#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 1.56 -2.93 3.17 2.88 -1.26 -5.11 113.62 111.93 1pwj n SER 2 Ca 0.00 -2.00 -0.05 0.00 -1.33 0.00 0.00 58.87 55.49 1pwj n SER 2 Cb 0.00 -0.17 -0.00 0.00 -0.75 0.00 0.00 64.21 63.29 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 -3.08 -1.19 0.32 -3.46 -4.77 -1.26 -5.15 116.67 98.08 1pwj s ASP 3 Ca 0.30 -1.60 -0.04 0.00 -3.30 0.00 0.00 52.55 47.91 1pwj s ASP 3 Cb -0.02 1.72 -0.00 0.00 -1.09 0.00 0.00 42.92 43.52 1pwj s ASP 3 CO 0.19 -0.09 0.44 -0.13 0.70 0.00 0.00 175.17 176.28 1pwj s ARG 4 N 1.07 1.79 -0.40 2.11 0.52 -1.26 -5.10 118.95 117.68 1pwj s ARG 4 Ca 0.26 -1.67 0.10 0.00 -0.52 0.00 0.00 55.73 53.90 1pwj s ARG 4 Cb -0.01 0.43 0.36 0.00 0.52 0.00 0.00 34.95 36.25 1pwj s ARG 4 CO -0.06 -0.73 0.97 1.17 0.02 0.00 0.00 175.30 176.67 1pwj n LYS 5 N -0.51 1.04 -3.15 3.54 4.81 -1.26 -3.82 118.16 118.80 1pwj n LYS 5 Ca 0.01 -2.68 0.06 0.00 -0.87 0.00 0.00 58.31 54.83 1pwj n LYS 5 Cb 0.62 -1.20 -0.01 0.00 0.02 0.00 0.00 35.03 34.46 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 -1.29 -4.39 0.18 3.14 0.00 -1.26 -4.80 121.76 113.34 1pwj s ALA 6 Ca 0.30 1.38 -0.16 0.00 0.00 0.00 0.00 51.96 53.48 1pwj s ALA 6 Cb 0.35 -2.84 0.02 0.00 0.00 0.00 0.00 23.12 20.66 1pwj s ALA 6 CO -0.05 -1.94 0.46 0.08 0.00 0.00 0.00 175.76 174.30 1pwj s VAL 7 N 3.00 0.04 -0.25 0.00 1.01 0.11 -4.98 120.40 119.33 1pwj s VAL 7 Ca 0.17 -0.86 -0.02 0.00 0.00 0.00 0.00 61.98 61.27 1pwj s VAL 7 Cb -0.02 -1.55 0.02 0.00 0.00 0.00 0.00 36.38 34.83 1pwj s VAL 7 CO -0.16 -0.19 -0.05 -0.63 0.00 0.00 0.00 175.10 174.07 1pwj s ILE 8 N -3.88 2.95 0.12 2.22 1.01 -1.26 0.30 121.20 122.66 1pwj s ILE 8 Ca 0.09 -0.99 -0.13 0.00 0.00 0.00 0.00 60.65 59.63 1pwj s ILE 8 Cb 0.00 -2.50 -0.07 0.00 0.01 0.00 0.00 42.46 39.90 1pwj s ILE 8 CO -0.04 0.20 1.44 0.50 0.00 0.00 0.00 174.94 177.03 1pwj h LYS 9 N 8.03 0.82 0.00 2.79 3.64 -1.83 -3.44 116.57 126.58 1pwj h LYS 9 Ca -0.33 -0.45 0.00 0.00 -1.27 0.00 0.00 60.65 58.60 1pwj h LYS 9 Cb 1.11 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.95 1pwj h LYS 9 CO 0.58 1.08 0.00 -1.71 -2.27 0.00 0.00 179.45 177.13 1pwj n ASN 10 N -4.15 0.00 -4.77 4.20 4.05 -1.26 -5.00 115.26 108.33 1pwj n ASN 10 Ca -0.03 0.00 -0.38 0.00 0.45 0.00 0.00 54.58 54.61 1pwj n ASN 10 Cb 0.53 0.00 -0.06 0.00 1.23 0.00 0.00 39.78 41.48 1pwj n ASN 10 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 1pwj s ALA 11 N 0.00 3.26 0.00 5.20 0.00 -1.25 -3.20 121.76 125.76 1pwj s ALA 11 Ca 0.00 0.60 0.06 0.00 0.00 0.00 0.00 51.96 52.62 1pwj s ALA 11 Cb 0.00 -3.21 0.10 0.00 0.00 0.00 0.00 23.12 20.01 1pwj s ALA 11 CO 0.00 0.13 0.93 -3.47 0.00 0.00 0.00 175.76 173.35 1pwj n ASP 12 N 0.88 0.11 -2.62 0.00 -0.08 -1.18 -4.88 116.55 108.79 1pwj n ASP 12 Ca 0.01 -1.78 -0.34 0.00 -1.51 0.00 0.00 54.79 51.17 1pwj n ASP 12 Cb 