#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 6.41 -0.02 7.83 0.15 -1.26 -4.78 113.70 122.04 1pwj s SER 2 Ca 0.00 -0.04 0.01 0.00 0.70 0.00 0.00 55.95 56.62 1pwj s SER 2 Cb 0.00 -2.36 0.02 0.00 -1.71 0.00 0.00 66.02 61.98 1pwj s SER 2 CO 0.00 -0.78 0.94 -0.90 1.20 0.00 0.00 173.24 173.70 1pwj n ASP 3 N 6.41 -0.93 0.00 5.45 5.75 -1.26 -5.03 116.55 126.94 1pwj n ASP 3 Ca 0.01 -1.83 0.00 0.00 -0.01 0.00 0.00 54.79 52.96 1pwj n ASP 3 Cb 0.48 0.29 0.00 0.00 -1.03 0.00 0.00 41.12 40.86 1pwj n ASP 3 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1pwj n ARG 4 N -0.09 0.00 -2.74 0.11 5.12 -1.26 -5.10 116.66 112.70 1pwj n ARG 4 Ca -0.25 0.00 -0.01 0.00 -1.93 0.00 0.00 57.85 55.67 1pwj n ARG 4 Cb 0.67 -0.20 -0.01 0.00 -1.16 0.00 0.00 32.46 31.76 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 -2.06 -3.41 -2.49 5.56 5.02 -1.26 -4.73 118.16 114.78 1pwj n LYS 5 Ca 0.00 2.73 -0.05 0.00 -2.02 0.00 0.00 58.31 58.98 1pwj n LYS 5 Cb 0.00 -4.99 -0.04 0.00 -0.02 0.00 0.00 35.03 29.98 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1pwj n ALA 6 N 0.91 -3.63 -3.10 7.82 0.00 -1.26 -4.98 120.51 116.27 1pwj n ALA 6 Ca -0.06 1.96 -0.13 0.00 0.00 0.00 0.00 53.44 55.22 1pwj n ALA 6 Cb 0.12 -3.83 -0.13 0.00 0.00 0.00 0.00 19.45 15.61 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 -0.73 -0.01 -0.13 0.00 1.01 -0.70 -5.01 120.40 114.84 1pwj s VAL 7 Ca -0.23 0.02 -0.05 0.00 0.00 0.00 0.00 61.98 61.72 1pwj s VAL 7 Cb 0.02 -0.21 -0.04 0.00 0.00 0.00 0.00 36.38 36.15 1pwj s VAL 7 CO 0.72 0.01 0.06 -0.63 0.00 0.00 0.00 175.10 175.25 1pwj s ILE 8 N 0.20 4.80 -0.33 2.22 1.09 -1.26 0.37 121.20 128.28 1pwj s ILE 8 Ca -0.01 -0.05 0.04 0.00 -1.10 0.00 0.00 60.65 59.52 1pwj s ILE 8 Cb -0.02 -3.09 0.49 0.00 -1.06 0.00 0.00 42.46 38.78 1pwj s ILE 8 CO -0.01 0.56 1.63 0.29 -0.10 0.00 0.00 174.94 177.31 1pwj n LYS 9 N 2.59 2.08 -0.72 2.79 5.02 -1.10 -4.91 118.16 123.91 1pwj n LYS 9 Ca -0.18 -2.16 0.00 0.00 -2.02 0.00 0.00 58.31 53.95 1pwj n LYS 9 Cb 0.53 -1.86 0.00 0.00 -0.02 0.00 0.00 35.03 33.68 1pwj n LYS 9 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1pwj n ASN 10 N -0.57 -1.23 -4.29 4.39 5.15 -1.26 -4.90 115.26 112.55 1pwj n ASN 10 Ca 0.41 0.00 -0.29 0.00 -0.60 0.00 0.00 54.58 54.10 1pwj n ASN 10 Cb 1.30 -0.62 -0.08 0.00 -0.53 0.00 0.00 39.78 39.86 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 3.39 0.00 5.20 0.00 -1.26 -4.24 121.76 124.84 1pwj s ALA 11 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 51.96 51.10 1pwj s ALA 11 Cb 0.00 0.52 0.00 0.00 0.00 0.00 0.00 23.12 23.64 1pwj s ALA 11 CO 0.00 -0.24 0.26 -3.47 0.00 0.00 0.00 175.76 172.32 1pwj n ASP 12 N -1.37 0.00 -3.44 0.00 2.03 -1.24 -4.99 116.55 107.55 1pwj n ASP 12 Ca -0.11 -0.57 -0.40 0.00 0.52 0.00 0.00 54.79 54.23 1pwj n ASP 12 Cb 0.65 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 41.03 