#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 -7.82 -2.68 6.12 2.88 -1.26 -5.00 113.62 105.85 1pwj n SER 2 Ca 0.00 1.67 -0.02 0.00 -1.33 0.00 0.00 58.87 59.19 1pwj n SER 2 Cb 0.00 -4.72 0.03 0.00 -0.75 0.00 0.00 64.21 58.77 1pwj n SER 2 CO 0.00 0.00 0.00 1.51 -1.23 0.00 0.00 175.04 175.32 1pwj s ASP 3 N -5.71 -0.24 -0.02 -3.46 -4.77 -1.26 -5.02 116.67 96.19 1pwj s ASP 3 Ca 0.00 -0.25 0.16 0.00 -3.30 0.00 0.00 52.55 49.16 1pwj s ASP 3 Cb 0.00 0.31 -0.24 0.00 -1.09 0.00 0.00 42.92 41.90 1pwj s ASP 3 CO 0.00 -0.01 0.39 -1.14 0.70 0.00 0.00 175.17 175.11 1pwj n ARG 4 N 2.81 0.67 -2.54 2.11 3.00 -1.26 -5.07 116.66 116.39 1pwj n ARG 4 Ca 0.10 -0.13 -0.02 0.00 -0.00 0.00 0.00 57.85 57.80 1pwj n ARG 4 Cb 0.65 -1.36 0.00 0.00 0.00 0.00 0.00 32.46 31.75 1pwj n ARG 4 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1pwj n LYS 5 N -1.96 -2.54 -1.50 -0.14 4.01 -1.26 -4.86 118.16 109.91 1pwj n LYS 5 Ca -0.02 2.19 0.00 0.00 -0.51 0.00 0.00 58.31 59.97 1pwj n LYS 5 Cb 0.39 -4.72 0.00 0.00 -0.51 0.00 0.00 35.03 30.19 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pwj n ALA 6 N 0.24 -2.32 -3.27 7.82 0.00 -1.26 -5.02 120.51 116.70 1pwj n ALA 6 Ca 0.04 0.34 -0.22 0.00 0.00 0.00 0.00 53.44 53.60 1pwj n ALA 6 Cb 0.14 -1.18 -0.08 0.00 0.00 0.00 0.00 19.45 18.33 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 -0.93 0.01 -0.05 0.00 1.01 -0.59 -5.01 120.40 114.83 1pwj s VAL 7 Ca 0.00 -2.15 -0.29 0.00 0.00 0.00 0.00 61.98 59.54 1pwj s VAL 7 Cb 0.00 -0.96 -0.07 0.00 0.00 0.00 0.00 36.38 35.35 1pwj s VAL 7 CO 0.00 -0.94 2.02 -0.63 0.00 0.00 0.00 175.10 175.56 1pwj s ILE 8 N 0.38 3.06 0.05 2.22 1.01 -1.26 -1.36 121.20 125.29 1pwj s ILE 8 Ca 0.30 0.07 -0.18 0.00 0.00 0.00 0.00 60.65 60.83 1pwj s ILE 8 Cb 0.00 -3.05 -0.16 0.00 0.01 0.00 0.00 42.46 39.26 1pwj s ILE 8 CO -0.14 -0.02 1.28 0.50 0.00 0.00 0.00 174.94 176.56 1pwj h LYS 9 N 11.96 0.49 -2.18 2.79 1.63 -1.83 -3.45 116.57 125.98 1pwj h LYS 9 Ca -0.46 -0.33 -0.07 0.00 -0.85 0.00 0.00 60.65 58.94 1pwj h LYS 9 Cb 1.23 0.05 -0.26 0.00 -0.60 0.00 0.00 32.23 32.65 1pwj h LYS 9 CO 0.95 0.95 -0.35 1.21 -3.45 0.00 0.00 179.45 178.76 1pwj s ASN 10 N -6.48 -0.37 -0.94 4.20 2.47 -1.05 -5.07 114.94 107.71 1pwj s ASN 10 Ca -0.13 0.90 -0.08 0.00 0.42 0.00 0.00 52.86 53.96 1pwj s ASN 10 Cb 0.06 1.50 0.24 0.00 -1.45 0.00 0.00 41.25 41.59 1pwj s ASN 10 CO 0.80 -0.25 0.87 0.00 -3.72 0.00 0.00 177.10 174.81 1pwj s ALA 11 N 2.66 4.33 -1.51 1.71 0.00 -1.26 -2.07 121.76 125.63 1pwj s ALA 11 Ca 0.03 -3.64 0.30 0.00 0.00 0.00 0.00 51.96 48.64 1pwj s ALA 11 Cb -0.13 -3.29 1.47 0.00 0.00 0.00 0.00 23.12 21.17 1pwj s ALA 11 CO -0.15 -2.20 2.02 -3.47 0.00 0.00 0.00 175.76 171.96 1pwj n ASP 12 N 3.04 0.11 -4.94 0.00 2.03 -1.22 -4.84 116.55 110.73 1pwj n ASP 12 Ca 0.19 -0.29 -0.24 0.00 