#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 -0.80 -2.16 7.83 2.88 -1.26 -4.96 113.62 115.14 1pwj n SER 2 Ca 0.00 -2.96 -0.29 0.00 -1.33 0.00 0.00 58.87 54.28 1pwj n SER 2 Cb 0.00 0.23 0.06 0.00 -0.75 0.00 0.00 64.21 63.75 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 1.30 6.34 -3.35 -3.46 9.92 -1.26 -4.99 116.55 121.06 1pwj n ASP 3 Ca 0.17 -3.77 -0.13 0.00 -0.53 0.00 0.00 54.79 50.53 1pwj n ASP 3 Cb 0.58 -0.71 -0.04 0.00 -0.64 0.00 0.00 41.12 40.32 1pwj n ASP 3 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 1pwj s ARG 4 N -3.71 1.87 -0.29 -1.24 0.52 -1.26 -5.08 118.95 109.77 1pwj s ARG 4 Ca 0.58 -1.65 0.18 0.00 -0.52 0.00 0.00 55.73 54.33 1pwj s ARG 4 Cb 0.47 0.46 0.49 0.00 0.52 0.00 0.00 34.95 36.88 1pwj s ARG 4 CO 0.01 -0.79 1.09 1.63 0.02 0.00 0.00 175.30 177.26 1pwj n LYS 5 N -0.53 2.03 -2.69 3.54 5.02 -1.26 -3.70 118.16 120.57 1pwj n LYS 5 Ca -0.00 -3.63 -0.02 0.00 -2.02 0.00 0.00 58.31 52.64 1pwj n LYS 5 Cb 0.62 -1.68 0.03 0.00 -0.02 0.00 0.00 35.03 33.97 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 -3.61 -4.52 0.07 7.82 0.00 -1.26 -4.61 121.76 115.65 1pwj s ALA 6 Ca 0.32 0.75 0.04 0.00 0.00 0.00 0.00 51.96 53.07 1pwj s ALA 6 Cb 0.37 -3.00 -0.03 0.00 0.00 0.00 0.00 23.12 20.46 1pwj s ALA 6 CO -0.02 -2.53 -0.11 0.08 0.00 0.00 0.00 175.76 173.19 1pwj s VAL 7 N 1.18 0.88 -0.25 0.00 1.01 -0.06 -5.02 120.40 118.14 1pwj s VAL 7 Ca 0.22 -1.38 -0.01 0.00 0.00 0.00 0.00 61.98 60.81 1pwj s VAL 7 Cb 0.11 -1.06 0.03 0.00 0.00 0.00 0.00 36.38 35.46 1pwj s VAL 7 CO -0.12 -0.40 -0.07 -0.63 0.00 0.00 0.00 175.10 173.88 1pwj s ILE 8 N -1.77 2.79 0.11 2.22 1.01 -1.26 0.15 121.20 124.44 1pwj s ILE 8 Ca -0.01 -1.07 -0.09 0.00 0.00 0.00 0.00 60.65 59.47 1pwj s ILE 8 Cb -0.07 -2.43 -0.19 0.00 0.01 0.00 0.00 42.46 39.79 1pwj s ILE 8 CO 0.01 0.19 1.28 0.07 0.00 0.00 0.00 174.94 176.49 1pwj h LYS 9 N 7.99 0.61 -1.52 2.79 2.10 -1.87 -3.46 116.57 123.22 1pwj h LYS 9 Ca -0.32 -0.60 0.12 0.00 -2.00 0.00 0.00 60.65 57.85 1pwj h LYS 9 Cb 1.10 0.15 -0.22 0.00 -0.90 0.00 0.00 32.23 32.37 1pwj h LYS 9 CO 0.57 1.21 -0.00 1.21 -2.00 0.00 0.00 179.45 180.43 1pwj s ASN 10 N -7.16 -0.94 -0.05 7.07 3.04 -1.24 -5.07 114.94 110.59 1pwj s ASN 10 Ca -0.08 1.21 -0.05 0.00 0.04 0.00 0.00 52.86 53.98 1pwj s ASN 10 Cb 0.08 2.04 0.01 0.00 -1.54 0.00 0.00 41.25 41.84 1pwj s ASN 10 CO 0.89 -0.18 0.14 0.00 -3.04 0.00 0.00 177.10 174.91 1pwj s ALA 11 N 2.74 -0.35 0.00 1.71 0.00 -1.26 -2.21 121.76 122.39 1pwj s ALA 11 Ca -0.03 0.39 0.00 0.00 0.00 0.00 0.00 51.96 52.33 1pwj s ALA 11 Cb -0.10 -0.23 0.00 0.00 0.00 0.00 0.00 23.12 22.79 1pwj s ALA 11 CO -0.18 -0.07 0.59 -0.25 0.00 0.00 0.00 175.76 