#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 -6.02 -2.58 7.83 2.88 -1.26 -3.90 113.62 110.57 1pwj n SER 2 Ca 0.00 -0.11 -0.00 0.00 -1.33 0.00 0.00 58.87 57.43 1pwj n SER 2 Cb 0.00 -4.96 -0.00 0.00 -0.75 0.00 0.00 64.21 58.50 1pwj n SER 2 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1pwj n ASP 3 N -2.18 -7.20 -2.30 -3.46 9.92 -1.26 -4.85 116.55 105.23 1pwj n ASP 3 Ca -0.21 1.28 -0.19 0.00 -0.53 0.00 0.00 54.79 55.14 1pwj n ASP 3 Cb 0.67 -4.87 0.02 0.00 -0.64 0.00 0.00 41.12 36.30 1pwj n ASP 3 CO 0.00 0.00 0.00 -2.11 0.13 0.00 0.00 177.20 175.22 1pwj n ARG 4 N 0.65 3.08 -2.31 -1.24 1.85 -1.25 -4.69 116.66 112.75 1pwj n ARG 4 Ca -0.01 -4.06 -0.31 0.00 -1.00 0.00 0.00 57.85 52.47 1pwj n ARG 4 Cb 0.02 -2.09 0.01 0.00 -1.05 0.00 0.00 32.46 29.35 1pwj n ARG 4 CO 0.00 0.00 0.00 0.36 -0.01 0.00 0.00 177.63 177.98 1pwj n LYS 5 N -0.60 3.22 -1.91 2.89 2.85 -1.26 -4.44 118.16 118.91 1pwj n LYS 5 Ca 0.34 -4.21 -0.00 0.00 -1.05 0.00 0.00 58.31 53.39 1pwj n LYS 5 Cb 0.87 -2.26 -0.00 0.00 -0.65 0.00 0.00 35.03 32.99 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1pwj n ALA 6 N -0.50 -2.49 -3.80 0.58 0.00 -1.26 -5.02 120.51 108.02 1pwj n ALA 6 Ca 0.44 0.46 -0.30 0.00 0.00 0.00 0.00 53.44 54.04 1pwj n ALA 6 Cb 0.53 -1.20 -0.15 0.00 0.00 0.00 0.00 19.45 18.63 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 -0.39 1.31 0.05 0.00 1.01 -0.38 -4.99 120.40 117.00 1pwj s VAL 7 Ca -0.02 -1.85 -0.30 0.00 0.00 0.00 0.00 61.98 59.80 1pwj s VAL 7 Cb 0.00 -1.97 -0.07 0.00 0.00 0.00 0.00 36.38 34.34 1pwj s VAL 7 CO 0.06 -0.70 1.59 -0.63 0.00 0.00 0.00 175.10 175.42 1pwj s ILE 8 N 1.19 3.23 -0.55 2.22 1.09 -1.26 0.14 121.20 127.26 1pwj s ILE 8 Ca 0.12 0.64 0.00 0.00 -1.10 0.00 0.00 60.65 60.31 1pwj s ILE 8 Cb -0.19 -3.41 0.50 0.00 -1.06 0.00 0.00 42.46 38.29 1pwj s ILE 8 CO -0.16 -0.01 1.97 1.17 -0.10 0.00 0.00 174.94 177.82 1pwj n LYS 9 N 5.64 2.44 -0.19 2.79 3.00 -1.25 -4.89 118.16 125.70 1pwj n LYS 9 Ca 0.15 -2.99 0.00 0.00 -0.00 0.00 0.00 58.31 55.47 1pwj n LYS 9 Cb 0.41 -2.17 0.00 0.00 0.00 0.00 0.00 35.03 33.27 1pwj n LYS 9 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 1pwj n ASN 10 N -0.87 -0.48 -3.71 3.14 2.85 -1.26 -4.83 115.26 110.10 1pwj n ASN 10 Ca 0.58 0.00 -0.11 0.00 -0.11 0.00 0.00 54.58 54.94 1pwj n ASN 10 Cb 0.99 -0.24 -0.10 0.00 1.24 0.00 0.00 39.78 41.67 1pwj n ASN 10 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1pwj s ALA 11 N 0.00 -1.09 -0.02 5.20 0.00 -1.26 -2.79 121.76 121.79 1pwj s ALA 11 Ca 0.00 1.44 0.04 0.00 0.00 0.00 0.00 51.96 53.43 1pwj s ALA 11 Cb 0.00 -0.86 0.05 0.00 0.00 0.00 0.00 23.12 22.32 1pwj s ALA 11 CO 0.00 -0.24 0.87 -0.25 0.00 0.00 0.00 175.76 176.14 1pwj n ASP 12 N 3.66 0.79 -4.32 0.00 8.00 -1.25 -4.96 116.55 118.47 1pwj n ASP 12 Ca -0.19 -1.89 -0.45 0.00 0.71 0.00 0.00 54.79 52.97 