0.52 0.00 0.00 54.79 54.97 1pwj n ASP 12 Cb 0.41 -0.22 0.00 0.00 -0.72 0.00 0.00 41.12 40.59 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 -2.52 3.24 0.00 -0.67 1.75 0.03 -4.56 119.30 116.58 1pwj s MET 13 Ca 0.30 -0.37 0.00 0.00 -1.25 0.00 0.00 55.69 54.36 1pwj s MET 13 Cb 0.20 -2.57 0.00 0.00 2.84 0.00 0.00 34.83 35.30 1pwj s MET 13 CO 0.46 -0.14 0.77 0.43 -0.65 0.00 0.00 175.02 175.90 1pwj n SER 14 N -2.01 0.00 0.00 1.11 7.64 -1.26 -4.87 113.62 114.23 1pwj n SER 14 Ca -0.01 0.77 0.00 0.00 1.01 0.00 0.00 58.87 60.65 1pwj n SER 14 Cb 0.57 -0.27 0.00 0.00 -1.01 0.00 0.00 64.21 63.50 1pwj n SER 14 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1pwj n GLU 15 N -2.08 0.00 -0.04 1.43 2.13 -1.26 -4.97 120.64 115.85 1pwj n GLU 15 Ca 0.00 0.00 0.12 0.00 0.66 0.00 0.00 57.16 57.94 1pwj n GLU 15 Cb 0.00 0.00 0.52 0.00 0.27 0.00 0.00 31.44 32.23 1pwj n GLU 15 CO 0.00 0.00 0.00 -0.44 -0.41 0.00 0.00 177.13 176.28 1pwj h ASP 16 N 0.00 0.32 1.03 4.31 3.32 -1.99 0.73 116.42 124.14 1pwj h ASP 16 Ca 0.00 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 56.94 1pwj h ASP 16 Cb 0.00 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.47 1pwj h ASP 16 CO 0.00 0.20 -0.53 0.24 -1.72 0.00 0.00 179.24 177.43 1pwj h MET 17 N 0.36 0.00 -0.24 3.56 2.86 -1.93 0.71 114.93 120.25 1pwj h MET 17 Ca 0.24 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.84 1pwj h MET 17 Cb 0.48 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.14 1pwj h MET 17 CO -0.06 0.53 -0.01 1.96 1.06 0.00 0.00 176.91 180.39 1pwj h GLN 18 N 0.00 0.43 0.06 1.72 4.20 -1.23 0.78 115.11 121.07 1pwj h GLN 18 Ca -0.01 -0.14 -0.24 0.00 0.06 0.00 0.00 58.65 58.32 1pwj h GLN 18 Cb 1.19 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.92 1pwj h GLN 18 CO 0.07 0.61 -1.12 1.96 -0.67 0.00 0.00 178.83 179.68 1pwj h GLN 19 N 0.19 0.14 0.00 1.46 4.20 -1.36 -2.58 115.11 117.16 1pwj h GLN 19 Ca 0.07 -0.24 -0.00 0.00 0.06 0.00 0.00 58.65 58.54 1pwj h GLN 19 Cb 0.42 0.09 0.00 0.00 0.30 0.00 0.00 27.48 28.29 1pwj h GLN 19 CO 0.01 1.11 -0.00 0.22 -0.67 0.00 0.00 178.83 179.50 1pwj h ASP 20 N 0.04 -0.00 -0.17 1.46 1.82 0.52 -2.57 116.42 117.51 1pwj h ASP 20 Ca -0.07 -0.63 0.01 0.00 -0.39 0.00 0.00 57.03 55.95 1pwj h ASP 20 Cb 1.87 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 41.86 1pwj h ASP 20 CO 0.17 0.63 0.06 0.00 -1.61 0.00 0.00 179.24 178.49 1pwj h ALA 21 N 0.36 0.19 0.00 -0.78 0.00 0.47 1.25 119.26 120.75 1pwj h ALA 21 Ca -0.00 0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.95 1pwj h ALA 21 Cb 0.63 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.38 1pwj h ALA 21 CO 0.00 -0.37 -0.20 0.28 0.00 0.00 0.00 179.25 178.96 1pwj h VAL 22 N 0.15 0.52 0.00 0.00 2.07 -1.54 0.77 116.25 118.23 1pwj h VAL 22 Ca 0.07 