1pwj n ASP 12 CO 0.00 0.00 0.00 0.80 -1.92 0.00 0.00 177.20 176.08 1pwj n MET 13 N 0.00 3.49 -0.84 -0.67 1.56 -0.96 -4.45 117.12 115.25 1pwj n MET 13 Ca 0.00 -2.36 0.00 0.00 -0.27 0.00 0.00 57.70 55.07 1pwj n MET 13 Cb 0.29 -2.93 0.00 0.00 2.15 0.00 0.00 33.22 32.72 1pwj n MET 13 CO 0.00 0.00 0.00 0.43 -0.73 0.00 0.00 175.97 175.67 1pwj n SER 14 N 4.24 -0.65 0.00 6.12 7.64 -1.26 -3.71 113.62 126.00 1pwj n SER 14 Ca 0.71 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.59 1pwj n SER 14 Cb 0.28 -1.04 0.00 0.00 -1.01 0.00 0.00 64.21 62.44 1pwj n SER 14 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1pwj n GLU 15 N -1.92 0.00 -0.27 1.43 1.02 -1.26 -4.49 120.64 115.15 1pwj n GLU 15 Ca 0.00 0.00 0.33 0.00 -0.02 0.00 0.00 57.16 57.47 1pwj n GLU 15 Cb 0.03 0.00 0.73 0.00 -0.02 0.00 0.00 31.44 32.18 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 0.64 1.62 3.32 -1.99 1.35 116.42 121.37 1pwj h ASP 16 Ca 0.00 0.00 -0.13 0.00 0.02 0.00 0.00 57.03 56.92 1pwj h ASP 16 Cb 0.00 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.53 1pwj h ASP 16 CO 0.00 0.00 -0.63 0.24 -1.72 0.00 0.00 179.24 177.13 1pwj h MET 17 N 0.00 0.00 -0.56 3.56 2.86 -1.79 0.13 114.93 119.13 1pwj h MET 17 Ca 0.52 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 58.08 1pwj h MET 17 Cb 2.16 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 33.80 1pwj h MET 17 CO -0.01 0.63 0.04 1.96 1.06 0.00 0.00 176.91 180.59 1pwj h GLN 18 N 0.00 0.94 -0.08 1.72 4.20 0.15 0.96 115.11 123.00 1pwj h GLN 18 Ca -0.01 -0.26 -0.13 0.00 0.06 0.00 0.00 58.65 58.32 1pwj h GLN 18 Cb 1.12 -0.11 0.01 0.00 0.30 0.00 0.00 27.48 28.80 1pwj h GLN 18 CO 0.08 0.90 -0.45 1.96 -0.67 0.00 0.00 178.83 180.66 1pwj h GLN 19 N 0.87 0.45 0.16 1.46 4.20 -1.12 -2.17 115.11 118.96 1pwj h GLN 19 Ca 0.17 -0.37 -0.01 0.00 0.06 0.00 0.00 58.65 58.50 1pwj h GLN 19 Cb 0.46 0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.32 1pwj h GLN 19 CO 0.02 1.01 -0.08 -0.44 -0.67 0.00 0.00 178.83 178.67 1pwj h ASP 20 N -0.00 -0.18 -0.07 1.46 5.19 -0.58 -2.43 116.42 119.81 1pwj h ASP 20 Ca -0.03 -0.35 0.03 0.00 -0.62 0.00 0.00 57.03 56.06 1pwj h ASP 20 Cb 1.10 0.05 -0.04 0.00 0.18 0.00 0.00 39.33 40.62 1pwj h ASP 20 CO 0.09 0.37 -0.15 0.00 -3.12 0.00 0.00 179.24 176.43 1pwj h ALA 21 N -0.28 -0.13 -0.07 3.45 0.00 0.82 1.11 119.26 124.16 1pwj h ALA 21 Ca -0.02 0.03 0.02 0.00 0.00 0.00 0.00 54.91 54.94 1pwj h ALA 21 Cb 0.53 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.59 1pwj h ALA 21 CO 0.04 -0.62 -0.06 0.28 0.00 0.00 0.00 179.25 178.88 1pwj h VAL 22 N -0.22 0.83 0.00 0.00 2.07 -1.49 0.20 116.25 117.64 1pwj h VAL 22 Ca 0.07 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.54 1pwj h VAL 22 Cb 0.32 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 30.92 1pwj h VAL 22 CO -0.20 0.00 -0.23 0.44 0.02 0.00 0.00 177.57 177.60 1pwj