1pwj n ASP 12 Cb 0.56 -0.14 -0.01 0.00 -0.02 0.00 0.00 41.12 41.50 1pwj n ASP 12 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1pwj s MET 13 N -0.71 3.91 -0.13 -1.24 1.75 -1.05 -4.84 119.30 116.98 1pwj s MET 13 Ca 0.06 -2.93 -0.09 0.00 -1.25 0.00 0.00 55.69 51.48 1pwj s MET 13 Cb 0.05 -4.46 0.03 0.00 2.84 0.00 0.00 34.83 33.29 1pwj s MET 13 CO 0.01 -1.26 0.17 -1.13 -0.65 0.00 0.00 175.02 172.16 1pwj n SER 14 N 3.17 -2.67 -0.52 1.11 3.41 -1.26 -4.32 113.62 112.54 1pwj n SER 14 Ca 0.20 1.23 0.43 0.00 -0.26 0.00 0.00 58.87 60.47 1pwj n SER 14 Cb 0.42 -4.14 0.75 0.00 -0.26 0.00 0.00 64.21 60.98 1pwj n SER 14 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1pwj h GLU 15 N 4.40 0.04 -0.46 4.33 4.39 -1.93 1.00 114.58 126.35 1pwj h GLU 15 Ca -0.39 -0.00 0.13 0.00 0.34 0.00 0.00 59.36 59.44 1pwj h GLU 15 Cb 0.90 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.52 1pwj h GLU 15 CO 0.01 0.03 0.43 0.22 -1.16 0.00 0.00 179.01 178.53 1pwj h ASP 16 N 0.04 0.00 1.88 1.42 3.58 -2.01 0.75 116.42 122.08 1pwj h ASP 16 Ca 0.79 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 58.22 1pwj h ASP 16 Cb 2.96 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 44.01 1pwj h ASP 16 CO -0.12 0.00 -0.12 0.24 -2.88 0.00 0.00 179.24 176.36 1pwj h MET 17 N 0.00 0.00 -0.32 0.28 2.86 0.87 -1.01 114.93 117.61 1pwj h MET 17 Ca 0.22 0.00 -0.12 0.00 -2.06 0.00 0.00 59.70 57.74 1pwj h MET 17 Cb 1.07 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.72 1pwj h MET 17 CO -0.00 0.12 -0.25 1.96 1.06 0.00 0.00 176.91 179.79 1pwj h GLN 18 N 0.00 0.73 -0.21 1.72 1.08 0.44 0.68 115.11 119.55 1pwj h GLN 18 Ca -0.00 -0.36 -0.17 0.00 -1.45 0.00 0.00 58.65 56.66 1pwj h GLN 18 Cb 1.09 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.53 1pwj h GLN 18 CO 0.02 0.98 -0.54 1.96 -0.95 0.00 0.00 178.83 180.30 1pwj h GLN 19 N 0.50 0.74 0.05 1.46 4.20 -1.43 -2.34 115.11 118.28 1pwj h GLN 19 Ca 0.06 -0.51 -0.00 0.00 0.06 0.00 0.00 58.65 58.25 1pwj h GLN 19 Cb 0.82 0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.68 1pwj h GLN 19 CO 0.07 1.13 -0.02 -0.44 -0.67 0.00 0.00 178.83 178.90 1pwj h ASP 20 N 0.46 -0.06 -0.57 1.46 5.19 -1.13 -2.52 116.42 119.25 1pwj h ASP 20 Ca -0.01 -0.54 0.09 0.00 -0.62 0.00 0.00 57.03 55.94 1pwj h ASP 20 Cb 1.15 0.01 -0.07 0.00 0.18 0.00 0.00 39.33 40.61 1pwj h ASP 20 CO 0.12 0.55 0.20 0.00 -3.12 0.00 0.00 179.24 176.98 1pwj h ALA 21 N 0.18 0.71 0.96 3.45 0.00 0.28 1.09 119.26 125.93 1pwj h ALA 21 Ca -0.01 0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 1pwj h ALA 21 Cb 0.60 0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.46 1pwj h ALA 21 CO 0.01 -0.21 -0.47 0.28 0.00 0.00 0.00 179.25 178.86 1pwj h VAL 22 N 0.37 0.04 0.00 0.00 2.07 -1.49 0.34 116.25 117.59 1pwj h VAL 22 Ca 0.28 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.79 