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.54 1pwj h VAL 22 Cb 0.04 0.52 -0.01 0.00 -1.52 0.00 0.00 31.29 30.32 1pwj h VAL 22 CO -0.07 0.00 -0.27 0.44 0.02 0.00 0.00 177.57 177.70 1pwj h ASP 23 N -0.33 0.00 0.41 0.57 5.19 -1.27 -0.36 116.42 120.63 1pwj h ASP 23 Ca 0.06 0.00 -0.16 0.00 -0.62 0.00 0.00 57.03 56.31 1pwj h ASP 23 Cb 0.40 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.90 1pwj h ASP 23 CO -0.18 0.27 -0.67 0.00 -3.12 0.00 0.00 179.24 175.54 1pwj h ALA 25 N 1.14 0.51 0.06 0.00 0.00 0.94 -0.59 119.26 121.33 1pwj h ALA 25 Ca -0.01 -0.69 -0.13 0.00 0.00 0.00 0.00 54.91 54.08 1pwj h ALA 25 Cb 1.20 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.88 1pwj h ALA 25 CO 0.10 0.95 -0.54 1.15 0.00 0.00 0.00 179.25 180.91 1pwj h THR 26 N 0.00 1.54 0.00 0.00 2.02 -0.84 -2.19 112.91 113.44 1pwj h THR 26 Ca -0.01 -2.29 -0.06 0.00 0.77 0.00 0.00 66.41 64.82 1pwj h THR 26 Cb 1.58 3.01 -0.01 0.00 -1.74 0.00 0.00 68.15 70.99 1pwj h THR 26 CO 0.10 0.64 -0.29 1.56 0.37 0.00 0.00 175.52 177.89 1pwj h GLN 27 N -0.42 0.00 0.00 6.66 4.20 -0.42 -1.94 115.11 123.19 1pwj h GLN 27 Ca -0.08 0.00 -0.22 0.00 0.06 0.00 0.00 58.65 58.40 1pwj h GLN 27 Cb 1.35 0.00 0.02 0.00 0.30 0.00 0.00 27.48 29.15 1pwj h GLN 27 CO 0.10 0.29 -0.87 0.00 -0.67 0.00 0.00 178.83 177.69 1pwj h ALA 28 N 1.71 0.10 0.00 3.87 0.00 -1.14 -0.59 119.26 123.21 1pwj h ALA 28 Ca -0.00 -0.65 -0.15 0.00 0.00 0.00 0.00 54.91 54.10 1pwj h ALA 28 Cb 0.83 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.64 1pwj h ALA 28 CO 0.04 0.55 -0.73 0.52 0.00 0.00 0.00 179.25 179.62 1pwj h MET 29 N 0.18 0.00 0.16 0.00 2.86 -1.33 0.17 114.93 116.97 1pwj h MET 29 Ca -0.11 0.00 -0.26 0.00 -2.06 0.00 0.00 59.70 57.27 1pwj h MET 29 Cb 1.55 0.00 0.02 0.00 0.06 0.00 0.00 31.60 33.23 1pwj h MET 29 CO 0.17 0.73 -1.21 1.05 1.06 0.00 0.00 176.91 178.71 1pwj h GLU 30 N 0.00 0.34 0.00 1.72 4.11 -1.42 -3.31 114.58 116.01 1pwj h GLU 30 Ca -0.01 -0.58 -0.02 0.00 0.07 0.00 0.00 59.36 58.82 1pwj h GLU 30 Cb 1.31 0.21 -0.00 0.00 0.50 0.00 0.00 28.75 30.77 1pwj h GLU 30 CO 0.10 1.28 -0.11 -0.22 0.07 0.00 0.00 179.01 180.12 1pwj h LYS 31 N -0.21 0.00 -3.48 1.06 3.64 -1.16 -3.46 116.57 112.96 1pwj h LYS 31 Ca -0.23 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.09 1pwj h LYS 31 Cb 1.82 0.00 -0.13 0.00 -0.41 0.00 0.00 32.23 33.51 1pwj h LYS 31 CO 0.15 0.11 -0.12 0.71 -2.27 0.00 0.00 179.45 178.03 1pwj s TYR 32 N -3.35 -0.09 0.00 1.91 2.02 0.58 -5.04 117.35 113.38 1pwj s TYR 32 Ca 0.04 -0.25 0.00 0.00 -0.37 0.00 0.00 57.07 56.49 1pwj s TYR 32 Cb 0.07 0.21 0.00 0.00 -0.40 0.00 0.00 41.96 41.84 1pwj s TYR 32 CO 0.64 -0.71 0.82 0.09 -1.57 0.00 0.00 175.55 174.82 1pwj n ASN 33 N -0.22 0.00 0.09 2.29 3.02 -1.26 -3.53 115.26 115.65 1pwj n ASN 33 Ca -0.14 -1.66 0.12 0.00 -0.03 0.00 0.00 54.58 52.86 