175.85 1pwj n ASP 12 N 3.00 0.72 -3.32 0.00 8.00 -1.26 -4.93 116.55 118.76 1pwj n ASP 12 Ca -0.12 -1.31 -0.29 0.00 0.71 0.00 0.00 54.79 53.77 1pwj n ASP 12 Cb 0.59 0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.66 1pwj n ASP 12 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61 1pwj n MET 13 N -0.16 2.07 0.00 -1.24 1.56 -1.07 -4.68 117.12 113.61 1pwj n MET 13 Ca 0.00 -1.65 0.00 0.00 -0.27 0.00 0.00 57.70 55.78 1pwj n MET 13 Cb 0.34 -2.63 0.00 0.00 2.15 0.00 0.00 33.22 33.08 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 5.07 0.00 0.00 6.12 2.88 -1.26 -3.64 113.62 122.79 1pwj n SER 14 Ca 0.48 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.02 1pwj n SER 14 Cb 0.22 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.68 1pwj n SER 14 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 1pwj n GLU 15 N 0.00 0.00 0.13 -1.46 2.13 -1.26 -4.96 120.64 115.22 1pwj n GLU 15 Ca 0.00 0.00 0.19 0.00 0.66 0.00 0.00 57.16 58.01 1pwj n GLU 15 Cb 0.00 0.00 0.75 0.00 0.27 0.00 0.00 31.44 32.46 1pwj n GLU 15 CO 0.00 0.00 0.00 0.38 -0.41 0.00 0.00 177.13 177.10 1pwj h ASP 16 N 0.09 0.00 1.34 4.31 2.03 -2.01 0.87 116.42 123.06 1pwj h ASP 16 Ca 0.00 0.00 -0.12 0.00 -0.73 0.00 0.00 57.03 56.18 1pwj h ASP 16 Cb 0.00 0.00 -0.02 0.00 -0.83 0.00 0.00 39.33 38.48 1pwj h ASP 16 CO 0.00 0.00 -0.68 0.24 -1.03 0.00 0.00 179.24 177.77 1pwj h MET 17 N 0.00 0.00 -0.50 4.15 2.86 -1.93 -1.07 114.93 118.44 1pwj h MET 17 Ca 0.16 0.00 -0.07 0.00 -2.06 0.00 0.00 59.70 57.73 1pwj h MET 17 Cb 1.03 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.67 1pwj h MET 17 CO -0.00 0.47 0.04 1.96 1.06 0.00 0.00 176.91 180.44 1pwj h GLN 18 N 0.00 0.86 -0.06 1.72 4.20 0.53 0.83 115.11 123.19 1pwj h GLN 18 Ca -0.03 -0.25 -0.25 0.00 0.06 0.00 0.00 58.65 58.18 1pwj h GLN 18 Cb 1.43 -0.09 0.02 0.00 0.30 0.00 0.00 27.48 29.13 1pwj h GLN 18 CO 0.06 0.87 -0.94 0.37 -0.67 0.00 0.00 178.83 178.53 1pwj h GLN 19 N 0.72 0.73 0.16 1.46 4.15 -1.45 -2.38 115.11 118.51 1pwj h GLN 19 Ca 0.15 -0.71 -0.01 0.00 0.77 0.00 0.00 58.65 58.85 1pwj h GLN 19 Cb 0.46 0.18 0.00 0.00 0.21 0.00 0.00 27.48 28.33 1pwj h GLN 19 CO 0.02 1.29 -0.08 -0.44 -1.93 0.00 0.00 178.83 177.69 1pwj h ASP 20 N 0.45 -0.19 -0.16 -0.69 3.32 -1.07 -2.43 116.42 115.66 1pwj h ASP 20 Ca -0.10 -0.35 0.04 0.00 0.02 0.00 0.00 57.03 56.64 1pwj h ASP 20 Cb 1.58 0.05 -0.05 0.00 0.22 0.00 0.00 39.33 41.13 1pwj h ASP 20 CO 0.19 0.34 -0.13 0.00 -1.72 0.00 0.00 179.24 177.91 1pwj h ALA 21 N -0.18 -0.02 0.14 3.45 0.00 0.57 1.06 119.26 124.29 1pwj h ALA 21 Ca -0.02 0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.96 1pwj h ALA 21 Cb 0.53 