1pwj h VAL 22 Cb 0.34 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.15 1pwj h VAL 22 CO -0.30 0.00 -0.05 0.44 0.02 0.00 0.00 177.57 177.69 1pwj h ASP 23 N -1.30 0.00 0.28 0.57 3.32 -1.18 0.72 116.42 118.83 1pwj h ASP 23 Ca -0.13 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 56.77 1pwj h ASP 23 Cb 1.00 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.54 1pwj h ASP 23 CO 0.21 0.05 -0.58 0.00 -1.72 0.00 0.00 179.24 177.20 1pwj h ALA 25 N 1.16 0.81 0.15 0.00 0.00 0.10 -1.17 119.26 120.32 1pwj h ALA 25 Ca -0.00 -0.10 -0.28 0.00 0.00 0.00 0.00 54.91 54.52 1pwj h ALA 25 Cb 1.08 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.88 1pwj h ALA 25 CO 0.09 0.13 -1.38 1.15 0.00 0.00 0.00 179.25 179.24 1pwj h THR 26 N 0.00 1.13 0.00 0.00 2.02 -0.62 -2.00 112.91 113.44 1pwj h THR 26 Ca -0.01 -2.48 -0.16 0.00 0.77 0.00 0.00 66.41 64.53 1pwj h THR 26 Cb 1.08 2.86 -0.02 0.00 -1.74 0.00 0.00 68.15 70.33 1pwj h THR 26 CO 0.01 0.75 -0.74 1.56 0.37 0.00 0.00 175.52 177.47 1pwj h GLN 27 N -0.18 0.00 0.03 6.66 1.08 -0.41 -0.85 115.11 121.44 1pwj h GLN 27 Ca -0.28 0.00 -0.08 0.00 -1.45 0.00 0.00 58.65 56.84 1pwj h GLN 27 Cb 1.86 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 29.30 1pwj h GLN 27 CO 0.13 0.74 -0.34 0.00 -0.95 0.00 0.00 178.83 178.41 1pwj h ALA 28 N 1.26 0.01 0.00 3.87 0.00 -1.33 -0.47 119.26 122.60 1pwj h ALA 28 Ca -0.01 -0.53 -0.07 0.00 0.00 0.00 0.00 54.91 54.31 1pwj h ALA 28 Cb 1.42 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.23 1pwj h ALA 28 CO 0.10 0.15 -0.34 0.52 0.00 0.00 0.00 179.25 179.68 1pwj h MET 29 N -0.53 0.00 0.02 0.00 2.86 -1.43 0.83 114.93 116.69 1pwj h MET 29 Ca -0.05 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.56 1pwj h MET 29 Cb 1.15 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.82 1pwj h MET 29 CO 0.07 0.34 -0.14 1.49 1.06 0.00 0.00 176.91 179.72 1pwj h GLU 30 N 0.00 0.06 0.00 1.72 4.57 -1.20 -3.33 114.58 116.40 1pwj h GLU 30 Ca -0.00 -0.09 -0.03 0.00 -1.18 0.00 0.00 59.36 58.06 1pwj h GLU 30 Cb 0.78 0.03 -0.00 0.00 -0.16 0.00 0.00 28.75 29.39 1pwj h GLU 30 CO 0.04 1.01 -0.13 0.87 -1.18 0.00 0.00 179.01 179.63 1pwj h LYS 31 N -0.86 0.00 -5.04 1.92 1.57 -1.05 -3.46 116.57 109.66 1pwj h LYS 31 Ca -0.02 0.00 -0.35 0.00 -1.87 0.00 0.00 60.65 58.41 1pwj h LYS 31 Cb 1.08 0.00 -0.20 0.00 0.08 0.00 0.00 32.23 33.19 1pwj h LYS 31 CO 0.03 0.13 -0.75 0.71 -0.57 0.00 0.00 179.45 179.00 1pwj s TYR 32 N -3.21 1.04 -0.00 -1.35 1.51 0.29 -5.05 117.35 110.59 1pwj s TYR 32 Ca 0.06 -0.53 0.24 0.00 -1.01 0.00 0.00 57.07 55.82 1pwj s TYR 32 Cb 0.06 -0.59 0.40 0.00 -0.11 0.00 0.00 41.96 41.72 1pwj s TYR 32 CO 0.68 0.01 1.16 0.27 -1.11 0.00 0.00 175.55 176.55 1pwj n ASN 33 N 1.07 0.85 0.10 2.29 0.23 -1.26 -3.91 115.26 114.62 1pwj n ASN 33 Ca -0.20 -2.00 0.12 0.00 -0.53 0.00 0.00 