h ASP 23 N -0.07 0.00 -0.10 0.57 5.19 -1.16 0.52 116.42 121.38 1pwj h ASP 23 Ca 0.05 0.00 -0.18 0.00 -0.62 0.00 0.00 57.03 56.28 1pwj h ASP 23 Cb 0.14 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.65 1pwj h ASP 23 CO -0.11 0.23 -0.60 0.00 -3.12 0.00 0.00 179.24 175.64 1pwj h ALA 25 N 0.80 0.89 0.00 0.00 0.00 -0.19 -1.03 119.26 119.74 1pwj h ALA 25 Ca -0.00 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.68 1pwj h ALA 25 Cb 1.18 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.93 1pwj h ALA 25 CO 0.12 0.31 -0.00 1.15 0.00 0.00 0.00 179.25 180.83 1pwj h THR 26 N 0.00 1.60 0.00 0.00 2.02 -0.54 -2.15 112.91 113.84 1pwj h THR 26 Ca -0.00 -2.11 -0.04 0.00 0.77 0.00 0.00 66.41 65.03 1pwj h THR 26 Cb 1.02 2.98 -0.01 0.00 -1.74 0.00 0.00 68.15 70.41 1pwj h THR 26 CO 0.03 0.53 -0.19 0.06 0.37 0.00 0.00 175.52 176.32 1pwj h GLN 27 N -0.95 0.00 0.04 6.66 3.07 -0.53 -1.84 115.11 121.56 1pwj h GLN 27 Ca -0.00 0.00 -0.19 0.00 0.09 0.00 0.00 58.65 58.55 1pwj h GLN 27 Cb 0.87 0.00 0.02 0.00 0.08 0.00 0.00 27.48 28.45 1pwj h GLN 27 CO 0.00 0.19 -0.75 0.00 0.09 0.00 0.00 178.83 178.36 1pwj h ALA 28 N 1.81 0.04 0.00 0.06 0.00 -1.26 -0.74 119.26 119.17 1pwj h ALA 28 Ca -0.00 -0.63 -0.10 0.00 0.00 0.00 0.00 54.91 54.18 1pwj h ALA 28 Cb 0.63 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1pwj h ALA 28 CO 0.02 0.42 -0.48 0.00 0.00 0.00 0.00 179.25 179.21 1pwj h MET 29 N -0.07 0.00 0.12 0.00 -0.00 -1.26 0.19 114.93 113.91 1pwj h MET 29 Ca -0.11 0.00 -0.25 0.00 -0.00 0.00 0.00 59.70 59.34 1pwj h MET 29 Cb 1.48 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 33.08 1pwj h MET 29 CO 0.15 0.48 -1.24 1.05 -0.00 0.00 0.00 176.91 177.35 1pwj h GLU 30 N 0.00 0.26 0.00 -0.10 4.11 -1.41 -3.32 114.58 114.12 1pwj h GLU 30 Ca -0.00 -0.45 -0.02 0.00 0.07 0.00 0.00 59.36 58.96 1pwj h GLU 30 Cb 1.02 0.17 -0.00 0.00 0.50 0.00 0.00 28.75 30.44 1pwj h GLU 30 CO 0.06 1.21 -0.07 0.87 0.07 0.00 0.00 179.01 181.15 1pwj h LYS 31 N -0.32 0.00 0.00 1.06 1.57 -1.16 -3.46 116.57 114.26 1pwj h LYS 31 Ca -0.26 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 58.39 1pwj h LYS 31 Cb 1.73 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 34.01 1pwj h LYS 31 CO 0.09 0.07 -0.11 0.66 -0.57 0.00 0.00 179.45 179.59 1pwj n TYR 32 N -3.16 0.02 -2.15 -1.35 4.02 0.66 -5.04 117.16 110.16 1pwj n TYR 32 Ca 0.02 -0.62 -0.01 0.00 -0.01 0.00 0.00 57.90 57.28 1pwj n TYR 32 Cb 0.43 0.00 0.01 0.00 -0.02 0.00 0.00 39.34 39.76 1pwj n TYR 32 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 176.86 176.12 1pwj n ASN 33 N -1.99 -0.38 -0.00 7.72 6.94 -1.26 -4.54 115.26 121.75 1pwj n ASN 33 Ca -0.01 -1.03 0.11 0.00 -0.02 0.00 0.00 54.58 53.63 1pwj n ASN 33 Cb 0.14 0.16 -0.15 0.00 -2.36 0.00 0.00 39.78 37.57 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.38 -1.03 0.00 0.00 177.26 175.85 1pwj n