pwj n GLU 15 N -0.81 0.00 0.23 4.33 0.28 -1.26 -4.95 120.64 118.46 1pwj n GLU 15 Ca 0.00 0.00 0.18 0.00 -0.16 0.00 0.00 57.16 57.18 1pwj n GLU 15 Cb 0.00 0.00 0.87 0.00 1.43 0.00 0.00 31.44 33.74 1pwj n GLU 15 CO 0.00 0.00 0.00 0.22 -0.16 0.00 0.00 177.13 177.19 1pwj h ASP 16 N 0.00 0.00 1.17 -1.84 1.82 -1.99 0.23 116.42 115.80 1pwj h ASP 16 Ca 0.00 0.00 -0.17 0.00 -0.39 0.00 0.00 57.03 56.47 1pwj h ASP 16 Cb 0.00 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 39.99 1pwj h ASP 16 CO 0.00 0.00 -0.83 0.24 -1.61 0.00 0.00 179.24 177.04 1pwj h MET 17 N 0.00 0.00 -0.20 0.28 2.86 -1.92 0.46 114.93 116.41 1pwj h MET 17 Ca 0.07 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.69 1pwj h MET 17 Cb 0.45 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.11 1pwj h MET 17 CO -0.00 0.83 0.03 1.96 1.06 0.00 0.00 176.91 180.79 1pwj h GLN 18 N 0.00 0.33 0.05 1.72 4.20 -0.93 0.79 115.11 121.27 1pwj h GLN 18 Ca -0.01 -0.09 -0.24 0.00 0.06 0.00 0.00 58.65 58.37 1pwj h GLN 18 Cb 1.64 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 29.38 1pwj h GLN 18 CO 0.11 0.48 -1.04 1.96 -0.67 0.00 0.00 178.83 179.67 1pwj h GLN 19 N 0.13 0.36 0.15 1.46 4.20 -1.47 -2.62 115.11 117.31 1pwj h GLN 19 Ca 0.06 -0.45 -0.01 0.00 0.06 0.00 0.00 58.65 58.32 1pwj h GLN 19 Cb 0.31 0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.24 1pwj h GLN 19 CO 0.00 1.14 -0.07 0.22 -0.67 0.00 0.00 178.83 179.45 1pwj h ASP 20 N 0.17 -0.17 -0.33 1.46 3.58 0.03 -2.55 116.42 118.61 1pwj h ASP 20 Ca -0.10 -0.36 0.06 0.00 0.42 0.00 0.00 57.03 57.05 1pwj h ASP 20 Cb 1.71 0.04 -0.06 0.00 1.72 0.00 0.00 39.33 42.74 1pwj h ASP 20 CO 0.18 0.34 -0.07 0.00 -2.88 0.00 0.00 179.24 176.80 1pwj h ALA 21 N -0.09 0.23 -0.28 -0.78 0.00 0.50 0.84 119.26 119.68 1pwj h ALA 21 Ca -0.02 0.12 0.05 0.00 0.00 0.00 0.00 54.91 55.07 1pwj h ALA 21 Cb 0.53 0.24 -0.05 0.00 0.00 0.00 0.00 17.79 18.50 1pwj h ALA 21 CO 0.03 -0.45 -0.06 0.28 0.00 0.00 0.00 179.25 179.05 1pwj h VAL 22 N 0.01 0.73 0.00 0.00 2.07 -1.53 0.47 116.25 118.01 1pwj h VAL 22 Ca 0.16 -0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.59 1pwj h VAL 22 Cb 0.24 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 30.71 1pwj h VAL 22 CO -0.33 0.00 -0.42 0.44 0.02 0.00 0.00 177.57 177.29 1pwj h ASP 23 N 0.01 0.00 0.29 0.57 3.32 -0.96 0.52 116.42 120.18 1pwj h ASP 23 Ca 0.13 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 57.03 1pwj h ASP 23 Cb 0.20 