54.58 51.97 1pwj n ASN 33 Cb 0.55 -0.26 0.11 0.00 -2.08 0.00 0.00 39.78 38.11 1pwj n ASN 33 CO 0.00 0.00 0.00 0.40 -0.93 0.00 0.00 177.26 176.73 1pwj h ILE 34 N 6.84 0.00 0.00 1.53 2.04 -1.94 -3.48 117.51 122.50 1pwj h ILE 34 Ca -0.26 -0.75 0.00 0.00 1.00 0.00 0.00 64.86 64.86 1pwj h ILE 34 Cb 1.86 1.35 0.00 0.00 -0.74 0.00 0.00 36.82 39.29 1pwj h ILE 34 CO 0.07 0.00 0.00 -0.62 0.00 0.00 0.00 178.15 177.60 1pwj n GLU 35 N -2.45 0.00 -0.07 2.37 -0.58 -1.26 -4.37 120.64 114.28 1pwj n GLU 35 Ca 0.02 0.00 -0.12 0.00 -0.42 0.00 0.00 57.16 56.64 1pwj n GLU 35 Cb 0.49 0.00 -0.10 0.00 -0.57 0.00 0.00 31.44 31.26 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 0.00 0.00 3.49 1.57 -1.99 -3.15 116.57 116.50 1pwj h LYS 36 Ca 0.00 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1pwj h LYS 36 Cb 0.00 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.31 1pwj h LYS 36 CO 0.00 0.79 -0.03 0.22 -0.57 0.00 0.00 179.45 179.85 1pwj h ASP 37 N -1.00 0.00 -0.05 0.86 3.58 -1.99 -2.44 116.42 115.37 1pwj h ASP 37 Ca -0.06 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.38 1pwj h ASP 37 Cb 0.86 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.90 1pwj h ASP 37 CO -0.03 0.03 -0.01 0.40 -2.88 0.00 0.00 179.24 176.75 1pwj h ILE 38 N 0.00 1.28 -0.17 2.25 2.04 -1.88 -1.59 117.51 119.44 1pwj h ILE 38 Ca -0.00 -0.88 0.05 0.00 1.00 0.00 0.00 64.86 65.03 1pwj h ILE 38 Cb 0.06 1.77 -0.01 0.00 -0.74 0.00 0.00 36.82 37.90 1pwj h ILE 38 CO 0.00 0.24 0.15 0.00 0.00 0.00 0.00 178.15 178.55 1pwj h ALA 39 N 0.67 1.94 0.14 1.87 0.00 -1.39 -0.34 119.26 122.14 1pwj h ALA 39 Ca 0.01 -0.01 -0.28 0.00 0.00 0.00 0.00 54.91 54.64 1pwj h ALA 39 Cb 0.39 0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.20 1pwj h ALA 39 CO 0.00 -0.24 -1.26 0.00 0.00 0.00 0.00 179.25 177.75 1pwj h ALA 40 N 1.85 0.08 0.00 0.00 0.00 -1.31 -1.98 119.26 117.90 1pwj h ALA 40 Ca 0.08 -0.88 -0.05 0.00 0.00 0.00 0.00 54.91 54.06 1pwj h ALA 40 Cb 0.39 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1pwj h ALA 40 CO -0.00 0.95 -0.25 -0.92 0.00 0.00 0.00 179.25 179.03 1pwj h TYR 41 N 0.08 0.00 0.00 0.00 3.20 -0.09 0.66 116.97 120.83 1pwj h TYR 41 Ca -0.14 0.00 -0.00 0.00 3.14 0.00 0.00 58.73 61.73 1pwj h TYR 41 Cb 1.98 0.00 0.00 0.00 1.54 0.00 0.00 36.73 40.25 1pwj h TYR 41 CO 0.07 0.25 -0.00 0.82 -1.64 0.00 0.00 178.16 177.65 1pwj h ILE 42 N 0.00 1.54 -0.56 1.81 2.04 -1.29 -2.41 117.51 118.64 1pwj h ILE 42 Ca -0.00 -2.15 -0.01 0.00 1.00 0.00 0.00 64.86 63.70 1pwj h ILE 42 Cb 0.56 2.90 -0.03 0.00 -0.74 0.00 0.00 36.82 39.52 1pwj h ILE 42 CO 0.03 0.52 0.30 0.50 0.00 0.00 0.00 178.15 179.50 1pwj h LYS 43 N -1.00 0.77 0.19 2.37 3.64 -1.23 -2.53 116.57 118.78 1pwj h LYS 43 Ca -0.00 -0.08 -0.01 0.00 -1.27 0.00 0.00 60.65 59.29 1pwj h LYS 43 Cb 0.85 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.52 