0.49 -0.12 0.03 0.00 2.34 0.00 0.00 41.12 43.86 1pwj n ASP 12 CO 0.00 0.00 0.00 0.80 0.12 0.00 0.00 177.20 178.12 1pwj n MET 13 N 0.12 3.03 -1.18 -0.67 1.56 -0.79 -4.65 117.12 114.54 1pwj n MET 13 Ca -0.02 -3.84 0.00 0.00 -0.27 0.00 0.00 57.70 53.57 1pwj n MET 13 Cb 0.76 -2.27 0.00 0.00 2.15 0.00 0.00 33.22 33.86 1pwj n MET 13 CO 0.00 0.00 0.00 0.45 -0.73 0.00 0.00 175.97 175.69 1pwj n SER 14 N -0.59 -4.11 -0.31 6.12 2.88 -1.26 -4.03 113.62 112.31 1pwj n SER 14 Ca 0.50 0.47 0.26 0.00 -1.33 0.00 0.00 58.87 58.77 1pwj n SER 14 Cb 0.49 -2.20 0.44 0.00 -0.75 0.00 0.00 64.21 62.19 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 0.54 -0.02 -0.28 -1.46 0.28 -1.26 0.18 120.64 118.62 1pwj n GLU 15 Ca 0.00 0.79 0.10 0.00 -0.16 0.00 0.00 57.16 57.89 1pwj n GLU 15 Cb 0.00 -1.57 0.35 0.00 1.43 0.00 0.00 31.44 31.65 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 0.70 1.46 -1.84 1.82 -2.00 0.33 116.42 116.89 1pwj h ASP 16 Ca 0.56 0.04 0.00 0.00 -0.39 0.00 0.00 57.03 57.24 1pwj h ASP 16 Cb 1.84 -0.10 0.00 0.00 0.68 0.00 0.00 39.33 41.75 1pwj h ASP 16 CO -0.28 0.37 0.00 0.24 -1.61 0.00 0.00 179.24 177.96 1pwj h MET 17 N 0.75 0.00 -0.16 0.28 2.86 0.17 0.40 114.93 119.24 1pwj h MET 17 Ca 0.44 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.99 1pwj h MET 17 Cb 0.63 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.29 1pwj h MET 17 CO -0.20 0.00 -0.24 1.96 1.06 0.00 0.00 176.91 179.48 1pwj h GLN 18 N 0.00 0.45 0.05 1.72 7.50 -0.38 0.60 115.11 125.05 1pwj h GLN 18 Ca 0.00 -0.27 -0.23 0.00 0.50 0.00 0.00 58.65 58.65 1pwj h GLN 18 Cb 0.73 0.02 -0.01 0.00 0.05 0.00 0.00 27.48 28.27 1pwj h GLN 18 CO 0.00 0.86 -1.06 -0.56 -1.50 0.00 0.00 178.83 176.57 1pwj h GLN 19 N 0.08 0.18 -0.08 1.46 3.07 -1.26 -2.32 115.11 116.23 1pwj h GLN 19 Ca 0.02 -0.26 -0.07 0.00 0.09 0.00 0.00 58.65 58.43 1pwj h GLN 19 Cb 0.81 0.09 0.00 0.00 0.08 0.00 0.00 27.48 28.47 1pwj h GLN 19 CO 0.06 1.08 -0.21 0.22 0.09 0.00 0.00 178.83 180.06 1pwj h ASP 20 N 0.07 0.33 -0.79 0.06 3.58 -0.18 -2.61 116.42 116.88 1pwj h ASP 20 Ca -0.07 -0.59 -0.01 0.00 0.42 0.00 0.00 57.03 56.78 1pwj h ASP 20 Cb 1.77 -0.10 -0.04 0.00 1.72 0.00 0.00 39.33 42.69 1pwj h ASP 20 CO 0.16 0.86 0.46 0.00 -2.88 0.00 0.00 179.24 177.85 1pwj h ALA 21 N 0.48 1.01 0.65 -0.78 0.00 0.14 0.74 119.26 121.50 1pwj h ALA 21 Ca -0.00 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 1pwj h ALA 21 Cb 0.82 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1pwj h ALA 21 CO 0.05 0.49 -0.43 0.28 0.00 0.00 0.00 179.25 179.63 1pwj h VAL 22 N 1.09 0.14 -0.02 0.00 2.07 -1.42 0.89 116.25 118.99 1pwj h VAL 22 Ca 0.28 0.00 -0.07 0.00 0.82 0.00 0.00 66.70 67.74 1pwj h VAL 22 Cb -0.02 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 29.88 1pwj h VAL 22 CO -0.05 0.00 -0.29 0.44 0.02 0.00 0.00 177.57 177.68 1pwj h ASP 23 N -1.03 0.04 0.08 0.57 3.32 -1.35 0.36 116.42 118.43 1pwj h ASP 23 Ca -0.08 -0.01 -0.11 0.00 0.02 0.00 0.00 57.03 56.85 1pwj h ASP 23 Cb 0.84 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 40.37 1pwj h ASP 23 CO 0.06 0.34 -0.37 0.00 -1.72 0.00 0.00 179.24 177.55 1pwj h ALA 25 N 1.28 0.65 -0.00 0.00 0.00 0.18 -0.52 119.26 120.85 1pwj h ALA 25 Ca 0.04 -0.52 -0.00 0.00 0.00 0.00 0.00 54.91 54.42 1pwj h ALA 25 Cb 0.80 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1pwj h ALA 25 CO 0.06 0.69 -0.01 1.15 0.00 0.00 0.00 179.25 181.14 1pwj h THR 26 N 0.00 1.59 0.00 0.00 2.02 0.26 -2.24 112.91 114.55 1pwj h THR 26 Ca -0.02 -1.75 -0.06 0.00 0.77 0.00 0.00 66.41 65.35 1pwj h THR 26 Cb 1.43 2.78 -0.01 0.00 -1.74 0.00 0.00 68.15 70.60 1pwj h THR 26 CO 0.07 0.46 -0.30 1.56 0.37 0.00 0.00 175.52 177.68 1pwj h GLN 27 N -0.73 0.00 -0.19 6.66 7.50 -0.51 -0.58 115.11 127.26 1pwj h GLN 27 Ca -0.00 0.00 -0.06 0.00 0.50 0.00 0.00 58.65 59.09 1pwj h GLN 27 Cb 0.75 0.00 -0.00 0.00 0.05 0.00 0.00 27.48 28.28 1pwj h GLN 27 CO 0.00 0.30 -0.12 0.00 -1.50 0.00 0.00 178.83 177.51 1pwj h ALA 28 N 1.70 0.27 0.00 3.87 0.00 -1.11 0.35 119.26 124.34 1pwj h ALA 28 Ca -0.00 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1pwj h ALA 28 Cb 0.90 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1pwj h ALA 28 CO 0.04 0.13 0.00 0.52 0.00 0.00 0.00 179.25 179.94 1pwj h MET 29 N 0.10 0.00 0.08 0.00 2.86 -1.34 -1.45 114.93 115.18 1pwj h MET 29 Ca 0.04 0.00 -0.12 0.00 -2.06 0.00 0.00 59.70 57.56 1pwj h MET 29 Cb 0.63 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.30 1pwj h MET 29 CO 0.03 0.00 -0.50 1.49 1.06 0.00 0.00 176.91 178.99 1pwj h GLU 30 N 0.00 0.20 0.00 1.72 4.81 -0.97 -3.32 114.58 117.03 1pwj h GLU 30 Ca 0.00 -0.32 0.00 0.00 -0.13 0.00 0.00 59.36 58.91 1pwj h GLU 30 Cb 0.96 0.12 0.00 0.00 0.63 0.00 0.00 28.75 30.46 1pwj h GLU 30 CO 0.00 1.13 -0.10 0.87 -0.73 0.00 0.00 179.01 180.18 1pwj h LYS 31 N -0.55 0.00 -3.76 1.92 1.57 -1.00 -3.47 116.57 111.28 1pwj h LYS 31 Ca -0.08 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.61 1pwj h LYS 31 Cb 1.37 0.00 -0.11 0.00 0.08 0.00 0.00 32.23 33.57 1pwj h LYS 31 CO 0.09 0.00 -0.21 0.71 -0.57 0.00 0.00 179.45 179.47 1pwj s TYR 32 N -3.19 0.35 -0.36 -1.35 2.02 -0.55 -5.08 117.35 109.20 1pwj s TYR 32 Ca 0.07 -0.70 0.13 0.00 -0.37 0.00 0.00 57.07 56.20 1pwj s TYR 32 Cb 0.08 0.07 0.41 0.00 -0.40 0.00 0.00 41.96 42.12 1pwj s TYR 32 CO 0.66 -0.84 1.38 0.09 -1.57 0.00 0.00 175.55 175.27 1pwj n ASN 33 N -0.30 -1.15 -0.28 2.29 3.02 -1.26 -3.76 115.26 113.83 1pwj n ASN 33 Ca -0.05 -2.35 0.11 0.00 -0.03 0.00 0.00 54.58 52.25 1pwj n ASN 33 Cb 0.63 0.63 -0.04 0.00 -0.61 0.00 0.00 39.78 40.38 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 -0.93 0.00 0.00 2.41 5.41 -1.26 -4.98 119.36 120.01 1pwj n ILE 34 Ca -0.07 -0.14 