ILE 34 N -0.26 0.03 -1.07 1.53 5.41 -1.26 -4.97 119.36 118.77 1pwj n ILE 34 Ca -0.07 -0.41 -0.02 0.00 1.00 0.00 0.00 62.75 63.25 1pwj n ILE 34 Cb 0.51 0.17 -0.01 0.00 -0.71 0.00 0.00 39.64 39.60 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 -2.13 -1.19 0.04 0.38 4.71 -1.26 -4.70 120.64 116.49 1pwj n GLU 35 Ca -0.02 0.43 0.00 0.00 -0.01 0.00 0.00 57.16 57.56 1pwj n GLU 35 Cb 0.52 -4.40 0.00 0.00 -1.01 0.00 0.00 31.44 26.56 1pwj n GLU 35 CO 0.00 0.00 0.00 1.17 0.09 0.00 0.00 177.13 178.39 1pwj n LYS 36 N -0.89 0.00 0.30 3.49 3.00 -1.26 -4.71 118.16 118.10 1pwj n LYS 36 Ca -0.02 0.00 0.18 0.00 -0.00 0.00 0.00 58.31 58.47 1pwj n LYS 36 Cb 0.34 -0.27 1.00 0.00 0.00 0.00 0.00 35.03 36.09 1pwj n LYS 36 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.40 176.96 1pwj h ASP 37 N 0.00 0.00 0.81 3.14 3.32 -1.99 -2.09 116.42 119.61 1pwj h ASP 37 Ca 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.01 1pwj h ASP 37 Cb 0.30 0.00 0.01 0.00 0.22 0.00 0.00 39.33 39.86 1pwj h ASP 37 CO 0.00 0.00 -0.39 0.40 -1.72 0.00 0.00 179.24 177.53 1pwj h ILE 38 N 0.00 0.15 0.00 0.35 1.08 -1.89 0.42 117.51 117.62 1pwj h ILE 38 Ca 0.02 -0.08 -0.00 0.00 -0.39 0.00 0.00 64.86 64.40 1pwj h ILE 38 Cb 0.17 0.17 -0.00 0.00 -3.07 0.00 0.00 36.82 34.08 1pwj h ILE 38 CO -0.00 0.01 -0.02 0.00 -0.69 0.00 0.00 178.15 177.45 1pwj h ALA 39 N -1.02 1.10 0.20 1.87 0.00 -1.67 -1.60 119.26 118.13 1pwj h ALA 39 Ca -0.11 -0.01 -0.30 0.00 0.00 0.00 0.00 54.91 54.49 1pwj h ALA 39 Cb 0.85 -0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.66 1pwj h ALA 39 CO 0.18 0.02 -1.37 0.00 0.00 0.00 0.00 179.25 178.08 1pwj h ALA 40 N 1.98 -0.05 0.00 0.00 0.00 -0.97 -2.17 119.26 118.06 1pwj h ALA 40 Ca -0.00 -0.90 -0.03 0.00 0.00 0.00 0.00 54.91 53.98 1pwj h ALA 40 Cb 0.14 0.25 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 1pwj h ALA 40 CO 0.00 0.70 -0.14 -0.92 0.00 0.00 0.00 179.25 178.88 1pwj h TYR 41 N -0.04 0.00 0.04 0.00 3.20 0.42 0.63 116.97 121.21 1pwj h TYR 41 Ca -0.25 0.00 -0.10 0.00 3.14 0.00 0.00 58.73 61.52 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 0.14 0.14 -0.50 0.82 -1.64 0.00 0.00 178.16 177.12 1pwj h ILE 42 N 0.00 1.52 -0.13 1.81 2.04 -1.38 -1.56 117.51 119.82 1pwj h ILE 42 Ca -0.00 -2.36 -0.13 0.00 1.00 0.00 0.00 64.86 63.37 1pwj h ILE 42 Cb 0.62 3.09 -0.01 0.00 -0.74 0.00 0.00 36.82 39.78 1pwj h ILE 42 CO 0.02 0.58 -0.50 0.07 0.00 0.00 0.00 178.15 178.32 1pwj h LYS 43 N -0.82 0.35 -0.18 2.37 2.10 -1.31 -2.37 116.57 116.70 1pwj h LYS 43 Ca -0.12 -0.20 -0.20 0.00 -2.00 0.00 0.00 60.65 58.14 1pwj h LYS 43 Cb 1.24 0.02 0.00 0.00 -0.90 0.00 0.00 32.23 32.59 1pwj h LYS 43 CO -0.01 0.77 -0.67 0.87 -2.00 0.00 0.00 179.45 178.41 1pwj h LYS 44 N 0.27 0.71 -0.83 0.07 1.57 0.15 0.38 116.57 118.90 1pwj h LYS 44 Ca 0.01 -0.52 -0.02 0.00 -1.87 0.00 0.00 60.65 58.25 1pwj h LYS 44 Cb 0.98 