1pwj h LYS 43 CO 0.00 0.57 -0.09 0.87 -2.27 0.00 0.00 179.45 178.53 1pwj h LYS 44 N 0.78 -0.24 -0.46 1.90 1.57 0.25 -1.07 116.57 119.30 1pwj h LYS 44 Ca 0.20 0.02 0.09 0.00 -1.87 0.00 0.00 60.65 59.09 1pwj h LYS 44 Cb 0.03 0.06 -0.09 0.00 0.08 0.00 0.00 32.23 32.31 1pwj h LYS 44 CO -0.03 -0.02 -0.18 0.93 -0.57 0.00 0.00 179.45 179.57 1pwj h GLU 45 N -0.43 -0.08 0.00 3.15 4.39 -1.08 0.70 114.58 121.22 1pwj h GLU 45 Ca -0.03 0.01 -0.04 0.00 0.34 0.00 0.00 59.36 59.64 1pwj h GLU 45 Cb 0.33 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.00 1pwj h GLU 45 CO 0.04 -0.06 -0.17 0.74 -1.16 0.00 0.00 179.01 178.41 1pwj h PHE 46 N -0.09 0.00 0.00 4.33 -1.00 -1.41 -2.11 116.94 116.67 1pwj h PHE 46 Ca 0.22 0.00 -0.12 0.00 2.81 0.00 0.00 57.97 60.88 1pwj h PHE 46 Cb 0.42 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.97 1pwj h PHE 46 CO -0.45 0.17 -0.69 -0.44 -1.61 0.00 0.00 178.31 175.29 1pwj h ASP 47 N 0.00 0.00 -0.07 2.17 3.32 0.82 -0.61 116.42 122.05 1pwj h ASP 47 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1pwj h ASP 47 Cb 0.37 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.92 1pwj h ASP 47 CO 0.02 0.54 0.00 0.29 -1.72 0.00 0.00 179.24 178.37 1pwj n LYS 48 N -3.17 1.32 0.00 3.56 5.02 0.21 -1.57 118.16 123.53 1pwj n LYS 48 Ca -0.00 -0.48 0.00 0.00 -2.02 0.00 0.00 58.31 55.81 1pwj n LYS 48 Cb 0.76 -1.34 0.00 0.00 -0.02 0.00 0.00 35.03 34.44 1pwj n LYS 48 CO 0.00 0.00 0.00 0.36 -0.52 0.00 0.00 177.40 177.24 1pwj n LYS 49 N -0.30 0.00 0.00 1.97 2.85 -1.15 -4.83 118.16 116.70 1pwj n LYS 49 Ca 0.15 0.00 0.09 0.00 -1.05 0.00 0.00 58.31 57.50 1pwj n LYS 49 Cb 0.18 -0.54 0.04 0.00 -0.65 0.00 0.00 35.03 34.06 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 -2.30 0.00 -1.41 5.58 4.01 -0.24 -5.10 117.16 117.70 1pwj n TYR 50 Ca 0.00 0.00 0.06 0.00 -0.16 0.00 0.00 57.90 57.80 1pwj n TYR 50 Cb 0.24 0.00 -0.04 0.00 -0.31 0.00 0.00 39.34 39.24 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 0.51 -7.61 -4.31 7.72 3.02 -0.61 -4.89 115.26 109.10 1pwj n ASN 51 Ca 0.09 1.60 -0.32 0.00 -0.03 0.00 0.00 54.58 55.92 1pwj n ASN 51 Cb 0.43 -4.63 0.19 0.00 -0.61 0.00 0.00 39.78 35.16 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 -3.18 -1.73 -4.71 3.52 -0.02 -1.26 -4.76 135.00 122.86 1pwj n PRO 52 Ca -0.04 -0.49 -0.32 0.00 -2.02 0.00 0.00 63.50 60.64 1pwj n PRO 52 Cb 0.52 -1.77 -0.12 0.00 -0.02 0.00 0.00 33.50 32.11 1pwj n PRO 52 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1pwj s THR 53 N -2.26 3.02 0.00 3.45 2.01 -1.26 -5.03 115.64 115.57 1pwj s THR 53 Ca 0.58 -0.96 0.00 0.00 0.31 0.00 0.00 61.69 61.62 1pwj s THR 53 Cb -0.14 -2.25 0.00 0.00 0.01 0.00 0.00 72.50 70.12 1pwj s THR 53 CO 0.66 0.43 0.00 0.79 -0.69 0.00 0.00 174.62 175.81 1pwj n TRP 54 N 1.81 0.00 -2.91 4.92 7.02 -1.26 -3.08 117.44 123.94 