0.00 0.00 1.00 0.00 0.00 62.75 63.54 1pwj n ILE 34 Cb 0.85 1.12 0.00 0.00 -0.71 0.00 0.00 39.64 40.90 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 -0.68 0.00 -0.02 0.38 1.02 -1.26 -4.31 120.64 115.78 1pwj n GLU 35 Ca 0.07 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.11 1pwj n GLU 35 Cb 0.41 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.74 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 -0.08 -0.30 3.49 1.57 -1.95 -3.22 116.57 116.08 1pwj h LYS 36 Ca 0.00 0.01 0.09 0.00 -1.87 0.00 0.00 60.65 58.87 1pwj h LYS 36 Cb 0.00 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.32 1pwj h LYS 36 CO 0.00 0.48 0.29 -0.44 -0.57 0.00 0.00 179.45 179.21 1pwj h ASP 37 N -0.92 0.00 0.22 0.86 5.19 -1.99 -1.25 116.42 118.54 1pwj h ASP 37 Ca -0.01 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.39 1pwj h ASP 37 Cb 0.59 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.11 1pwj h ASP 37 CO 0.01 0.00 -0.11 0.40 -3.12 0.00 0.00 179.24 176.43 1pwj h ILE 38 N 0.00 0.81 -0.12 0.35 1.08 -1.87 -0.30 117.51 117.45 1pwj h ILE 38 Ca 0.14 -0.13 0.04 0.00 -0.39 0.00 0.00 64.86 64.52 1pwj h ILE 38 Cb 0.71 0.88 -0.00 0.00 -3.07 0.00 0.00 36.82 35.34 1pwj h ILE 38 CO -0.00 0.03 0.12 0.00 -0.69 0.00 0.00 178.15 177.61 1pwj h ALA 39 N 0.41 1.81 0.07 1.87 0.00 -1.24 1.00 119.26 123.17 1pwj h ALA 39 Ca -0.03 -0.00 -0.21 0.00 0.00 0.00 0.00 54.91 54.67 1pwj h ALA 39 Cb 0.28 0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.10 1pwj h ALA 39 CO 0.05 -0.19 -0.86 0.00 0.00 0.00 0.00 179.25 178.25 1pwj h ALA 40 N 1.87 0.01 -0.05 0.00 0.00 -1.21 0.24 119.26 120.13 1pwj h ALA 40 Ca 0.06 -0.67 -0.10 0.00 0.00 0.00 0.00 54.91 54.20 1pwj h ALA 40 Cb 0.30 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1pwj h ALA 40 CO -0.00 0.47 -0.43 -0.92 0.00 0.00 0.00 179.25 178.37 1pwj h TYR 41 N -0.04 0.13 0.01 0.00 5.03 -0.12 0.75 116.97 122.73 1pwj h TYR 41 Ca -0.13 -0.04 -0.00 0.00 2.58 0.00 0.00 58.73 61.15 1pwj h TYR 41 Cb 1.59 -0.03 0.00 0.00 1.55 0.00 0.00 36.73 39.84 1pwj h TYR 41 CO 0.15 0.52 -0.01 0.82 -1.32 0.00 0.00 178.16 178.33 1pwj h ILE 42 N 0.09 1.56 -0.40 1.81 2.04 -0.88 -2.54 117.51 119.19 1pwj h ILE 42 Ca 0.01 -1.88 -0.05 0.00 1.00 0.00 0.00 64.86 63.94 1pwj h ILE 42 Cb 0.80 2.80 -0.02 0.00 -0.74 0.00 0.00 36.82 39.66 1pwj h ILE 42 CO 0.06 0.47 0.06 0.07 0.00 0.00 0.00 178.15 178.81 1pwj h LYS 43 N -0.85 0.62 0.04 2.37 2.10 -0.89 -2.44 116.57 117.52 1pwj h LYS 43 Ca -0.00 -0.12 0.02 0.00 -2.00 0.00 0.00 60.65 58.55 1pwj h LYS 43 Cb 0.79 -0.09 -0.03 0.00 -0.90 0.00 0.00 32.23 32.00 1pwj h LYS 43 CO 0.00 0.60 -0.16 -0.22 -2.00 0.00 0.00 179.45 177.67 1pwj h LYS 44 N 0.60 -0.28 -0.21 0.07 3.11 0.50 0.17 116.57 120.52 1pwj h LYS 44 Ca 0.13 0.02 0.02 0.00 -2.81 0.00 0.00 60.65 58.01 1pwj h LYS 44 Cb 0.29 0.06 -0.02 0.00 -1.00 0.00 0.00 