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.74 1pwj h ASP 23 CO -0.28 0.42 -0.59 0.00 -1.72 0.00 0.00 179.24 177.07 1pwj h ALA 25 N 1.15 0.63 0.09 0.00 0.00 0.26 -0.56 119.26 120.81 1pwj h ALA 25 Ca -0.00 -0.53 -0.14 0.00 0.00 0.00 0.00 54.91 54.23 1pwj h ALA 25 Cb 1.11 -0.08 0.02 0.00 0.00 0.00 0.00 17.79 18.83 1pwj h ALA 25 CO 0.10 0.73 -0.59 1.15 0.00 0.00 0.00 179.25 180.63 1pwj h THR 26 N 0.00 1.56 0.00 0.00 2.02 -0.61 -2.46 112.91 113.41 1pwj h THR 26 Ca -0.01 -2.40 -0.08 0.00 0.77 0.00 0.00 66.41 64.69 1pwj h THR 26 Cb 1.45 3.14 -0.01 0.00 -1.74 0.00 0.00 68.15 70.98 1pwj h THR 26 CO 0.07 0.67 -0.36 1.56 0.37 0.00 0.00 175.52 177.83 1pwj h GLN 27 N -0.47 0.00 0.13 6.66 1.08 -0.49 -0.68 115.11 121.36 1pwj h GLN 27 Ca -0.10 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.09 1pwj h GLN 27 Cb 1.44 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.87 1pwj h GLN 27 CO 0.11 0.36 -0.06 0.00 -0.95 0.00 0.00 178.83 178.29 1pwj h ALA 28 N 1.64 -0.18 0.00 3.87 0.00 -1.15 -1.27 119.26 122.17 1pwj h ALA 28 Ca -0.00 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1pwj h ALA 28 Cb 0.96 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.82 1pwj h ALA 28 CO 0.05 -0.30 -0.05 0.52 0.00 0.00 0.00 179.25 179.47 1pwj h MET 29 N -0.78 0.00 0.01 0.00 2.86 -1.48 0.31 114.93 115.85 1pwj h MET 29 Ca -0.02 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1pwj h MET 29 Cb 0.54 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.20 1pwj h MET 29 CO 0.03 0.05 -0.00 1.49 1.06 0.00 0.00 176.91 179.53 1pwj h GLU 30 N 0.00 -0.01 0.00 1.72 4.57 -1.14 -3.34 114.58 116.38 1pwj h GLU 30 Ca -0.00 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.10 1pwj h GLU 30 Cb 0.71 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.29 1pwj h GLU 30 CO 0.01 0.84 -0.54 -0.22 -1.18 0.00 0.00 179.01 177.91 1pwj h LYS 31 N -0.91 0.00 -5.03 1.92 3.64 -1.25 -3.47 116.57 111.47 1pwj h LYS 31 Ca -0.00 0.00 -0.37 0.00 -1.27 0.00 0.00 60.65 59.01 1pwj h LYS 31 Cb 0.85 0.00 -0.14 0.00 -0.41 0.00 0.00 32.23 32.52 1pwj h LYS 31 CO 0.00 0.32 -0.65 0.71 -2.27 0.00 0.00 179.45 177.56 1pwj s TYR 32 N -3.04 1.52 -0.19 1.91 2.02 0.11 -5.07 117.35 114.61 1pwj s TYR 32 Ca 0.03 -0.96 0.11 0.00 -0.37 0.00 0.00 57.07 55.88 1pwj s TYR 32 Cb 0.07 -0.88 0.29 0.00 -0.40 0.00 0.00 41.96 41.04 1pwj s TYR 32 CO 0.74 -0.09 1.29 0.09 -1.57 0.00 0.00 175.55 176.01 1pwj n ASN 33 N -0.40 -0.76 0.00 2.29 