0.09 -0.04 0.00 0.08 0.00 0.00 32.23 33.34 1pwj h LYS 44 CO 0.08 1.14 0.45 1.49 -0.57 0.00 0.00 179.45 182.04 1pwj h GLU 45 N 0.51 1.16 0.16 3.15 4.57 -1.15 0.69 114.58 123.68 1pwj h GLU 45 Ca -0.02 -0.14 -0.30 0.00 -1.18 0.00 0.00 59.36 57.71 1pwj h GLU 45 Cb 1.27 -0.22 0.01 0.00 -0.16 0.00 0.00 28.75 29.65 1pwj h GLU 45 CO 0.13 0.86 -1.41 0.74 -1.18 0.00 0.00 179.01 178.15 1pwj h PHE 46 N 1.16 0.62 0.00 0.92 -1.00 -1.38 -3.32 116.94 113.94 1pwj h PHE 46 Ca 0.29 -0.45 -0.10 0.00 2.81 0.00 0.00 57.97 60.51 1pwj h PHE 46 Cb 0.04 -0.02 -0.01 0.00 3.61 0.00 0.00 35.95 39.56 1pwj h PHE 46 CO 0.01 1.41 -0.50 -0.44 -1.61 0.00 0.00 178.31 177.17 1pwj h ASP 47 N 0.09 0.00 -0.50 2.17 3.32 -0.06 -0.32 116.42 121.12 1pwj h ASP 47 Ca -0.21 0.00 -0.25 0.00 0.02 0.00 0.00 57.03 56.59 1pwj h ASP 47 Cb 2.04 0.00 -0.15 0.00 0.22 0.00 0.00 39.33 41.44 1pwj h ASP 47 CO 0.21 0.50 0.32 0.29 -1.72 0.00 0.00 179.24 178.84 1pwj n LYS 48 N -3.46 1.71 0.00 3.56 5.02 0.24 -2.19 118.16 123.04 1pwj n LYS 48 Ca 0.00 -1.54 0.00 0.00 -2.02 0.00 0.00 58.31 54.75 1pwj n LYS 48 Cb 0.62 -1.62 0.00 0.00 -0.02 0.00 0.00 35.03 34.01 1pwj n LYS 48 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 1pwj n LYS 49 N -0.31 0.00 0.00 1.97 4.81 -1.18 -4.92 118.16 118.53 1pwj n LYS 49 Ca 0.30 0.00 0.07 0.00 -0.87 0.00 0.00 58.31 57.81 1pwj n LYS 49 Cb 1.09 -0.07 -0.00 0.00 0.02 0.00 0.00 35.03 36.06 1pwj n LYS 49 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 1pwj n TYR 50 N -1.94 0.00 -1.22 5.64 4.01 -0.14 -5.11 117.16 118.40 1pwj n TYR 50 Ca 0.00 0.00 0.15 0.00 -0.16 0.00 0.00 57.90 57.89 1pwj n TYR 50 Cb 0.00 0.00 -0.08 0.00 -0.31 0.00 0.00 39.34 38.95 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 -0.20 -6.81 -3.95 7.72 3.02 -0.93 -4.89 115.26 109.23 1pwj n ASN 51 Ca 0.06 1.16 -0.27 0.00 -0.03 0.00 0.00 54.58 55.51 1pwj n ASN 51 Cb 0.31 -4.16 0.10 0.00 -0.61 0.00 0.00 39.78 35.41 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 -4.00 -1.11 -4.07 3.52 -0.02 -1.26 -4.76 135.00 123.29 1pwj n PRO 52 Ca -0.07 -0.32 -0.33 0.00 -2.02 0.00 0.00 63.50 60.76 1pwj n PRO 52 Cb 0.58 -1.34 -0.15 0.00 -0.02 0.00 0.00 33.50 32.57 1pwj n PRO 52 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1pwj s THR 53 N -2.09 2.24 0.23 3.45 -4.23 -1.26 -4.97 115.64 109.00 1pwj s THR 53 Ca 0.38 -1.24 0.01 0.00 -1.18 0.00 0.00 61.69 59.65 1pwj s THR 53 Cb -0.02 -2.13 0.01 0.00 1.34 0.00 0.00 72.50 71.70 1pwj s THR 53 CO 0.49 0.25 0.09 0.79 -0.54 0.00 0.00 174.62 175.70 1pwj n TRP 54 N 4.55 -0.36 -2.72 3.99 7.02 -1.26 -0.92 117.44 127.74 1pwj n TRP 54 Ca -0.17 -1.03 -0.08 0.00 -1.02 0.00 0.00 57.50 55.20 1pwj n TRP 54 Cb 0.46 -0.17 0.09 0.00 -2.42 0.00 0.00 31.31 29.27 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 -0.81 -2.46 -1.66 -5.99 8.25 -0.39 -4.93 115.22 107.23 1pwj n HIS 55 Ca -0.05 -1.79 -0.44 