32.23 31.56 1pwj h LYS 44 CO 0.00 -0.19 0.07 0.93 -2.81 0.00 0.00 179.45 177.45 1pwj h GLU 45 N -0.29 0.16 0.00 1.90 5.08 -1.14 -1.21 114.58 119.08 1pwj h GLU 45 Ca 0.04 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.39 1pwj h GLU 45 Cb 0.34 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.55 1pwj h GLU 45 CO -0.13 0.11 -0.03 0.74 -1.00 0.00 0.00 179.01 178.70 1pwj h PHE 46 N 0.16 0.00 0.11 4.33 -1.00 -1.15 -2.40 116.94 117.00 1pwj h PHE 46 Ca 0.09 0.00 -0.27 0.00 2.81 0.00 0.00 57.97 60.60 1pwj h PHE 46 Cb 0.07 0.00 -0.00 0.00 3.61 0.00 0.00 35.95 39.63 1pwj h PHE 46 CO -0.12 0.03 -1.23 -0.44 -1.61 0.00 0.00 178.31 174.93 1pwj h ASP 47 N 0.00 0.37 -0.35 2.17 5.19 0.46 -3.25 116.42 121.02 1pwj h ASP 47 Ca -0.00 -0.40 0.00 0.00 -0.62 0.00 0.00 57.03 56.01 1pwj h ASP 47 Cb 0.27 -0.12 0.00 0.00 0.18 0.00 0.00 39.33 39.66 1pwj h ASP 47 CO 0.00 1.32 0.00 0.29 -3.12 0.00 0.00 179.24 177.73 1pwj n LYS 48 N -3.50 2.32 0.00 3.56 4.76 -0.65 -3.38 118.16 121.27 1pwj n LYS 48 Ca -0.08 -1.46 0.00 0.00 -2.87 0.00 0.00 58.31 53.90 1pwj n LYS 48 Cb 1.02 -1.53 -0.00 0.00 -1.84 0.00 0.00 35.03 32.67 1pwj n LYS 48 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 1pwj n LYS 49 N 0.49 4.30 0.00 1.97 4.81 -1.09 -4.98 118.16 123.66 1pwj n LYS 49 Ca 0.13 -0.18 0.00 0.00 -0.87 0.00 0.00 58.31 57.40 1pwj n LYS 49 Cb 0.48 -0.69 0.00 0.00 0.02 0.00 0.00 35.03 34.85 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 -0.67 -0.06 -3.65 5.64 4.01 -1.24 -5.09 117.16 116.10 1pwj n TYR 50 Ca 0.00 0.00 -0.01 0.00 -0.16 0.00 0.00 57.90 57.73 1pwj n TYR 50 Cb 0.01 0.03 -0.07 0.00 -0.31 0.00 0.00 39.34 39.00 1pwj n TYR 50 CO 0.00 0.00 0.00 1.21 -0.46 0.00 0.00 176.86 177.61 1pwj s ASN 51 N 1.21 -0.08 0.95 7.72 3.84 -1.22 -5.08 114.94 122.27 1pwj s ASN 51 Ca 0.00 0.15 -0.12 0.00 0.21 0.00 0.00 52.86 53.10 1pwj s ASN 51 Cb 0.00 0.53 0.16 0.00 -0.55 0.00 0.00 41.25 41.38 1pwj s ASN 51 CO 0.00 -0.02 1.11 -2.16 -2.79 0.00 0.00 177.10 173.24 1pwj s PRO 52 N 0.47 0.85 -0.15 0.43 0.04 -1.26 -4.65 135.00 130.74 1pwj s PRO 52 Ca 0.01 0.44 -0.00 0.00 0.04 0.00 0.00 61.00 61.48 1pwj s PRO 52 Cb -0.04 -1.79 -0.01 0.00 0.04 0.00 0.00 34.50 32.70 1pwj s PRO 52 CO -0.13 -2.43 -0.13 0.99 0.04 0.00 0.00 177.00 175.35 1pwj s THR 53 N -3.11 3.00 0.75 1.26 2.01 -1.26 -5.00 115.64 113.29 1pwj s THR 53 Ca 0.64 -0.67 -0.04 0.00 0.31 0.00 0.00 61.69 61.94 1pwj s THR 53 Cb -0.17 -2.28 0.12 0.00 0.01 0.00 0.00 72.50 70.19 1pwj s THR 53 CO 0.56 0.51 1.04 0.26 -0.69 0.00 0.00 174.62 176.29 1pwj s TRP 54 N 0.58 1.88 -0.28 4.92 0.52 -1.26 -4.14 118.94 121.15 1pwj s TRP 54 Ca -0.08 -0.05 0.01 0.00 0.02 0.00 0.00 56.10 56.01 1pwj s TRP 54 Cb -0.16 -3.20 0.17 0.00 -1.15 0.00 0.00 33.47 29.14 1pwj s TRP 54 CO 0.03 -1.76 0.48 -1.58 0.02 0.00 0.00 176.95 174.14 1pwj s HIS 55 N -3.26 -1.30 0.13 -1.98 