1pwj n TRP 54 Ca -0.16 0.00 0.04 0.00 -1.02 0.00 0.00 57.50 56.36 1pwj n TRP 54 Cb 0.52 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.42 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 -1.49 -0.12 0.06 -5.99 2.46 -1.13 -4.98 115.29 104.11 1pwj s HIS 55 Ca 0.00 0.04 -0.03 0.00 0.47 0.00 0.00 55.06 55.54 1pwj s HIS 55 Cb 0.00 0.02 -0.05 0.00 -0.13 0.00 0.00 32.58 32.42 1pwj s HIS 55 CO 0.00 -0.07 0.27 0.00 -2.47 0.00 0.00 174.74 172.47 1pwj s ILE 57 N -1.48 4.07 -0.48 0.00 -1.09 0.13 -4.92 121.20 117.43 1pwj s ILE 57 Ca 0.34 -0.98 0.05 0.00 -2.23 0.00 0.00 60.65 57.83 1pwj s ILE 57 Cb -0.13 -2.95 0.20 0.00 -1.58 0.00 0.00 42.46 38.00 1pwj s ILE 57 CO 0.23 0.11 0.44 0.52 -1.23 0.00 0.00 174.94 175.01 1pwj n VAL 58 N 0.51 -0.29 0.00 2.92 0.31 -1.26 -2.07 118.33 118.45 1pwj n VAL 58 Ca -0.10 -3.97 0.00 0.00 -0.01 0.00 0.00 64.34 60.26 1pwj n VAL 58 Cb 0.52 -1.86 0.00 0.00 -0.91 0.00 0.00 33.84 31.59 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 2.18 -2.13 0.82 2.92 0.00 -0.52 -4.95 105.19 103.51 1pwj n GLY 59 Ca 0.26 0.71 0.00 0.00 0.00 0.00 0.00 46.02 47.00 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 -1.58 0.00 0.00 1.61 1.74 -1.12 -1.90 116.66 115.41 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 -0.11 0.00 0.00 -1.02 0.00 0.00 32.46 31.33 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 -1.91 0.00 -0.32 0.55 2.04 -1.26 -4.79 115.26 109.57 1pwj n ASN 61 Ca 0.00 0.00 0.27 0.00 -0.44 0.00 0.00 54.58 54.41 1pwj n ASN 61 Cb 0.00 0.00 0.46 0.00 -2.53 0.00 0.00 39.78 37.71 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 0.47 0.39 -2.53 -1.74 -1.26 -0.40 117.46 112.39 1pwj n PHE 62 Ca 0.00 0.48 -0.15 0.00 -0.56 0.00 0.00 57.45 57.22 1pwj n PHE 62 Cb 0.00 -0.87 -0.07 0.00 1.52 0.00 0.00 39.48 40.05 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 0.00 -1.03 -5.33 4.97 0.00 -1.98 -3.48 103.07 96.23 1pwj h GLY 63 Ca 0.59 0.38 -0.00 0.00 0.00 0.00 0.00 47.33 48.30 1pwj h GLY 63 CO -0.32 -0.37 -0.30 1.44 0.00 0.00 0.00 176.54 176.99 1pwj n SER 64 N -4.78 -7.88 -2.60 0.19 7.64 0.47 -4.99 113.62 101.66 1pwj n SER 64 Ca -0.12 0.28 -0.15 0.00 1.01 0.00 0.00 58.87 59.89 1pwj n SER 64 Cb 0.39 -5.34 0.02 0.00 -1.01 0.00 0.00 64.21 58.26 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 -0.91 1.91 0.00 1.43 4.02 -1.26 -4.87 117.16 117.48 1pwj n TYR 65 Ca 0.07 -2.90 0.00 0.00 -0.01 0.00 0.00 57.90 55.06 1pwj n TYR 65 Cb 0.48 -0.28 0.00 0.00 -0.02 0.00 0.00 39.34 39.52 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 -0.20 0.00 0.22 -0.72 0.31 -1.26 -4.22 118.33 112.46 1pwj n VAL 66 Ca 0.19 0.32 0.09 0.00 -0.01 0.00 0.00 64.34 64.93 1pwj n VAL 66 Cb 0.77 -1.17 0.64 0.00 -0.91 0.00 0.00 33.84 33.16 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 0.97 -0.24 2.52 2.02 -1.92 0.12 112.91 116.38 