0.00 -0.26 0.00 0.00 57.72 55.18 1pwj n HIS 55 Cb 0.27 1.53 -0.02 0.00 1.12 0.00 0.00 29.99 32.90 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 -0.68 2.95 -0.34 0.00 -1.09 0.24 -4.90 121.20 117.37 1pwj s ILE 57 Ca 0.62 -1.45 0.15 0.00 -2.23 0.00 0.00 60.65 57.74 1pwj s ILE 57 Cb -0.65 -2.35 0.41 0.00 -1.58 0.00 0.00 42.46 38.29 1pwj s ILE 57 CO 0.57 0.11 0.89 0.52 -1.23 0.00 0.00 174.94 175.80 1pwj n VAL 58 N 0.80 0.51 0.06 2.92 0.31 -1.26 -1.67 118.33 120.00 1pwj n VAL 58 Ca -0.15 -3.50 0.00 0.00 -0.01 0.00 0.00 64.34 60.68 1pwj n VAL 58 Cb 0.53 0.37 0.00 0.00 -0.91 0.00 0.00 33.84 33.83 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 0.05 -1.44 0.24 2.92 0.00 0.46 -4.83 105.19 102.60 1pwj n GLY 59 Ca 0.14 0.32 0.00 0.00 0.00 0.00 0.00 46.02 46.48 1pwj n GLY 59 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1pwj n ARG 60 N -2.77 0.00 -0.16 1.61 0.00 -0.98 -0.47 116.66 113.90 1pwj n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 1pwj n ARG 60 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32.46 32.46 1pwj n ARG 60 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.63 177.90 1pwj n ASN 61 N -1.90 0.00 0.06 2.89 2.04 -1.26 -4.88 115.26 112.22 1pwj n ASN 61 Ca 0.00 -0.37 0.05 0.00 -0.44 0.00 0.00 54.58 53.82 1pwj n ASN 61 Cb 0.00 0.00 0.48 0.00 -2.53 0.00 0.00 39.78 37.73 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 0.38 0.34 -2.53 -0.00 -1.96 -3.08 116.94 110.09 1pwj h PHE 62 Ca 0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 57.97 57.96 1pwj h PHE 62 Cb 0.37 -0.13 0.00 0.00 -0.00 0.00 0.00 35.95 36.20 1pwj h PHE 62 CO -0.09 0.24 -0.17 0.78 -0.00 0.00 0.00 178.31 179.07 1pwj h GLY 63 N 0.41 -0.48 -5.90 6.09 0.00 -1.95 -3.49 103.07 97.75 1pwj h GLY 63 Ca 0.12 0.18 -0.19 0.00 0.00 0.00 0.00 47.33 47.43 1pwj h GLY 63 CO -0.03 -0.18 -0.66 -1.14 0.00 0.00 0.00 176.54 174.54 1pwj n SER 64 N -5.09 -6.71 -1.40 0.19 3.41 -1.17 -4.96 113.62 97.89 1pwj n SER 64 Ca -0.07 -0.09 0.02 0.00 -0.26 0.00 0.00 58.87 58.47 1pwj n SER 64 Cb 0.24 -3.75 0.01 0.00 -0.26 0.00 0.00 64.21 60.45 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 -1.14 0.00 0.38 7.33 4.01 -1.26 -4.96 117.16 121.52 1pwj n TYR 65 Ca -0.05 -0.49 -0.16 0.00 -0.16 0.00 0.00 57.90 57.04 1pwj n TYR 65 Cb 0.57 -0.05 -0.08 0.00 -0.31 0.00 0.00 39.34 39.47 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 1pwj h VAL 66 N 6.69 0.00 -0.54 -0.72 2.07 -1.93 -1.31 116.25 120.50 1pwj h VAL 66 Ca -0.27 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.37 1pwj h VAL 66 Cb 1.81 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 31.55 1pwj h VAL 66 CO 0.04 0.00 0.38 0.74 0.02 0.00 0.00 177.57 178.75 1pwj h THR 67 N -1.02 0.81 0.00 2.57 2.02 -1.97 1.69 112.91 117.02 1pwj h THR 67 Ca -0.10 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 67.02 1pwj h THR 67 Cb 0.80 