3.02 -1.26 -3.82 115.26 114.33 1pwj n ASN 33 Ca -0.05 -2.11 0.10 0.00 -0.03 0.00 0.00 54.58 52.50 1pwj n ASN 33 Cb 0.64 0.34 -0.06 0.00 -0.61 0.00 0.00 39.78 40.09 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.38 -2.62 0.00 0.00 177.26 174.26 1pwj n ILE 34 N -0.76 0.01 0.00 2.41 5.41 -1.26 -4.98 119.36 120.18 1pwj n ILE 34 Ca -0.16 -0.03 0.00 0.00 1.00 0.00 0.00 62.75 63.56 1pwj n ILE 34 Cb 0.83 0.82 0.00 0.00 -0.71 0.00 0.00 39.64 40.58 1pwj n ILE 34 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1pwj n GLU 35 N -1.55 0.00 0.08 0.38 -0.58 -1.26 -4.46 120.64 113.25 1pwj n GLU 35 Ca 0.04 0.00 -0.13 0.00 -0.42 0.00 0.00 57.16 56.65 1pwj n GLU 35 Cb 0.34 0.00 -0.08 0.00 -0.57 0.00 0.00 31.44 31.13 1pwj n GLU 35 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1pwj h LYS 36 N 0.00 -0.23 -0.17 3.49 1.57 -1.98 -2.84 116.57 116.41 1pwj h LYS 36 Ca 0.00 0.02 0.05 0.00 -1.87 0.00 0.00 60.65 58.85 1pwj h LYS 36 Cb 0.00 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.36 1pwj h LYS 36 CO 0.00 0.14 0.20 -0.44 -0.57 0.00 0.00 179.45 178.78 1pwj h ASP 37 N -0.66 0.00 0.43 0.86 5.19 -1.99 -1.86 116.42 118.38 1pwj h ASP 37 Ca -0.02 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.36 1pwj h ASP 37 Cb 0.48 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.99 1pwj h ASP 37 CO 0.04 0.00 -0.21 0.40 -3.12 0.00 0.00 179.24 176.35 1pwj h ILE 38 N 0.00 0.51 0.00 0.35 1.08 -1.84 -0.03 117.51 117.58 1pwj h ILE 38 Ca 0.08 -0.44 -0.00 0.00 -0.39 0.00 0.00 64.86 64.11 1pwj h ILE 38 Cb 0.48 0.69 -0.00 0.00 -3.07 0.00 0.00 36.82 34.92 1pwj h ILE 38 CO -0.00 0.07 -0.01 0.00 -0.69 0.00 0.00 178.15 177.52 1pwj h ALA 39 N -0.44 1.33 0.23 1.87 0.00 -1.14 -1.51 119.26 119.60 1pwj h ALA 39 Ca -0.06 -0.00 -0.33 0.00 0.00 0.00 0.00 54.91 54.52 1pwj h ALA 39 Cb 0.56 -0.00 0.03 0.00 0.00 0.00 0.00 17.79 18.38 1pwj h ALA 39 CO 0.10 0.01 -1.45 0.00 0.00 0.00 0.00 179.25 177.90 1pwj h ALA 40 N 1.99 -0.10 0.00 0.00 0.00 -1.18 -1.16 119.26 118.82 1pwj h ALA 40 Ca -0.00 -0.88 -0.06 0.00 0.00 0.00 0.00 54.91 53.97 1pwj h ALA 40 Cb 0.02 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1pwj h ALA 40 CO 0.00 0.76 -0.30 -0.92 0.00 0.00 0.00 179.25 178.79 1pwj h TYR 41 N 0.13 0.00 0.03 0.00 3.20 -0.04 0.81 116.97 121.10 1pwj h TYR 41 Ca -0.24 0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.57 1pwj h TYR 41 Cb 2.14 0.00 0.00 0.00 1.54 0.00 0.00 36.73 40.41 1pwj h TYR 41 CO 