0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 1pwj h ALA 21 CO 0.04 -0.57 -0.22 0.28 0.00 0.00 0.00 179.25 178.77 1pwj h VAL 22 N -0.15 0.51 0.00 0.00 2.07 -1.52 0.15 116.25 117.32 1pwj h VAL 22 Ca 0.10 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.59 1pwj h VAL 22 Cb 0.30 0.51 -0.00 0.00 -1.52 0.00 0.00 31.29 30.58 1pwj h VAL 22 CO -0.25 0.00 -0.14 0.44 0.02 0.00 0.00 177.57 177.64 1pwj h ASP 23 N -0.42 0.00 0.29 0.57 3.32 -1.16 -0.39 116.42 118.63 1pwj h ASP 23 Ca 0.02 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 56.91 1pwj h ASP 23 Cb 0.43 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.97 1pwj h ASP 23 CO -0.10 0.14 -0.65 0.00 -1.72 0.00 0.00 179.24 176.90 1pwj h ALA 25 N 1.06 0.62 0.01 0.00 0.00 -0.02 -0.62 119.26 120.30 1pwj h ALA 25 Ca -0.01 -0.60 -0.02 0.00 0.00 0.00 0.00 54.91 54.27 1pwj h ALA 25 Cb 1.20 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.88 1pwj h ALA 25 CO 0.11 0.83 -0.08 1.15 0.00 0.00 0.00 179.25 181.25 1pwj h THR 26 N 0.00 1.65 0.00 0.00 2.02 -0.83 -2.13 112.91 113.62 1pwj h THR 26 Ca -0.01 -2.03 -0.06 0.00 0.77 0.00 0.00 66.41 65.09 1pwj h THR 26 Cb 1.45 3.01 -0.01 0.00 -1.74 0.00 0.00 68.15 70.86 1pwj h THR 26 CO 0.09 0.54 -0.27 1.56 0.37 0.00 0.00 175.52 177.80 1pwj h GLN 27 N -0.77 0.00 -0.17 6.66 1.08 -0.51 -1.71 115.11 119.69 1pwj h GLN 27 Ca -0.01 0.00 -0.17 0.00 -1.45 0.00 0.00 58.65 57.02 1pwj h GLN 27 Cb 0.92 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 28.36 1pwj h GLN 27 CO 0.02 0.27 -0.55 0.00 -0.95 0.00 0.00 178.83 177.61 1pwj h ALA 28 N 1.73 0.29 -0.04 3.87 0.00 -1.14 0.26 119.26 124.23 1pwj h ALA 28 Ca -0.00 -0.52 -0.13 0.00 0.00 0.00 0.00 54.91 54.26 1pwj h ALA 28 Cb 0.69 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1pwj h ALA 28 CO 0.04 0.51 -0.57 1.98 0.00 0.00 0.00 179.25 181.20 1pwj h MET 29 N 0.35 0.11 0.07 0.00 1.85 -1.18 0.86 114.93 116.99 1pwj h MET 29 Ca -0.02 -0.07 -0.11 0.00 -0.61 0.00 0.00 59.70 58.89 1pwj h MET 29 Cb 1.18 0.01 0.01 0.00 0.43 0.00 0.00 31.60 33.23 1pwj h MET 29 CO 0.12 0.65 -0.46 0.93 -0.40 0.00 0.00 176.91 177.76 1pwj h GLU 30 N 0.08 0.19 0.00 0.39 5.08 -1.29 -3.31 114.58 115.72 1pwj h GLU 30 Ca -0.00 -0.29 -0.03 0.00 -1.00 0.00 0.00 59.36 58.04 1pwj h GLU 30 Cb 1.04 0.11 -0.00 0.00 0.50 0.00 0.00 28.75 30.39 1pwj h GLU 30 CO 0.08 1.12 -0.13 -0.22 -1.00 0.00 0.00 179.01 178.86 1pwj h LYS 31 N -0.59 0.00 -3.54 2.33 3.64 -0.50 -3.45 116.57 114.46 1pwj h LYS 31 Ca -0.08 0.00 -0.15 0.00 -1.27 0.00 0.00 60.65 59.15 1pwj h LYS 31 Cb 1.33 0.00 -0.21 0.00 -0.41 0.00 0.00 32.23 32.94 1pwj h LYS 31 CO 0.09 0.13 -0.51 0.71 -2.27 0.00 0.00 179.45 177.59 1pwj s TYR 32 N -3.31 0.05 -0.29 1.91 