0.61 0.00 0.00 -1.74 0.00 0.00 68.15 67.82 1pwj h THR 67 CO 0.12 0.03 0.00 1.57 0.37 0.00 0.00 175.52 177.62 1pwj n HIS 68 N -4.43 0.00 -2.70 3.16 -0.00 -1.02 -3.88 115.22 106.35 1pwj n HIS 68 Ca 0.09 0.00 -0.07 0.00 -0.00 0.00 0.00 57.72 57.74 1pwj n HIS 68 Cb 0.49 -0.28 0.11 0.00 -0.00 0.00 0.00 29.99 30.32 1pwj n HIS 68 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.34 176.73 1pwj n GLU 69 N -1.28 1.16 0.00 1.57 1.02 0.33 -4.37 120.64 119.08 1pwj n GLU 69 Ca 0.13 -1.79 0.13 0.00 -0.02 0.00 0.00 57.16 55.60 1pwj n GLU 69 Cb 0.20 -0.10 0.41 0.00 -0.02 0.00 0.00 31.44 31.94 1pwj n GLU 69 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1pwj n THR 70 N -0.54 0.00 -0.04 2.62 -1.04 0.49 -2.27 114.28 113.50 1pwj n THR 70 Ca -0.03 -0.02 0.23 0.00 -2.04 0.00 0.00 64.05 62.19 1pwj n THR 70 Cb 0.84 0.00 0.54 0.00 -1.82 0.00 0.00 70.33 69.88 1pwj n THR 70 CO 0.00 0.00 0.00 0.50 -0.64 0.00 0.00 175.07 174.93 1pwj h LYS 71 N 0.14 0.00 -0.40 -2.82 1.63 -1.70 -3.34 116.57 110.08 1pwj h LYS 71 Ca 0.00 0.00 0.18 0.00 -0.85 0.00 0.00 60.65 59.98 1pwj h LYS 71 Cb 0.48 0.00 -0.19 0.00 -0.60 0.00 0.00 32.23 31.92 1pwj h LYS 71 CO 0.00 0.00 -0.09 -1.01 -3.45 0.00 0.00 179.45 174.90 1pwj s HIS 72 N -4.44 -0.76 0.36 1.91 3.76 -1.02 -4.97 115.29 110.13 1pwj s HIS 72 Ca -0.03 0.44 0.08 0.00 -0.15 0.00 0.00 55.06 55.40 1pwj s HIS 72 Cb 0.13 0.13 -0.05 0.00 1.11 0.00 0.00 32.58 33.90 1pwj s HIS 72 CO 0.45 -0.44 0.11 -0.59 -0.85 0.00 0.00 174.74 173.41 1pwj s PHE 73 N 2.92 2.62 -0.28 1.40 -0.71 -1.26 -1.63 117.98 121.05 1pwj s PHE 73 Ca 0.24 -0.47 -0.12 0.00 -1.04 0.00 0.00 56.93 55.55 1pwj s PHE 73 Cb -0.03 -1.69 0.11 0.00 -1.21 0.00 0.00 43.02 40.20 1pwj s PHE 73 CO -0.24 0.34 0.63 -1.50 -1.34 0.00 0.00 175.22 173.11 1pwj s ILE 74 N -2.51 -0.60 -0.07 -4.49 2.07 0.11 -2.27 121.20 113.44 1pwj s ILE 74 Ca 0.38 0.02 0.01 0.00 -1.41 0.00 0.00 60.65 59.65 1pwj s ILE 74 Cb 0.00 -0.95 -0.03 0.00 0.13 0.00 0.00 42.46 41.62 1pwj s ILE 74 CO 0.21 0.01 -0.08 -0.31 -1.91 0.00 0.00 174.94 172.86 1pwj s TYR 75 N 2.39 2.89 -0.29 3.50 2.02 -1.26 -1.98 117.35 124.62 1pwj s TYR 75 Ca -0.07 -0.04 -0.18 0.00 -0.37 0.00 0.00 57.07 56.41 1pwj s TYR 75 Cb -0.10 -1.71 0.15 0.00 -0.40 0.00 0.00 41.96 39.90 1pwj s TYR 75 CO -0.18 0.28 1.04 -0.59 -1.57 0.00 0.00 175.55 174.52 1pwj s PHE 76 N -0.72 -0.48 0.14 2.71 -0.12 -0.88 -2.71 117.98 115.93 1pwj s PHE 76 Ca 0.11 1.00 0.08 0.00 -0.05 0.00 0.00 56.93 58.06 1pwj s PHE 76 Cb -0.11 0.33 -0.04 0.00 -0.63 0.00 0.00 43.02 42.56 1pwj s PHE 76 CO 0.01 -0.24 -0.17 1.52 -0.05 0.00 0.00 175.22 176.30 1pwj s TYR 77 N 1.04 1.68 -0.36 3.49 1.13 0.16 -0.57 117.35 123.92 1pwj s TYR 77 Ca -0.06 -0.49 -0.01 0.00 -1.41 0.00 0.00 57.07 55.11 1pwj s TYR 77 Cb -0.04 -0.86 0.09 0.00 -1.10 0.00 0.00 41.96 40.05 1pwj s TYR 77 CO -0.13 0.25 0.10 -0.51 -2.51 0.00 0.00 175.55 172.75 