0.12 0.30 -0.30 0.82 -1.64 0.00 0.00 178.16 177.45 1pwj h ILE 42 N 0.00 1.66 -0.10 1.81 2.04 -1.36 -0.76 117.51 120.79 1pwj h ILE 42 Ca -0.00 -2.38 -0.08 0.00 1.00 0.00 0.00 64.86 63.39 1pwj h ILE 42 Cb 0.64 3.26 -0.01 0.00 -0.74 0.00 0.00 36.82 39.97 1pwj h ILE 42 CO 0.04 0.62 -0.32 0.50 0.00 0.00 0.00 178.15 178.99 1pwj h LYS 43 N -0.85 0.19 0.00 2.37 3.64 -1.09 -2.26 116.57 118.57 1pwj h LYS 43 Ca -0.06 -0.07 -0.20 0.00 -1.27 0.00 0.00 60.65 59.05 1pwj h LYS 43 Cb 1.18 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.96 1pwj h LYS 43 CO 0.02 0.49 -0.98 0.87 -2.27 0.00 0.00 179.45 177.58 1pwj h LYS 44 N 0.16 0.00 -0.41 1.90 1.57 0.56 -1.98 116.57 118.37 1pwj h LYS 44 Ca 0.02 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.66 1pwj h LYS 44 Cb 0.65 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.95 1pwj h LYS 44 CO 0.05 0.92 -0.32 1.49 -0.57 0.00 0.00 179.45 181.02 1pwj h GLU 45 N 0.00 0.93 0.14 3.15 4.57 -0.79 -0.13 114.58 122.45 1pwj h GLU 45 Ca -0.02 -0.45 -0.30 0.00 -1.18 0.00 0.00 59.36 57.41 1pwj h GLU 45 Cb 1.74 -0.00 0.00 0.00 -0.16 0.00 0.00 28.75 30.33 1pwj h GLU 45 CO 0.12 1.11 -1.42 0.74 -1.18 0.00 0.00 179.01 178.38 1pwj h PHE 46 N 0.77 0.55 0.00 0.92 -1.00 -1.50 -3.31 116.94 113.37 1pwj h PHE 46 Ca 0.08 -0.40 0.00 0.00 2.81 0.00 0.00 57.97 60.46 1pwj h PHE 46 Cb 0.90 -0.02 0.00 0.00 3.61 0.00 0.00 35.95 40.44 1pwj h PHE 46 CO 0.06 1.37 0.00 -0.44 -1.61 0.00 0.00 178.31 177.69 1pwj h ASP 47 N 0.08 0.00 -0.08 2.17 5.19 -1.37 0.35 116.42 122.75 1pwj h ASP 47 Ca -0.20 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.21 1pwj h ASP 47 Cb 2.02 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.53 1pwj h ASP 47 CO 0.19 0.00 0.00 2.29 -3.12 0.00 0.00 179.24 178.60 1pwj n LYS 48 N -2.72 1.41 0.00 3.56 2.85 -0.06 -3.08 118.16 120.12 1pwj n LYS 48 Ca 0.04 -0.62 0.00 0.00 -1.05 0.00 0.00 58.31 56.68 1pwj n LYS 48 Cb 0.44 -1.37 0.00 0.00 -0.65 0.00 0.00 35.03 33.46 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 -0.17 0.00 -0.09 -1.58 5.02 -1.17 -4.85 118.16 115.32 1pwj n LYS 49 Ca 0.16 0.00 0.08 0.00 -2.02 0.00 0.00 58.31 56.53 1pwj n LYS 49 Cb 0.22 -0.08 0.31 0.00 -0.02 0.00 0.00 35.03 35.46 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 -2.31 0.24 -1.50 2.13 4.01 0.12 -5.04 117.16 114.82 1pwj n TYR 50 Ca 0.00 -0.12 0.11 0.00 -0.16 0.00 0.00 57.90 57.73 1pwj n TYR 50 Cb 0.00 0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 