1pwj n ASN 33 Cb 0.63 -0.13 0.45 0.00 -0.61 0.00 0.00 39.78 40.12 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 0.00 0.64 0.00 2.41 2.08 -1.26 -4.90 119.36 118.32 1pwj n ILE 34 Ca 0.00 -0.03 0.00 0.00 0.56 0.00 0.00 62.75 63.28 1pwj n ILE 34 Cb 0.63 -0.81 0.00 0.00 -0.75 0.00 0.00 39.64 38.72 1pwj n ILE 34 CO 0.00 0.00 0.00 -0.62 0.56 0.00 0.00 176.55 176.49 1pwj n GLU 35 N -2.10 0.00 0.20 0.38 1.02 -1.26 -4.40 120.64 114.48 1pwj n GLU 35 Ca 0.04 0.00 -0.11 0.00 -0.02 0.00 0.00 57.16 57.07 1pwj n GLU 35 Cb 0.33 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.69 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 -0.54 -0.52 3.49 1.57 -1.93 -3.04 116.57 115.61 1pwj h LYS 36 Ca 0.00 0.04 0.15 0.00 -1.87 0.00 0.00 60.65 58.97 1pwj h LYS 36 Cb 0.00 0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.41 1pwj h LYS 36 CO 0.00 -0.26 0.47 0.22 -0.57 0.00 0.00 179.45 179.31 1pwj h ASP 37 N -1.05 0.00 0.40 0.86 1.82 -1.98 -0.68 116.42 115.79 1pwj h ASP 37 Ca -0.06 0.00 -0.02 0.00 -0.39 0.00 0.00 57.03 56.56 1pwj h ASP 37 Cb 0.53 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.54 1pwj h ASP 37 CO 0.09 0.00 -0.19 0.40 -1.61 0.00 0.00 179.24 177.93 1pwj h ILE 38 N 0.00 0.61 -0.13 2.25 1.08 -1.86 0.24 117.51 119.70 1pwj h ILE 38 Ca 0.24 -0.12 0.04 0.00 -0.39 0.00 0.00 64.86 64.64 1pwj h ILE 38 Cb 1.18 0.67 -0.01 0.00 -3.07 0.00 0.00 36.82 35.60 1pwj h ILE 38 CO -0.00 0.02 0.12 0.00 -0.69 0.00 0.00 178.15 177.60 1pwj h ALA 39 N -0.03 1.87 0.22 1.87 0.00 -1.03 0.80 119.26 122.96 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 0.45 0.01 0.03 0.00 0.00 0.00 0.00 17.79 18.28 1pwj h ALA 39 CO 0.09 -0.19 -1.47 0.00 0.00 0.00 0.00 179.25 177.68 1pwj h ALA 40 N 1.88 -0.06 0.00 0.00 0.00 -1.17 -1.68 119.26 118.23 1pwj h ALA 40 Ca 0.06 -0.90 -0.08 0.00 0.00 0.00 0.00 54.91 53.99 1pwj h ALA 40 Cb 0.31 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1pwj h ALA 40 CO -0.00 0.80 -0.40 -0.92 0.00 0.00 0.00 179.25 178.73 1pwj h TYR 41 N 0.13 0.00 0.05 0.00 3.20 0.62 0.64 116.97 121.62 1pwj h TYR 41 Ca -0.24 0.00 -0.08 0.00 3.14 0.00 0.00 58.73 61.55 1pwj h TYR 41 Cb 2.12 0.00 0.01 0.00 1.54 0.00 0.00 36.73 40.40 1pwj h TYR 41 CO 0.11 0.40 -0.33 0.82 -1.64 0.00 0.00 178.16 177.51 1pwj h ILE 42 N 0.00 1.67 -0.57 1.81 2.04 -0.94 -2.58 117.51 118.94 1pwj h ILE 42 Ca -0.00 -2.38 -0.08 0.00 1.00 0.00 0.00 64.86 63.40 1pwj h ILE 42 Cb 0.83 3.26 -0.02 0.00 -0.74 0.00 0.00 36.82 40.14 1pwj h ILE 42 CO 0.05 0.64 0.04 0.50 0.00 0.00 0.00 178.15 179.39 1pwj h LYS 43 N -0.71 0.95 0.48 2.37 3.11 -1.24 -2.20 116.57 119.33 1pwj h LYS 43 Ca -0.06 -0.26 -0.01 0.00 -2.81 0.00 0.00 60.65 57.51 1pwj h LYS 43 Cb 1.24 -0.11 -0.01 0.00 -1.00 0.00 0.00 32.23 32.35 1pwj h LYS 43 CO 0.06 0.91 -0.38 -0.22 -2.81 0.00 0.00 179.45 