2.02 0.30 -5.03 117.35 113.00 1pwj s TYR 32 Ca 0.04 -0.13 0.19 0.00 -0.37 0.00 0.00 57.07 56.80 1pwj s TYR 32 Cb 0.07 -0.05 0.49 0.00 -0.40 0.00 0.00 41.96 42.06 1pwj s TYR 32 CO 0.66 -0.27 1.08 0.09 -1.57 0.00 0.00 175.55 175.53 1pwj n ASN 33 N 1.54 2.05 -0.00 2.29 4.13 -1.26 -3.41 115.26 120.60 1pwj n ASN 33 Ca -0.22 -2.48 0.11 0.00 1.68 0.00 0.00 54.58 53.67 1pwj n ASN 33 Cb 0.56 -0.48 -0.14 0.00 -1.54 0.00 0.00 39.78 38.18 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.38 0.28 0.00 0.00 177.26 177.16 1pwj n ILE 34 N -0.46 0.02 0.00 2.41 5.41 -1.26 -4.99 119.36 120.49 1pwj n ILE 34 Ca 0.13 -0.31 0.00 0.00 1.00 0.00 0.00 62.75 63.57 1pwj n ILE 34 Cb 0.82 0.36 0.00 0.00 -0.71 0.00 0.00 39.64 40.10 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 -1.98 0.00 -0.03 0.38 1.02 -1.26 -4.36 120.64 114.41 1pwj n GLU 35 Ca -0.01 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.00 1pwj n GLU 35 Cb 0.48 0.00 -0.11 0.00 -0.02 0.00 0.00 31.44 31.79 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 -0.03 -0.34 3.49 6.56 -2.01 -3.14 116.57 121.11 1pwj h LYS 36 Ca 0.00 0.00 0.10 0.00 -1.06 0.00 0.00 60.65 59.69 1pwj h LYS 36 Cb 0.00 0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 31.65 1pwj h LYS 36 CO 0.00 0.69 0.28 0.22 -2.06 0.00 0.00 179.45 178.58 1pwj h ASP 37 N -0.79 0.00 0.72 0.86 3.58 -1.99 -1.84 116.42 116.96 1pwj h ASP 37 Ca -0.00 0.00 -0.04 0.00 0.42 0.00 0.00 57.03 57.41 1pwj h ASP 37 Cb 0.72 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.78 1pwj h ASP 37 CO 0.00 0.00 -0.35 0.40 -2.88 0.00 0.00 179.24 176.42 1pwj h ILE 38 N 0.00 0.23 -0.08 2.25 1.08 -1.87 0.75 117.51 119.86 1pwj h ILE 38 Ca 0.16 -0.13 0.02 0.00 -0.39 0.00 0.00 64.86 64.53 1pwj h ILE 38 Cb 0.72 0.26 -0.00 0.00 -3.07 0.00 0.00 36.82 34.73 1pwj h ILE 38 CO -0.00 0.01 0.11 0.00 -0.69 0.00 0.00 178.15 177.58 1pwj h ALA 39 N -0.86 1.58 0.09 1.87 0.00 -1.31 -1.27 119.26 119.36 1pwj h ALA 39 Ca -0.10 -0.00 -0.23 0.00 0.00 0.00 0.00 54.91 54.58 1pwj h ALA 39 Cb 0.77 0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.59 1pwj h ALA 39 CO 0.16 -0.15 -0.95 0.00 0.00 0.00 0.00 179.25 178.31 1pwj h ALA 40 N 1.86 -0.01 0.00 0.00 0.00 -0.93 -1.99 119.26 118.18 1pwj h ALA 40 Ca 0.04 -0.69 -0.02 0.00 0.00 0.00 0.00 54.91 54.24 1pwj h ALA 40 Cb 0.26 0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1pwj h ALA 40 CO -0.00 0.51 -0.09 -0.92 0.00 0.00 0.00 179.25 178.75 1pwj h TYR 41 N -0.00 0.00 0.00 0.00 3.20 0.23 0.53 116.97 120.92 1pwj h TYR 41 Ca -0.14 0.00 -0.04 0.00 3.14 0.00 0.00 58.73 61.69 1pwj h TYR 41 Cb 1.67 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 39.93 1pwj h TYR 41 CO 