2.46 -0.76 -4.95 115.29 105.63 1pwj s HIS 55 Ca 0.66 0.88 -0.08 0.00 0.47 0.00 0.00 55.06 56.99 1pwj s HIS 55 Cb -0.06 0.13 -0.06 0.00 -0.13 0.00 0.00 32.58 32.46 1pwj s HIS 55 CO 0.45 -0.94 0.42 0.00 -2.47 0.00 0.00 174.74 172.21 1pwj s ILE 57 N -1.55 2.66 -0.39 0.00 -1.09 0.31 -4.86 121.20 116.28 1pwj s ILE 57 Ca 0.38 -2.14 0.03 0.00 -2.23 0.00 0.00 60.65 56.69 1pwj s ILE 57 Cb -0.13 -2.62 0.16 0.00 -1.58 0.00 0.00 42.46 38.29 1pwj s ILE 57 CO 0.21 -0.30 0.39 -0.69 -1.23 0.00 0.00 174.94 173.32 1pwj s VAL 58 N -2.50 -0.24 0.00 2.92 1.01 -1.26 -1.72 120.40 118.61 1pwj s VAL 58 Ca 0.32 -1.33 0.00 0.00 0.00 0.00 0.00 61.98 60.97 1pwj s VAL 58 Cb -0.02 -0.73 0.00 0.00 0.00 0.00 0.00 36.38 35.62 1pwj s VAL 58 CO 0.18 -0.67 0.00 0.61 0.00 0.00 0.00 175.10 175.21 1pwj n GLY 59 N 3.86 -1.97 2.69 4.51 0.00 0.09 -4.88 105.19 109.48 1pwj n GLY 59 Ca 0.15 0.71 -0.10 0.00 0.00 0.00 0.00 46.02 46.78 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 0.86 -0.94 1.61 1.74 -1.25 0.61 116.66 119.29 1pwj n ARG 60 Ca 0.00 -1.95 -0.06 0.00 -0.77 0.00 0.00 57.85 55.08 1pwj n ARG 60 Cb 0.00 -1.32 -0.02 0.00 -1.02 0.00 0.00 32.46 30.09 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 1.19 -2.71 0.31 0.55 6.94 -1.26 -4.74 115.26 115.53 1pwj n ASN 61 Ca 0.09 0.14 0.20 0.00 -0.02 0.00 0.00 54.58 55.00 1pwj n ASN 61 Cb 0.65 -2.29 1.09 0.00 -2.36 0.00 0.00 39.78 36.87 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 -0.19 -2.53 -5.15 -1.92 -2.84 116.94 104.31 1pwj h PHE 62 Ca -0.12 0.00 0.05 0.00 -0.20 0.00 0.00 57.97 57.70 1pwj h PHE 62 Cb 0.57 0.00 -0.05 0.00 0.22 0.00 0.00 35.95 36.69 1pwj h PHE 62 CO 0.29 0.00 -0.13 0.78 -2.00 0.00 0.00 178.31 177.25 1pwj h GLY 63 N 0.00 0.02 -6.12 6.09 0.00 -1.97 -3.47 103.07 97.62 1pwj h GLY 63 Ca 0.00 0.16 -0.27 0.00 0.00 0.00 0.00 47.33 47.22 1pwj h GLY 63 CO 0.00 -0.14 -0.60 1.44 0.00 0.00 0.00 176.54 177.24 1pwj n SER 64 N -5.28 -6.20 -2.70 0.19 7.64 -1.07 -4.95 113.62 101.24 1pwj n SER 64 Ca -0.02 -0.55 -0.08 0.00 1.01 0.00 0.00 58.87 59.23 1pwj n SER 64 Cb 0.20 -3.33 0.07 0.00 -1.01 0.00 0.00 64.21 60.14 1pwj n SER 64 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pwj n TYR 65 N -2.20 -0.64 0.02 1.43 4.19 -1.26 -4.90 117.16 113.79 1pwj n TYR 65 Ca -0.17 -2.41 0.00 0.00 3.31 0.00 0.00 57.90 58.63 1pwj n TYR 65 Cb 0.61 0.58 0.00 0.00 0.49 0.00 0.00 39.34 41.02 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 0.91 0.00 0.00 176.86 178.05 1pwj n VAL 66 N -0.28 0.00 -0.06 2.97 0.31 -1.26 -4.64 118.33 115.37 1pwj n VAL 66 Ca 0.04 -0.50 -0.05 0.00 -0.01 0.00 0.00 64.34 63.82 1pwj n VAL 66 Cb 0.83 1.01 -0.10 0.00 -0.91 0.00 0.00 33.84 34.66 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 -0.07 0.80 -0.12 2.52 -1.04 -1.26 -3.12 114.28 111.99 1pwj n THR 67 Ca 0.00 -0.53 0.27 0.00 -2.04 0.00 0.00 64.05 