177.02 1pwj h LYS 44 N 0.88 -0.82 -0.15 1.90 1.63 0.24 0.34 116.57 120.59 1pwj h LYS 44 Ca 0.17 0.06 0.04 0.00 -0.85 0.00 0.00 60.65 60.07 1pwj h LYS 44 Cb 0.46 0.19 -0.04 0.00 -0.60 0.00 0.00 32.23 32.23 1pwj h LYS 44 CO 0.02 -0.55 -0.12 0.93 -3.45 0.00 0.00 179.45 176.29 1pwj h GLU 45 N -0.85 -0.12 0.00 1.90 5.08 -1.37 0.60 114.58 119.82 1pwj h GLU 45 Ca -0.05 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.30 1pwj h GLU 45 Cb 0.73 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.00 1pwj h GLU 45 CO -0.00 -0.08 -0.07 0.74 -1.00 0.00 0.00 179.01 178.59 1pwj h PHE 46 N -0.13 0.00 0.00 4.33 0.04 -1.26 0.81 116.94 120.73 1pwj h PHE 46 Ca 0.09 0.00 -0.16 0.00 2.80 0.00 0.00 57.97 60.71 1pwj h PHE 46 Cb 0.27 0.00 -0.03 0.00 2.20 0.00 0.00 35.95 38.39 1pwj h PHE 46 CO -0.25 0.07 -1.13 0.22 -0.60 0.00 0.00 178.31 176.63 1pwj h ASP 47 N 0.00 0.00 0.88 2.17 3.58 0.13 -2.40 116.42 120.78 1pwj h ASP 47 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1pwj h ASP 47 Cb 0.19 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.24 1pwj h ASP 47 CO 0.01 0.60 -0.87 0.50 -2.88 0.00 0.00 179.24 176.60 1pwj h LYS 48 N 0.00 0.00 0.00 0.28 3.64 0.10 -3.01 116.57 117.58 1pwj h LYS 48 Ca -0.11 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 1pwj h LYS 48 Cb 1.55 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.37 1pwj h LYS 48 CO 0.06 0.00 -0.80 1.63 -2.27 0.00 0.00 179.45 178.06 1pwj n LYS 49 N -2.39 0.43 -0.37 1.90 5.02 0.20 -4.60 118.16 118.34 1pwj n LYS 49 Ca 0.01 0.17 0.06 0.00 -2.02 0.00 0.00 58.31 56.53 1pwj n LYS 49 Cb 0.50 -1.24 0.22 0.00 -0.02 0.00 0.00 35.03 34.48 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 -4.16 0.89 -1.52 2.13 4.02 -0.91 -5.04 117.16 112.57 1pwj n TYR 50 Ca -0.11 -0.36 0.13 0.00 -0.01 0.00 0.00 57.90 57.55 1pwj n TYR 50 Cb 0.42 -0.16 -0.07 0.00 -0.02 0.00 0.00 39.34 39.51 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 0.59 -8.18 -4.10 7.72 3.02 -1.14 -4.89 115.26 108.28 1pwj n ASN 51 Ca 0.15 1.62 -0.29 0.00 -0.03 0.00 0.00 54.58 56.04 1pwj n ASN 51 Cb 0.58 -5.14 0.24 0.00 -0.61 0.00 0.00 39.78 34.85 1pwj n ASN 51 CO 0.00 0.00 0.00 -0.81 -2.62 0.00 0.00 177.26 173.83 1pwj n PRO 52 N -3.90 -2.87 -3.97 3.52 -0.04 -1.22 -4.58 135.00 121.93 1pwj n PRO 52 Ca -0.07 -0.83 -0.31 0.00 -0.04 0.00 0.00 63.50 62.25 1pwj n PRO 52 Cb 0.64 -1.94 -0.15 0.00 -0.04 0.00 0.00 33.50 32.01 1pwj n PRO 52 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1pwj s THR 53 N -2.27 1.92 0.00 0.52 -1.32 -1.26 -4.89 115.64 108.34 1pwj s THR 53 Ca 0.63 -1.89 0.00 0.00 -1.21 0.00 0.00 61.69 59.22 1pwj s THR 53 Cb -0.18 -2.31 0.00 0.00 -1.51 0.00 0.00 72.50 68.50 1pwj s THR 53 CO 0.62 -0.43 0.00 0.79 -2.21 0.00 0.00 174.62 173.39 1pwj n TRP 54 N 4.45 -2.66 0.00 9.09 7.02 -1.26 -2.77 