1pwj s LEU 78 N -2.49 4.69 0.00 -3.49 1.43 0.12 -1.71 118.68 117.22 1pwj s LEU 78 Ca 0.12 -1.83 0.00 0.00 -1.03 0.00 0.00 54.13 51.39 1pwj s LEU 78 Cb -0.06 -1.74 0.00 0.00 0.03 0.00 0.00 46.19 44.42 1pwj s LEU 78 CO 0.05 -0.41 0.00 0.61 0.23 0.00 0.00 176.35 176.83 1pwj n GLY 79 N 4.51 1.40 0.00 -3.19 0.00 -1.26 -2.11 105.19 104.55 1pwj n GLY 79 Ca -0.04 0.31 0.00 0.00 0.00 0.00 0.00 46.02 46.29 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 0.00 4.67 -3.39 1.61 3.00 -1.26 -4.86 117.38 117.15 1pwj n GLN 80 Ca 0.00 0.00 -0.39 0.00 -0.01 0.00 0.00 57.00 56.60 1pwj n GLN 80 Cb 0.00 -0.47 -0.09 0.00 0.00 0.00 0.00 30.24 29.68 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 -0.91 5.17 -0.19 5.09 1.01 -0.89 -4.93 120.40 124.75 1pwj s VAL 81 Ca 0.00 0.58 -0.12 0.00 0.00 0.00 0.00 61.98 62.44 1pwj s VAL 81 Cb 0.00 -3.70 -0.05 0.00 0.00 0.00 0.00 36.38 32.63 1pwj s VAL 81 CO 0.00 0.16 0.20 0.00 0.00 0.00 0.00 175.10 175.46 1pwj s ALA 82 N 2.05 3.64 -0.14 5.51 0.00 0.38 0.15 121.76 133.36 1pwj s ALA 82 Ca 0.15 -0.64 -0.03 0.00 0.00 0.00 0.00 51.96 51.45 1pwj s ALA 82 Cb -0.16 -2.29 -0.03 0.00 0.00 0.00 0.00 23.12 20.65 1pwj s ALA 82 CO 0.10 0.06 -0.04 0.42 0.00 0.00 0.00 175.76 176.29 1pwj s ILE 83 N 0.56 3.85 -0.25 0.00 1.01 0.26 -0.40 121.20 126.23 1pwj s ILE 83 Ca 0.11 -0.38 0.00 0.00 0.00 0.00 0.00 60.65 60.38 1pwj s ILE 83 Cb -0.12 -2.67 0.07 0.00 0.01 0.00 0.00 42.46 39.75 1pwj s ILE 83 CO 0.01 0.51 -0.01 -0.76 0.00 0.00 0.00 174.94 174.70 1pwj s LEU 84 N 0.19 2.42 -0.13 2.97 1.02 -0.67 -2.07 118.68 122.40 1pwj s LEU 84 Ca -0.02 -1.25 -0.04 0.00 0.02 0.00 0.00 54.13 52.84 1pwj s LEU 84 Cb -0.14 -1.05 -0.03 0.00 0.02 0.00 0.00 46.19 44.98 1pwj s LEU 84 CO 0.03 -0.29 0.00 -0.22 0.02 0.00 0.00 176.35 175.89 1pwj s LEU 85 N 1.48 3.52 -0.09 1.79 2.96 -0.84 0.81 118.68 128.30 1pwj s LEU 85 Ca -0.01 0.03 -0.31 0.00 -0.22 0.00 0.00 54.13 53.62 1pwj s LEU 85 Cb -0.18 -1.84 0.12 0.00 0.50 0.00 0.00 46.19 44.79 1pwj s LEU 85 CO -0.09 0.25 1.00 0.72 -1.32 0.00 0.00 176.35 176.91 1pwj s PHE 86 N -0.12 -0.30 0.06 5.38 -0.71 -1.26 0.05 117.98 121.08 1pwj s PHE 86 Ca 0.04 0.29 -0.07 0.00 -1.04 0.00 0.00 56.93 56.15 1pwj s PHE 86 Cb -0.13 0.51 -0.01 0.00 -1.21 0.00 0.00 43.02 42.18 1pwj s PHE 86 CO 0.02 -0.40 0.13 -1.59 -1.34 0.00 0.00 175.22 172.04 1pwj s LYS 87 N -2.38 0.71 0.84 1.99 0.00 -0.65 -1.27 119.74 118.99 1pwj s LYS 87 Ca 0.04 -0.88 -0.07 0.00 0.00 0.00 0.00 55.97 55.06 1pwj s LYS 87 Cb -0.01 0.28 0.17 0.00 0.00 0.00 0.00 37.83 38.28 1pwj s LYS 87 CO -0.05 -0.20 1.15 0.45 0.00 0.00 0.00 175.35 176.70 1pwj s SER 88 N -2.53 3.69 0.00 0.03 0.15 -0.10 -2.10 113.70 112.83 1pwj s SER 88 Ca 0.01 -0.23 0.00 0.00 0.70 0.00 0.00 55.95 56.42 1pwj s SER 88 Cb 0.03 0.07 0.00 0.00 -1.71 0.00 0.00 66.02 64.41 1pwj s SER 88 CO -0.08 -2.32 0.00 0.61 1.20 0.00 0.00 173.24 172.65