38.97 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 0.16 -8.09 -4.43 7.72 3.02 -1.18 -4.88 115.26 107.59 1pwj n ASN 51 Ca 0.13 1.64 -0.30 0.00 -0.03 0.00 0.00 54.58 56.02 1pwj n ASN 51 Cb 0.26 -5.03 0.21 0.00 -0.61 0.00 0.00 39.78 34.61 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.65 -2.62 0.00 0.00 177.26 171.99 1pwj n PRO 52 N -3.67 -1.71 -3.79 3.52 -0.02 -1.26 -4.59 135.00 123.48 1pwj n PRO 52 Ca -0.06 -0.47 -0.17 0.00 -2.02 0.00 0.00 63.50 60.78 1pwj n PRO 52 Cb 0.61 -2.01 -0.17 0.00 -0.02 0.00 0.00 33.50 31.91 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 -2.38 0.02 0.07 3.45 -1.32 -1.26 -4.94 115.64 109.28 1pwj s THR 53 Ca 0.63 0.22 0.00 0.00 -1.21 0.00 0.00 61.69 61.34 1pwj s THR 53 Cb -0.21 -0.18 0.00 0.00 -1.51 0.00 0.00 72.50 70.61 1pwj s THR 53 CO 0.65 0.14 0.04 0.79 -2.21 0.00 0.00 174.62 174.03 1pwj n TRP 54 N 4.49 -1.04 -2.77 9.09 7.02 -1.26 -2.19 117.44 130.78 1pwj n TRP 54 Ca -0.20 -0.31 -0.10 0.00 -1.02 0.00 0.00 57.50 55.87 1pwj n TRP 54 Cb 0.50 -0.06 0.08 0.00 -2.42 0.00 0.00 31.31 29.42 1pwj n TRP 54 CO 0.00 0.00 0.00 0.72 -2.02 0.00 0.00 177.69 176.39 1pwj n HIS 55 N -0.56 -2.39 -1.59 -5.99 8.25 -0.78 -4.96 115.22 107.20 1pwj n HIS 55 Ca -0.01 -2.29 -0.49 0.00 -0.26 0.00 0.00 57.72 54.67 1pwj n HIS 55 Cb 0.08 1.37 -0.04 0.00 1.12 0.00 0.00 29.99 32.52 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 -0.03 4.46 -0.53 0.00 -1.09 0.21 -4.89 121.20 119.33 1pwj s ILE 57 Ca 0.75 -0.33 0.06 0.00 -2.23 0.00 0.00 60.65 58.91 1pwj s ILE 57 Cb -0.86 -2.94 0.23 0.00 -1.58 0.00 0.00 42.46 37.32 1pwj s ILE 57 CO 0.51 0.50 0.59 0.55 -1.23 0.00 0.00 174.94 175.86 1pwj n VAL 58 N 1.76 0.75 0.00 2.92 3.14 -1.26 -1.79 118.33 123.84 1pwj n VAL 58 Ca -0.17 -4.54 0.00 0.00 -2.96 0.00 0.00 64.34 56.68 1pwj n VAL 58 Cb 0.53 -2.01 0.00 0.00 -1.06 0.00 0.00 33.84 31.30 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 1.39 -1.70 2.68 7.55 0.00 -0.72 -4.98 105.19 109.41 1pwj n GLY 59 Ca 0.25 0.71 -0.10 0.00 0.00 0.00 0.00 46.02 46.88 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 0.84 -0.83 1.61 1.74 -1.25 -1.54 116.66 117.23 1pwj n ARG 60 Ca 0.00 -1.96 -0.04 0.00 -0.77 0.00 0.00 57.85 55.08 1pwj n ARG 60 Cb 0.00 -1.35 -0.02 0.00 -1.02 0.00 0.00 32.46 30.08 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 1.27 -3.56 0.05 0.55 6.94 -1.26 -4.75 115.26 114.49 1pwj n ASN 61 Ca 0.10 0.09 0.21 0.00 -0.02 0.00 0.00 54.58 