117.44 131.30 1pwj n TRP 54 Ca -0.03 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.45 1pwj n TRP 54 Cb 0.42 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.31 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 -0.89 0.00 -1.96 -5.99 -0.00 -1.19 -4.99 115.22 100.19 1pwj n HIS 55 Ca 0.00 0.00 -0.37 0.00 0.46 0.00 0.00 57.72 57.81 1pwj n HIS 55 Cb 0.00 0.00 0.03 0.00 -0.12 0.00 0.00 29.99 29.90 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 -1.48 3.05 -0.50 0.00 -1.09 0.26 -4.80 121.20 116.64 1pwj s ILE 57 Ca 0.74 -1.15 0.05 0.00 -2.23 0.00 0.00 60.65 58.06 1pwj s ILE 57 Cb -0.34 -2.33 0.19 0.00 -1.58 0.00 0.00 42.46 38.41 1pwj s ILE 57 CO 0.38 0.29 0.45 0.52 -1.23 0.00 0.00 174.94 175.35 1pwj n VAL 58 N 1.35 -0.09 0.00 2.92 0.31 -1.26 -1.88 118.33 119.68 1pwj n VAL 58 Ca -0.16 -4.06 0.00 0.00 -0.01 0.00 0.00 64.34 60.12 1pwj n VAL 58 Cb 0.52 -1.88 0.00 0.00 -0.91 0.00 0.00 33.84 31.57 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 2.17 -2.43 0.00 2.92 0.00 -0.87 -4.95 105.19 102.02 1pwj n GLY 59 Ca 0.26 0.79 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 0.54 0.00 0.00 0.00 173.32 173.86 1pwj n ARG 60 N 0.00 0.00 -0.22 1.61 1.74 -1.22 -1.25 116.66 117.32 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 -0.93 0.00 0.06 0.55 2.04 -1.26 -4.79 115.26 110.93 1pwj n ASN 61 Ca 0.00 -1.08 0.21 0.00 -0.44 0.00 0.00 54.58 53.27 1pwj n ASN 61 Cb 0.00 -0.02 0.72 0.00 -2.53 0.00 0.00 39.78 37.95 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 -1.43 -2.53 -5.15 -1.97 -1.68 116.94 104.19 1pwj h PHE 62 Ca 0.00 0.00 -0.48 0.00 -0.20 0.00 0.00 57.97 57.29 1pwj h PHE 62 Cb 1.03 0.00 -0.41 0.00 0.22 0.00 0.00 35.95 36.79 1pwj h PHE 62 CO -0.10 0.00 -0.96 0.41 -2.00 0.00 0.00 178.31 175.66 1pwj n GLY 63 N -1.51 3.86 2.42 6.09 0.00 -1.26 -4.95 105.19 109.84 1pwj n GLY 63 Ca 0.09 -2.05 -0.40 0.00 0.00 0.00 0.00 46.02 43.66 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 -0.21 8.20 -1.60 1.61 3.41 -0.63 -4.66 113.62 119.73 1pwj n SER 64 Ca 0.24 -2.90 -0.12 0.00 -0.26 0.00 0.00 58.87 55.84 1pwj n SER 64 Cb 0.70 -1.45 0.08 0.00 -0.26 0.00 0.00 64.21 63.28 1pwj n SER 64 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 1pwj n TYR 65 N 2.63 1.46 0.00 7.33 4.01 -1.26 -4.69 117.16 126.65 1pwj n TYR 65 Ca 0.69 -1.20 0.00 0.00 -0.16 0.00 0.00 57.90 57.23 1pwj n TYR 65 Cb 0.25 -0.61 0.00 0.00 -0.31 0.00 0.00 39.34 38.67 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 -0.24 0.00 -0.09 -0.72 0.31 -1.26 -1.84 118.33 114.48 1pwj n VAL 66 Ca 0.29 1.14 0.23 0.00 -0.01 0.00 0.00 64.34 65.99 1pwj n VAL 66 Cb 1.02 -1.81 0.68 0.00 -0.91 0.00 0.00 33.84 32.83 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 0.66 -0.03 2.52 2.02 -1.87 0.34 112.91 116.56 1pwj h THR 67 Ca 0.00 -0.02 