1pwj h THR 67 Ca 0.00 -0.01 0.07 0.00 0.77 0.00 0.00 66.41 67.24 1pwj h THR 67 Cb 0.00 0.95 -0.01 0.00 -1.74 0.00 0.00 68.15 67.35 1pwj h THR 67 CO 0.00 0.00 0.33 0.45 0.37 0.00 0.00 175.52 176.68 1pwj h HIS 68 N 0.02 0.00 0.00 3.16 -0.00 -1.90 -3.17 115.15 113.26 1pwj h HIS 68 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.41 1pwj h HIS 68 Cb 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.54 1pwj h HIS 68 CO -0.00 0.00 0.00 0.39 -0.00 0.00 0.00 177.93 178.32 1pwj n GLU 69 N -3.53 0.00 0.00 2.45 -0.58 0.40 -5.01 120.64 114.36 1pwj n GLU 69 Ca 0.03 0.08 0.00 0.00 -0.42 0.00 0.00 57.16 56.85 1pwj n GLU 69 Cb 0.46 -0.40 0.00 0.00 -0.57 0.00 0.00 31.44 30.94 1pwj n GLU 69 CO 0.00 0.00 0.00 -2.37 -0.48 0.00 0.00 177.13 174.28 1pwj n THR 70 N -1.47 0.00 -2.21 2.62 5.66 -1.09 -4.29 114.28 113.49 1pwj n THR 70 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 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 -3.60 1.09 4.01 -1.26 -4.52 118.16 113.89 1pwj n LYS 71 Ca 0.00 -1.31 -0.29 0.00 -0.51 0.00 0.00 58.31 56.20 1pwj n LYS 71 Cb 0.00 -0.00 -0.09 0.00 -0.51 0.00 0.00 35.03 34.43 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 0.21 3.50 -3.93 2.13 8.25 -1.24 -4.91 115.22 119.24 1pwj n HIS 72 Ca -0.04 -4.15 -0.26 0.00 -0.26 0.00 0.00 57.72 53.01 1pwj n HIS 72 Cb 0.87 -0.66 -0.01 0.00 1.12 0.00 0.00 29.99 31.31 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 -2.05 1.68 -0.29 4.41 -0.12 -1.26 0.13 117.98 120.48 1pwj s PHE 73 Ca 0.33 -0.83 -0.16 0.00 -0.05 0.00 0.00 56.93 56.21 1pwj s PHE 73 Cb 0.06 -1.90 0.13 0.00 -0.63 0.00 0.00 43.02 40.67 1pwj s PHE 73 CO -0.07 -0.42 0.90 -1.50 -0.05 0.00 0.00 175.22 174.08 1pwj s ILE 74 N -2.77 0.00 0.18 -4.49 2.07 0.22 -2.53 121.20 113.88 1pwj s ILE 74 Ca 0.33 0.00 0.11 0.00 -1.41 0.00 0.00 60.65 59.68 1pwj s ILE 74 Cb -0.02 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.53 1pwj s ILE 74 CO 0.20 0.00 -0.23 -0.31 -1.91 0.00 0.00 174.94 172.70 1pwj s TYR 75 N 1.37 2.35 -0.30 3.50 1.51 -1.12 0.20 117.35 124.86 1pwj s TYR 75 Ca -0.09 -0.34 -0.11 0.00 -1.01 0.00 0.00 57.07 55.52 1pwj s TYR 75 Cb -0.04 -1.18 0.18 0.00 -0.11 0.00 0.00 41.96 40.81 1pwj s TYR 75 CO -0.16 0.48 0.94 -0.59 -1.11 0.00 0.00 175.55 175.11 1pwj s PHE 76 N -1.58 -0.78 -0.05 2.71 -0.71 0.48 -3.84 117.98 114.21 1pwj s PHE 76 Ca 0.20 0.89 -0.24 0.00 -1.04 0.00 0.00 56.93 56.74 1pwj s PHE 76 Cb -0.08 0.30 -0.04 0.00 -1.21 0.00 0.00 43.02 41.98 1pwj s PHE 76 CO 0.10 -0.42 0.72 -0.47 -1.34 0.00 0.00 175.22 173.81 1pwj s TYR 77 N 2.88 3.60 -0.01 3.49 6.14 0.12 -1.94 117.35 131.63 1pwj s TYR 77 Ca 0.04 1.30 0.02 0.00 0.64 0.00 0.00 57.07 59.07 1pwj s TYR 77 Cb -0.11 -2.82 0.00 0.00 0.42 0.00 0.00 41.96 39.45 1pwj s TYR 77 CO -0.14 0.11 -0.06 -0.51 0.64 0.00 0.00 175.55 175.59 1pwj s LEU 78 N 0.69 1.84 -0.77 6.97 