54.96 1pwj n ASN 61 Cb 0.64 -2.57 0.72 0.00 -2.36 0.00 0.00 39.78 36.21 1pwj n ASN 61 CO 0.00 0.00 0.00 2.19 -1.03 0.00 0.00 177.26 178.42 1pwj h PHE 62 N 0.00 0.00 -1.34 -2.53 -5.15 -1.94 -0.54 116.94 105.43 1pwj h PHE 62 Ca -0.08 0.00 -0.57 0.00 -0.20 0.00 0.00 57.97 57.13 1pwj h PHE 62 Cb 0.67 0.00 -0.42 0.00 0.22 0.00 0.00 35.95 36.42 1pwj h PHE 62 CO 0.38 0.00 -0.78 0.41 -2.00 0.00 0.00 178.31 176.32 1pwj n GLY 63 N -1.52 5.80 2.28 6.09 0.00 -1.26 -4.92 105.19 111.66 1pwj n GLY 63 Ca 0.09 -2.65 -0.26 0.00 0.00 0.00 0.00 46.02 43.20 1pwj n GLY 63 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1pwj n SER 64 N -0.50 6.68 -2.25 1.61 3.41 -0.21 -4.54 113.62 117.82 1pwj n SER 64 Ca 0.38 -2.45 -0.30 0.00 -0.26 0.00 0.00 58.87 56.23 1pwj n SER 64 Cb 0.73 -1.37 0.10 0.00 -0.26 0.00 0.00 64.21 63.40 1pwj n SER 64 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pwj n TYR 65 N 3.35 3.00 -0.19 7.33 0.18 -1.26 -4.70 117.16 124.87 1pwj n TYR 65 Ca 0.59 -2.65 -0.06 0.00 1.88 0.00 0.00 57.90 57.67 1pwj n TYR 65 Cb 0.41 -1.29 0.00 0.00 -0.38 0.00 0.00 39.34 38.08 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -2.08 0.00 0.00 176.86 175.06 1pwj h VAL 66 N 0.99 0.18 -0.94 -3.48 2.07 -1.98 0.27 116.25 113.35 1pwj h VAL 66 Ca 0.58 0.00 0.25 0.00 0.82 0.00 0.00 66.70 68.35 1pwj h VAL 66 Cb 1.27 0.18 -0.06 0.00 -1.52 0.00 0.00 31.29 31.16 1pwj h VAL 66 CO 1.39 0.00 0.65 0.74 0.02 0.00 0.00 177.57 180.37 1pwj h THR 67 N -0.18 0.58 -0.25 2.57 2.02 -1.84 0.85 112.91 116.65 1pwj h THR 67 Ca 0.22 -0.06 0.07 0.00 0.77 0.00 0.00 66.41 67.41 1pwj h THR 67 Cb 0.55 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 67.32 1pwj h THR 67 CO -0.66 0.03 0.37 -0.74 0.37 0.00 0.00 175.52 174.90 1pwj h HIS 68 N 0.19 0.00 0.00 3.16 6.17 -0.83 -3.18 115.15 120.65 1pwj h HIS 68 Ca 0.48 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.56 1pwj h HIS 68 Cb 1.55 0.00 0.00 0.00 2.52 0.00 0.00 27.41 31.48 1pwj h HIS 68 CO -0.00 0.00 0.00 0.39 0.71 0.00 0.00 177.93 179.03 1pwj n GLU 69 N -3.48 0.00 0.00 5.26 4.71 0.29 -4.98 120.64 122.45 1pwj n GLU 69 Ca 0.04 0.04 0.00 0.00 -0.01 0.00 0.00 57.16 57.23 1pwj n GLU 69 Cb 0.50 -0.31 0.00 0.00 -1.01 0.00 0.00 31.44 30.63 1pwj n GLU 69 CO 0.00 0.00 0.00 -2.37 0.09 0.00 0.00 177.13 174.85 1pwj n THR 70 N -1.43 0.00 -2.05 2.62 5.66 -1.09 -4.65 114.28 113.35 1pwj n THR 70 Ca 0.00 0.00 -0.01 0.00 -3.05 0.00 0.00 64.05 60.99 1pwj n THR 70 Cb 0.00 