61.76 1pwj n THR 67 Cb 0.01 -0.58 0.70 0.00 -1.82 0.00 0.00 70.33 68.64 1pwj n THR 67 CO 0.00 0.00 0.00 0.45 -0.64 0.00 0.00 175.07 174.88 1pwj h HIS 68 N 0.00 0.00 0.00 -1.42 -0.00 -1.94 -3.39 115.15 108.39 1pwj h HIS 68 Ca -0.32 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.05 1pwj h HIS 68 Cb 1.69 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 29.10 1pwj h HIS 68 CO 0.00 0.00 0.00 -0.85 -0.00 0.00 0.00 177.93 177.08 1pwj n GLU 69 N -3.84 0.00 0.00 2.45 0.28 -1.26 -4.99 120.64 113.28 1pwj n GLU 69 Ca 0.17 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.17 1pwj n GLU 69 Cb 1.01 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.88 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 0.00 3.84 -1.04 -1.21 0.11 114.28 115.98 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 -0.58 0.00 0.00 -1.82 0.00 0.00 70.33 67.93 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 -0.46 0.00 -3.82 -2.82 4.01 -1.18 -4.67 118.16 109.22 1pwj n LYS 71 Ca 0.00 0.00 -0.28 0.00 -0.51 0.00 0.00 58.31 57.52 1pwj n LYS 71 Cb 0.00 -1.89 -0.12 0.00 -0.51 0.00 0.00 35.03 32.51 1pwj n LYS 71 CO 0.00 0.00 0.00 -1.01 -1.11 0.00 0.00 177.40 175.28 1pwj s HIS 72 N -1.85 3.13 0.43 2.13 3.76 -1.26 -5.02 115.29 116.60 1pwj s HIS 72 Ca 0.00 -3.15 0.07 0.00 -0.15 0.00 0.00 55.06 51.83 1pwj s HIS 72 Cb 0.00 -2.42 -0.05 0.00 1.11 0.00 0.00 32.58 31.22 1pwj s HIS 72 CO 0.00 -0.61 0.18 -0.59 -0.85 0.00 0.00 174.74 172.87 1pwj s PHE 73 N -1.10 2.51 -0.23 1.40 -0.12 -1.26 -2.83 117.98 116.35 1pwj s PHE 73 Ca 0.25 -0.63 -0.03 0.00 -0.05 0.00 0.00 56.93 56.48 1pwj s PHE 73 Cb -0.05 -1.93 0.11 0.00 -0.63 0.00 0.00 43.02 40.52 1pwj s PHE 73 CO -0.15 0.16 0.28 -1.50 -0.05 0.00 0.00 175.22 173.95 1pwj s ILE 74 N -2.63 -0.41 0.46 -4.49 2.07 0.95 -1.89 121.20 115.26 1pwj s ILE 74 Ca 0.39 -0.16 -0.21 0.00 -1.41 0.00 0.00 60.65 59.26 1pwj s ILE 74 Cb 0.04 -0.77 -0.09 0.00 0.13 0.00 0.00 42.46 41.77 1pwj s ILE 74 CO 0.21 -0.22 1.01 -0.31 -1.91 0.00 0.00 174.94 173.72 1pwj s TYR 75 N 2.39 3.11 -0.15 3.50 1.51 -1.20 -2.14 117.35 124.37 1pwj s TYR 75 Ca 0.09 1.59 -0.11 0.00 -1.01 0.00 0.00 57.07 57.63 1pwj s TYR 75 Cb -0.15 -3.00 0.05 0.00 -0.11 0.00 0.00 41.96 38.75 1pwj s TYR 75 CO -0.16 -0.58 0.38 0.12 -1.11 0.00 0.00 175.55 174.19 1pwj s PHE 76 N -2.03 -0.48 -0.09 2.71 2.19 0.14 -3.90 117.98 116.51 1pwj s PHE 76 Ca 0.65 1.10 0.02 0.00 0.33 0.00 0.00 56.93 59.03 1pwj s PHE 76 Cb -0.14 0.18 0.01 0.00 -1.31 0.00 0.00 43.02 41.76 1pwj s PHE 76 CO 0.18 -0.26 -0.15 -0.47 1.83 0.00 0.00 175.22 176.35 1pwj s TYR 77 N 0.74 1.85 -0.23 10.12 5.04 0.15 0.15 117.35 135.17 1pwj s TYR 77 Ca -0.04 -0.79 0.00 0.00 -2.44 0.00 0.00 57.07 53.80 1pwj s TYR 77 Cb -0.05 -1.33 0.06 0.00 0.35 0.00 0.00 41.96 40.99 1pwj s TYR 77 CO -0.05 -0.39 -0.04 -0.51 -1.34 0.00 0.00 175.55 173.22 1pwj s