1.43 0.31 -1.25 118.68 127.90 1pwj s LEU 78 Ca 0.38 -0.12 -0.22 0.00 -1.03 0.00 0.00 54.13 53.14 1pwj s LEU 78 Cb -0.18 -0.37 0.03 0.00 0.03 0.00 0.00 46.19 45.70 1pwj s LEU 78 CO 0.19 0.05 0.44 0.61 0.23 0.00 0.00 176.35 177.87 1pwj n GLY 79 N 3.20 -0.55 2.27 -3.19 0.00 -1.26 0.12 105.19 105.78 1pwj n GLY 79 Ca -0.16 0.22 -0.13 0.00 0.00 0.00 0.00 46.02 45.95 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 -3.54 -1.02 -4.07 1.61 3.00 -1.26 -5.00 117.38 107.09 1pwj n GLN 80 Ca -0.08 0.69 -0.11 0.00 -0.01 0.00 0.00 57.00 57.49 1pwj n GLN 80 Cb 0.37 -4.89 -0.11 0.00 0.00 0.00 0.00 30.24 25.61 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 -2.63 0.48 -0.26 5.09 1.01 0.33 -5.08 120.40 119.35 1pwj s VAL 81 Ca 0.00 -1.27 0.03 0.00 0.00 0.00 0.00 61.98 60.73 1pwj s VAL 81 Cb 0.00 -0.83 0.06 0.00 0.00 0.00 0.00 36.38 35.61 1pwj s VAL 81 CO 0.00 -0.54 -0.11 0.00 0.00 0.00 0.00 175.10 174.45 1pwj s ALA 82 N -2.02 2.54 -0.11 5.51 0.00 -0.80 0.11 121.76 127.00 1pwj s ALA 82 Ca -0.05 -1.74 0.01 0.00 0.00 0.00 0.00 51.96 50.17 1pwj s ALA 82 Cb -0.06 -1.57 -0.02 0.00 0.00 0.00 0.00 23.12 21.47 1pwj s ALA 82 CO -0.02 -1.18 -0.13 0.42 0.00 0.00 0.00 175.76 174.85 1pwj s ILE 83 N 1.12 3.11 -0.07 0.00 1.01 -0.82 -1.44 121.20 124.11 1pwj s ILE 83 Ca -0.09 -0.66 -0.03 0.00 0.00 0.00 0.00 60.65 59.87 1pwj s ILE 83 Cb -0.20 -2.28 0.04 0.00 0.01 0.00 0.00 42.46 40.03 1pwj s ILE 83 CO -0.05 0.54 0.15 -1.48 0.00 0.00 0.00 174.94 174.10 1pwj s LEU 84 N 0.02 0.33 0.02 2.97 2.34 -0.88 -0.39 118.68 123.09 1pwj s LEU 84 Ca -0.04 0.31 0.02 0.00 0.06 0.00 0.00 54.13 54.48 1pwj s LEU 84 Cb -0.14 0.31 -0.04 0.00 -0.56 0.00 0.00 46.19 45.76 1pwj s LEU 84 CO 0.04 -0.20 0.02 -0.22 -1.06 0.00 0.00 176.35 174.93 1pwj s LEU 85 N 1.73 3.59 0.14 1.48 2.96 0.13 0.21 118.68 128.92 1pwj s LEU 85 Ca -0.03 -0.01 0.05 0.00 -0.22 0.00 0.00 54.13 53.92 1pwj s LEU 85 Cb -0.12 -2.13 -0.04 0.00 0.50 0.00 0.00 46.19 44.40 1pwj s LEU 85 CO -0.06 0.25 -0.12 -0.36 -1.32 0.00 0.00 176.35 174.74 1pwj s PHE 86 N -1.17 1.36 -0.03 5.38 0.08 -1.15 0.70 117.98 123.15 1pwj s PHE 86 Ca 0.22 -0.64 0.00 0.00 0.12 0.00 0.00 56.93 56.63 1pwj s PHE 86 Cb -0.12 -0.69 0.03 0.00 -0.57 0.00 0.00 43.02 41.67 1pwj s PHE 86 CO 0.13 0.14 0.01 0.21 -0.10 0.00 0.00 175.22 175.61 1pwj s LYS 87 N -3.22 0.17 0.11 0.44 2.36 0.34 -2.85 119.74 117.09 1pwj s LYS 87 Ca 0.13 0.11 0.04 0.00 -2.55 0.00 0.00 55.97 53.70 1pwj s LYS 87 Cb -0.01 -0.39 -0.04 0.00 -1.05 0.00 0.00 37.83 36.34 1pwj s LYS 87 CO 0.02 -0.14 0.12 0.45 1.55 0.00 0.00 175.35 177.35 1pwj s SER 88 N 1.01 5.63 0.00 1.43 0.15 -1.18 -3.60 113.70 117.15 1pwj s SER 88 Ca -0.10 -0.02 0.00 0.00 0.70 0.00 0.00 55.95 56.53 1pwj s SER 88 Cb -0.13 -1.53 0.00 0.00 -1.71 0.00 0.00 66.02 62.65 1pwj s SER 88 CO -0.02 0.13 0.00 0.61 1.20 0.00 0.00 173.24 175.16