0.01 0.00 0.77 0.00 0.00 66.41 67.17 1pwj h THR 67 Cb 0.00 0.61 -0.00 0.00 -1.74 0.00 0.00 68.15 67.02 1pwj h THR 67 CO 0.00 0.01 0.17 -0.74 0.37 0.00 0.00 175.52 175.33 1pwj h HIS 68 N 0.05 0.00 0.00 3.16 6.17 -1.69 -3.09 115.15 119.75 1pwj h HIS 68 Ca 0.34 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.42 1pwj h HIS 68 Cb 1.29 0.00 0.00 0.00 2.52 0.00 0.00 27.41 31.22 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 -3.13 0.00 0.00 5.26 4.71 0.12 -4.98 120.64 122.62 1pwj n GLU 69 Ca -0.02 0.28 0.00 0.00 -0.01 0.00 0.00 57.16 57.41 1pwj n GLU 69 Cb 0.24 -0.76 0.00 0.00 -1.01 0.00 0.00 31.44 29.91 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 -1.54 0.00 -1.88 2.62 5.66 -1.17 -3.84 114.28 114.13 1pwj n THR 70 Ca 0.00 0.00 -0.04 0.00 -3.05 0.00 0.00 64.05 60.96 1pwj n THR 70 Cb 0.00 0.00 -0.04 0.00 -1.55 0.00 0.00 70.33 68.74 1pwj n THR 70 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1pwj n LYS 71 N -0.20 0.00 -3.62 1.09 3.00 -1.26 -4.80 118.16 112.37 1pwj n LYS 71 Ca 0.00 -0.51 -0.27 0.00 -0.00 0.00 0.00 58.31 57.53 1pwj n LYS 71 Cb 0.00 0.31 -0.10 0.00 0.00 0.00 0.00 35.03 35.24 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 0.00 2.87 -4.44 5.64 8.25 -1.24 -4.93 115.22 121.36 1pwj n HIS 72 Ca -0.14 -4.13 -0.21 0.00 -0.26 0.00 0.00 57.72 52.98 1pwj n HIS 72 Cb 0.54 -0.51 -0.04 0.00 1.12 0.00 0.00 29.99 31.10 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 1.53 0.64 0.00 4.41 1.16 -1.26 0.10 117.46 124.04 1pwj n PHE 73 Ca 0.25 -1.62 0.00 0.00 -1.87 0.00 0.00 57.45 54.21 1pwj n PHE 73 Cb 0.40 -0.22 0.00 0.00 -1.61 0.00 0.00 39.48 38.04 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 -0.86 0.00 -4.46 1.97 3.06 0.23 -0.79 119.36 118.51 1pwj n ILE 74 Ca -0.13 0.00 -0.25 0.00 -2.50 0.00 0.00 62.75 59.87 1pwj n ILE 74 Cb 0.42 0.00 -0.13 0.00 0.54 0.00 0.00 39.64 40.47 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 1.89 0.20 9.51 -0.85 -0.88 -1.09 117.35 126.14 1pwj s TYR 75 Ca 0.00 -0.40 -0.01 0.00 -0.52 0.00 0.00 57.07 56.14 1pwj s TYR 75 Cb 0.00 -1.07 -0.04 0.00 0.38 0.00 0.00 41.96 41.23 1pwj s TYR 75 CO 0.00 0.18 0.14 -0.59 -1.52 0.00 0.00 175.55 173.76 1pwj s PHE 76 N -1.00 1.14 -0.04 -3.49 -0.71 0.18 -2.54 117.98 111.52 1pwj s PHE 76 Ca 0.08 -1.36 0.07 0.00 -1.04 0.00 0.00 56.93 54.67 1pwj s PHE 76 Cb -0.10 -0.54 -0.01 0.00 -1.21 0.00 0.00 43.02 41.16 1pwj s PHE 76 CO 0.03 -0.65 -0.24 -0.47 -1.34 0.00 0.00 175.22 172.55 1pwj s TYR 77 N -4.14 2.24 -0.05 3.49 6.14 -0.47 -0.00 117.35 124.56 1pwj s TYR 77 Ca 0.39 -0.54 0.02 0.00 0.64 0.00 0.00 57.07 57.57 1pwj s TYR 77 Cb 0.07 -1.46 0.01 0.00 0.42 0.00 0.00 41.96 41.00 1pwj s TYR 77 CO 0.12 -0.12 -0.09 -0.51 0.64 0.00 0.00 175.55 175.59 1pwj s LEU 78 N -0.35 1.56 0.00 6.97 1.43 0.08 -1.54 118.68 126.82 1pwj