LEU 78 N 0.78 2.45 0.00 6.97 1.02 0.12 0.10 118.68 130.11 1pwj s LEU 78 Ca -0.11 -1.16 0.00 0.00 0.02 0.00 0.00 54.13 52.88 1pwj s LEU 78 Cb -0.16 -1.12 0.00 0.00 0.02 0.00 0.00 46.19 44.93 1pwj s LEU 78 CO 0.02 -0.25 0.00 0.61 0.02 0.00 0.00 176.35 176.75 1pwj n GLY 79 N 4.71 0.23 0.38 -3.19 0.00 -1.25 0.13 105.19 106.20 1pwj n GLY 79 Ca -0.11 0.60 0.05 0.00 0.00 0.00 0.00 46.02 46.56 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 0.69 -4.33 1.61 3.00 -1.26 -5.07 117.38 112.03 1pwj n GLN 80 Ca 0.00 -1.94 -0.17 0.00 -0.01 0.00 0.00 57.00 54.87 1pwj n GLN 80 Cb 0.00 -0.99 -0.10 0.00 0.00 0.00 0.00 30.24 29.15 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 -1.52 1.53 -0.16 5.09 1.01 0.12 -5.01 120.40 121.46 1pwj s VAL 81 Ca 0.19 -2.15 -0.01 0.00 0.00 0.00 0.00 61.98 60.01 1pwj s VAL 81 Cb 0.18 -2.04 0.04 0.00 0.00 0.00 0.00 36.38 34.56 1pwj s VAL 81 CO -0.00 -0.60 -0.04 0.00 0.00 0.00 0.00 175.10 174.46 1pwj s ALA 82 N -3.10 1.38 -0.21 5.51 0.00 0.20 0.10 121.76 125.64 1pwj s ALA 82 Ca 0.22 -0.76 -0.15 0.00 0.00 0.00 0.00 51.96 51.26 1pwj s ALA 82 Cb 0.01 -1.10 -0.04 0.00 0.00 0.00 0.00 23.12 21.99 1pwj s ALA 82 CO 0.06 -0.80 0.37 0.42 0.00 0.00 0.00 175.76 175.80 1pwj s ILE 83 N 1.68 5.22 -0.28 0.00 1.01 0.41 -0.74 121.20 128.50 1pwj s ILE 83 Ca 0.01 0.63 0.03 0.00 0.00 0.00 0.00 60.65 61.32 1pwj s ILE 83 Cb -0.15 -3.70 0.07 0.00 0.01 0.00 0.00 42.46 38.69 1pwj s ILE 83 CO -0.07 0.26 -0.06 -0.22 0.00 0.00 0.00 174.94 174.84 1pwj s LEU 84 N 1.31 3.82 0.09 2.97 2.96 -0.70 0.26 118.68 129.39 1pwj s LEU 84 Ca 0.17 -1.60 0.04 0.00 -0.22 0.00 0.00 54.13 52.52 1pwj s LEU 84 Cb -0.15 -1.58 -0.04 0.00 0.50 0.00 0.00 46.19 44.93 1pwj s LEU 84 CO 0.08 -0.24 0.05 -0.22 -1.32 0.00 0.00 176.35 174.69 1pwj s LEU 85 N 1.05 3.66 0.03 -0.68 2.96 -0.91 0.11 118.68 124.90 1pwj s LEU 85 Ca -0.03 -0.09 -0.27 0.00 -0.22 0.00 0.00 54.13 53.51 1pwj s LEU 85 Cb -0.20 -2.36 0.09 0.00 0.50 0.00 0.00 46.19 44.23 1pwj s LEU 85 CO -0.06 0.16 1.23 0.72 -1.32 0.00 0.00 176.35 177.09 1pwj s PHE 86 N -1.39 0.03 -0.42 5.38 -0.71 -1.23 -0.04 117.98 119.60 1pwj s PHE 86 Ca 0.28 -0.21 0.02 0.00 -1.04 0.00 0.00 56.93 55.98 1pwj s PHE 86 Cb -0.12 0.59 0.14 0.00 -1.21 0.00 0.00 43.02 42.42 1pwj s PHE 86 CO 0.21 -0.42 0.25 0.21 -1.34 0.00 0.00 175.22 174.13 1pwj s LYS 87 N -2.11 1.11 -0.97 1.99 2.36 -1.13 -1.82 119.74 119.17 1pwj s LYS 87 Ca 0.26 -1.88 -0.19 0.00 -2.55 0.00 0.00 55.97 51.61 1pwj s LYS 87 Cb -0.00 -2.04 -0.10 0.00 -1.05 0.00 0.00 37.83 34.64 1pwj s LYS 87 CO 0.00 -1.19 2.03 0.45 1.55 0.00 0.00 175.35 178.19 1pwj n SER 88 N 3.57 3.11 0.00 1.43 2.88 -1.26 -4.35 113.62 119.00 1pwj n SER 88 Ca 0.11 -2.70 0.00 0.00 -1.33 0.00 0.00 58.87 54.96 1pwj n SER 88 Cb 0.36 -1.26 0.00 0.00 -0.75 0.00 0.00 64.21 62.56 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42