0.00 -0.01 0.00 -1.55 0.00 0.00 70.33 68.77 1pwj n THR 70 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1pwj n LYS 71 N 0.00 0.00 -3.44 1.09 4.01 -1.26 -4.58 118.16 113.98 1pwj n LYS 71 Ca 0.00 -0.62 -0.33 0.00 -0.51 0.00 0.00 58.31 56.85 1pwj n LYS 71 Cb 0.00 -0.05 -0.06 0.00 -0.51 0.00 0.00 35.03 34.41 1pwj n LYS 71 CO 0.00 0.00 0.00 0.72 -1.11 0.00 0.00 177.40 177.01 1pwj n HIS 72 N 0.05 3.47 -4.23 2.13 8.25 -1.25 -4.92 115.22 118.71 1pwj n HIS 72 Ca -0.04 -3.82 -0.29 0.00 -0.26 0.00 0.00 57.72 53.31 1pwj n HIS 72 Cb 0.65 -0.87 -0.03 0.00 1.12 0.00 0.00 29.99 30.86 1pwj n HIS 72 CO 0.00 0.00 0.00 1.97 0.64 0.00 0.00 176.34 178.95 1pwj n PHE 73 N 1.44 0.11 0.00 4.41 1.16 -1.26 -0.25 117.46 123.07 1pwj n PHE 73 Ca 0.26 -2.44 0.00 0.00 -1.87 0.00 0.00 57.45 53.39 1pwj n PHE 73 Cb 0.38 -0.41 0.00 0.00 -1.61 0.00 0.00 39.48 37.83 1pwj n PHE 73 CO 0.00 0.00 0.00 1.51 -1.87 0.00 0.00 176.76 176.40 1pwj n ILE 74 N -1.62 0.00 -4.26 1.97 3.06 0.34 -1.78 119.36 117.07 1pwj n ILE 74 Ca -0.10 0.00 -0.23 0.00 -2.50 0.00 0.00 62.75 59.92 1pwj n ILE 74 Cb 0.65 0.00 -0.07 0.00 0.54 0.00 0.00 39.64 40.75 1pwj n ILE 74 CO 0.00 0.00 0.00 -0.72 -2.50 0.00 0.00 176.55 173.33 1pwj s TYR 75 N 0.00 2.65 0.11 9.51 1.13 -0.79 -1.28 117.35 128.68 1pwj s TYR 75 Ca 0.00 -0.32 -0.16 0.00 -1.41 0.00 0.00 57.07 55.18 1pwj s TYR 75 Cb 0.00 -1.38 0.03 0.00 -1.10 0.00 0.00 41.96 39.52 1pwj s TYR 75 CO 0.00 0.51 0.40 -0.59 -2.51 0.00 0.00 175.55 173.36 1pwj s PHE 76 N -2.41 -0.20 -0.22 -3.49 -0.71 0.13 -3.36 117.98 107.72 1pwj s PHE 76 Ca 0.34 -0.07 -0.05 0.00 -1.04 0.00 0.00 56.93 56.11 1pwj s PHE 76 Cb -0.04 0.24 -0.02 0.00 -1.21 0.00 0.00 43.02 42.00 1pwj s PHE 76 CO 0.20 -0.67 -0.01 -0.47 -1.34 0.00 0.00 175.22 172.93 1pwj s TYR 77 N -3.57 3.00 -0.24 3.49 5.04 0.36 -0.77 117.35 124.66 1pwj s TYR 77 Ca 0.02 -0.69 0.02 0.00 -2.44 0.00 0.00 57.07 53.98 1pwj s TYR 77 Cb 0.01 -2.12 0.05 0.00 0.35 0.00 0.00 41.96 40.25 1pwj s TYR 77 CO -0.10 -0.41 -0.13 -0.51 -1.34 0.00 0.00 175.55 173.06 1pwj s LEU 78 N 1.35 3.16 0.00 6.97 1.43 -0.40 -1.24 118.68 129.96 1pwj s LEU 78 Ca 0.04 -1.23 0.00 0.00 -1.03 0.00 0.00 54.13 51.92 1pwj s LEU 78 Cb -0.15 -1.54 0.00 0.00 0.03 0.00 0.00 46.19 44.54 1pwj s LEU 78 CO -0.00 -0.15 0.00 0.61 0.23 0.00 0.00 176.35 177.04 1pwj n GLY 79 N 4.48 0.19 1.68 -3.19 0.00 -1.26 -0.86 105.19 106.23 1pwj n GLY 79 Ca -0.16 0.66 0.03 0.00 0.00 0.00 0.00 46.02 46.56 