s LEU 78 Ca 0.03 -0.22 0.00 0.00 -1.03 0.00 0.00 54.13 52.91 1pwj s LEU 78 Cb -0.11 -0.64 0.00 0.00 0.03 0.00 0.00 46.19 45.46 1pwj s LEU 78 CO 0.01 0.01 0.00 0.61 0.23 0.00 0.00 176.35 177.21 1pwj n GLY 79 N 3.80 0.36 1.95 -3.19 0.00 -1.26 0.16 105.19 107.01 1pwj n GLY 79 Ca -0.23 0.43 0.02 0.00 0.00 0.00 0.00 46.02 46.24 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 0.79 -4.02 1.61 -0.00 -1.26 -4.97 117.38 109.53 1pwj n GLN 80 Ca 0.00 -2.66 -0.10 0.00 -0.00 0.00 0.00 57.00 54.24 1pwj n GLN 80 Cb 0.00 -0.71 -0.11 0.00 -0.00 0.00 0.00 30.24 29.42 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 -1.63 0.29 -0.24 -0.39 1.01 0.12 -5.08 120.40 114.48 1pwj s VAL 81 Ca 0.32 -1.03 -0.05 0.00 0.00 0.00 0.00 61.98 61.23 1pwj s VAL 81 Cb 0.36 -0.47 -0.00 0.00 0.00 0.00 0.00 36.38 36.27 1pwj s VAL 81 CO -0.11 -0.48 -0.01 0.00 0.00 0.00 0.00 175.10 174.50 1pwj s ALA 82 N -1.57 2.89 -0.15 5.51 0.00 -0.38 -0.74 121.76 127.32 1pwj s ALA 82 Ca -0.12 -1.24 -0.05 0.00 0.00 0.00 0.00 51.96 50.54 1pwj s ALA 82 Cb -0.09 -1.82 -0.04 0.00 0.00 0.00 0.00 23.12 21.17 1pwj s ALA 82 CO -0.01 -0.56 0.04 0.42 0.00 0.00 0.00 175.76 175.65 1pwj s ILE 83 N 1.48 4.58 -0.04 0.00 1.09 1.00 -2.06 121.20 127.25 1pwj s ILE 83 Ca 0.05 -0.12 -0.01 0.00 -1.10 0.00 0.00 60.65 59.47 1pwj s ILE 83 Cb -0.15 -3.02 0.03 0.00 -1.06 0.00 0.00 42.46 38.26 1pwj s ILE 83 CO -0.02 0.51 0.01 -1.48 -0.10 0.00 0.00 174.94 173.87 1pwj s LEU 84 N -0.02 0.74 -0.04 2.97 2.34 -0.79 0.51 118.68 124.39 1pwj s LEU 84 Ca 0.05 -0.02 0.07 0.00 0.06 0.00 0.00 54.13 54.29 1pwj s LEU 84 Cb -0.12 -0.27 -0.02 0.00 -0.56 0.00 0.00 46.19 45.22 1pwj s LEU 84 CO 0.01 -0.16 -0.25 -0.22 -1.06 0.00 0.00 176.35 174.67 1pwj s LEU 85 N 1.58 2.09 0.04 1.48 2.96 -0.25 0.89 118.68 127.47 1pwj s LEU 85 Ca -0.02 -0.48 0.01 0.00 -0.22 0.00 0.00 54.13 53.42 1pwj s LEU 85 Cb -0.13 -1.37 -0.03 0.00 0.50 0.00 0.00 46.19 45.17 1pwj s LEU 85 CO -0.03 0.28 -0.06 0.72 -1.32 0.00 0.00 176.35 175.94 1pwj s PHE 86 N -0.37 0.56 -0.09 5.38 -0.12 -1.26 0.75 117.98 122.82 1pwj s PHE 86 Ca 0.03 -0.64 0.02 0.00 -0.05 0.00 0.00 56.93 56.29 1pwj s PHE 86 Cb -0.12 -0.35 0.01 0.00 -0.63 0.00 0.00 43.02 41.93 1pwj s PHE 86 CO 0.02 -0.16 -0.17 0.21 -0.05 0.00 0.00 175.22 175.07 1pwj s LYS 87 N -2.15 2.27 0.15 1.99 2.36 0.29 -3.18 119.74 121.47 1pwj s LYS 87 Ca -0.07 -0.60 -0.03 0.00 -2.55 0.00 0.00 55.97 52.72 1pwj s LYS 87 Cb -0.06 -1.85 -0.05 0.00 -1.05 0.00 0.00 37.83 34.82 1pwj s LYS 87 CO -0.02 0.02 0.37 0.45 1.55 0.00 0.00 175.35 177.72 1pwj s SER 88 N 0.73 6.45 0.00 1.43 0.15 -1.12 -3.73 113.70 117.61 1pwj s SER 88 Ca -0.12 0.51 0.00 0.00 0.70 0.00 0.00 55.95 57.04 1pwj s SER 88 Cb -0.16 -2.06 0.00 0.00 -1.71 0.00 0.00 66.02 62.09 1pwj s SER 88 CO 0.03 0.03 0.00 0.61 1.20 0.00 0.00 173.24 175.11