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 0.46 -3.70 1.61 0.00 -1.26 -4.92 117.38 109.56 1pwj n GLN 80 Ca 0.00 -2.38 -0.13 0.00 0.00 0.00 0.00 57.00 54.49 1pwj n GLN 80 Cb 0.00 -0.42 -0.13 0.00 0.00 0.00 0.00 30.24 29.69 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 -0.94 -0.18 -0.09 -0.39 1.01 -0.04 -5.06 120.40 114.70 1pwj s VAL 81 Ca 0.33 0.20 -0.14 0.00 0.00 0.00 0.00 61.98 62.38 1pwj s VAL 81 Cb 0.38 -0.40 -0.05 0.00 0.00 0.00 0.00 36.38 36.31 1pwj s VAL 81 CO -0.14 0.08 0.34 0.00 0.00 0.00 0.00 175.10 175.38 1pwj s ALA 82 N 1.71 3.65 -0.08 5.51 0.00 -0.59 -1.28 121.76 130.69 1pwj s ALA 82 Ca -0.05 -0.36 0.03 0.00 0.00 0.00 0.00 51.96 51.58 1pwj s ALA 82 Cb -0.11 -2.37 -0.02 0.00 0.00 0.00 0.00 23.12 20.62 1pwj s ALA 82 CO -0.08 0.29 -0.16 0.42 0.00 0.00 0.00 175.76 176.22 1pwj s ILE 83 N -0.26 2.83 -0.27 0.00 1.01 0.05 -1.76 121.20 122.81 1pwj s ILE 83 Ca 0.20 -0.78 0.02 0.00 0.00 0.00 0.00 60.65 60.09 1pwj s ILE 83 Cb -0.14 -2.12 0.07 0.00 0.01 0.00 0.00 42.46 40.28 1pwj s ILE 83 CO 0.08 0.57 -0.03 -0.22 0.00 0.00 0.00 174.94 175.34 1pwj s LEU 84 N -0.26 3.09 -0.15 2.97 2.96 -0.74 -0.70 118.68 125.85 1pwj s LEU 84 Ca 0.01 -1.45 -0.04 0.00 -0.22 0.00 0.00 54.13 52.43 1pwj s LEU 84 Cb -0.13 -1.29 -0.03 0.00 0.50 0.00 0.00 46.19 45.24 1pwj s LEU 84 CO 0.03 -0.28 -0.03 -0.22 -1.32 0.00 0.00 176.35 174.53 1pwj s LEU 85 N 1.28 3.30 -0.01 -0.68 2.96 -0.41 0.65 118.68 125.78 1pwj s LEU 85 Ca -0.01 -0.10 -0.26 0.00 -0.22 0.00 0.00 54.13 53.54 1pwj s LEU 85 Cb -0.19 -1.79 0.06 0.00 0.50 0.00 0.00 46.19 44.77 1pwj s LEU 85 CO -0.08 0.18 0.58 0.72 -1.32 0.00 0.00 176.35 176.43 1pwj s PHE 86 N 0.28 -0.52 0.12 5.38 -0.12 -1.26 0.13 117.98 121.98 1pwj s PHE 86 Ca -0.03 0.78 0.07 0.00 -0.05 0.00 0.00 56.93 57.70 1pwj s PHE 86 Cb -0.14 0.36 -0.04 0.00 -0.63 0.00 0.00 43.02 42.57 1pwj s PHE 86 CO 0.03 -0.60 -0.16 0.21 -0.05 0.00 0.00 175.22 174.64 1pwj s LYS 87 N -1.70 1.05 -1.10 1.99 2.36 0.65 -1.86 119.74 121.14 1pwj s LYS 87 Ca -0.09 -1.20 -0.07 0.00 -2.55 0.00 0.00 55.97 52.06 1pwj s LYS 87 Cb -0.01 -1.07 0.29 0.00 -1.05 0.00 0.00 37.83 35.99 1pwj s LYS 87 CO 0.05 0.22 1.21 0.45 1.55 0.00 0.00 175.35 178.83 1pwj n SER 88 N 0.75 5.73 0.00 1.43 2.88 -0.93 -3.91 113.62 119.57 1pwj n SER 88 Ca -0.17 -3.16 0.00 0.00 -1.33 0.00 0.00 58.87 54.21 1pwj n SER 88 Cb 0.56 -1.33 0.00 0.00 -0.75 0.00 0.00 64.21 62.69 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42