0.15 0.09 -0.20 0.82 -1.64 0.00 0.00 178.16 177.37 1pwj h ILE 42 N 0.00 1.59 -0.53 1.81 2.04 -1.31 -2.09 117.51 119.02 1pwj h ILE 42 Ca -0.00 -2.27 -0.09 0.00 1.00 0.00 0.00 64.86 63.49 1pwj h ILE 42 Cb 0.54 3.09 -0.02 0.00 -0.74 0.00 0.00 36.82 39.69 1pwj h ILE 42 CO 0.01 0.54 -0.04 0.07 0.00 0.00 0.00 178.15 178.73 1pwj h LYS 43 N -1.00 0.94 -0.27 2.37 2.10 -1.27 -2.44 116.57 117.00 1pwj h LYS 43 Ca -0.06 -0.30 -0.04 0.00 -2.00 0.00 0.00 60.65 58.26 1pwj h LYS 43 Cb 1.02 -0.09 -0.01 0.00 -0.90 0.00 0.00 32.23 32.25 1pwj h LYS 43 CO -0.03 0.95 0.03 0.87 -2.00 0.00 0.00 179.45 179.27 1pwj h LYS 44 N 0.86 0.46 -0.66 0.07 6.56 -0.06 0.13 116.57 123.94 1pwj h LYS 44 Ca 0.15 -0.13 0.08 0.00 -1.06 0.00 0.00 60.65 59.69 1pwj h LYS 44 Cb 0.56 -0.05 -0.06 0.00 -0.57 0.00 0.00 32.23 32.11 1pwj h LYS 44 CO 0.03 0.59 0.33 1.49 -2.06 0.00 0.00 179.45 179.84 1pwj h GLU 45 N 0.26 0.58 -0.02 3.15 4.81 -1.23 0.29 114.58 122.42 1pwj h GLU 45 Ca 0.08 -0.03 -0.17 0.00 -0.13 0.00 0.00 59.36 59.10 1pwj h GLU 45 Cb 0.36 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 1pwj h GLU 45 CO 0.01 0.38 -0.76 0.74 -0.73 0.00 0.00 179.01 178.65 1pwj h PHE 46 N 0.59 0.27 0.00 0.92 -1.00 -1.31 -2.47 116.94 113.93 1pwj h PHE 46 Ca 0.31 -0.13 -0.10 0.00 2.81 0.00 0.00 57.97 60.86 1pwj h PHE 46 Cb 0.28 -0.04 -0.01 0.00 3.61 0.00 0.00 35.95 39.79 1pwj h PHE 46 CO -0.10 0.87 -0.48 -0.44 -1.61 0.00 0.00 178.31 176.55 1pwj h ASP 47 N 0.12 0.00 0.88 2.17 5.19 0.14 0.86 116.42 125.79 1pwj h ASP 47 Ca -0.03 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.38 1pwj h ASP 47 Cb 1.33 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.84 1pwj h ASP 47 CO 0.11 0.48 -0.68 0.11 -3.12 0.00 0.00 179.24 176.14 1pwj h LYS 48 N 0.00 0.00 0.00 3.56 1.57 -0.41 -1.46 116.57 119.83 1pwj h LYS 48 Ca -0.00 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.67 1pwj h LYS 48 Cb 1.08 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.38 1pwj h LYS 48 CO 0.06 0.00 -1.51 1.63 -0.57 0.00 0.00 179.45 179.06 1pwj n LYS 49 N -2.19 1.93 -0.01 3.15 5.02 -0.94 -4.66 118.16 120.47 1pwj n LYS 49 Ca 0.03 -0.03 0.01 0.00 -2.02 0.00 0.00 58.31 56.30 1pwj n LYS 49 Cb 0.45 -1.21 0.01 0.00 -0.02 0.00 0.00 35.03 34.27 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 -2.15 0.02 -1.44 2.13 4.01 0.30 -5.07 117.16 114.96 1pwj n TYR 50 Ca -0.10 -0.10 0.06 0.00 -0.16 0.00 0.00 57.90 57.60 1pwj n TYR 50 Cb 0.60 -0.01 -0.03 0.00 -0.31 0.00 0.00 39.34 39.59 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 0.06 -7.77 -4.25 7.72 4.13 -0.55 -4.90 115.26 109.70 1pwj n ASN 51 Ca 0.02 1.64 -0.30 0.00 1.68 0.00 0.00 54.58 57.62 1pwj n ASN 51 Cb 0.11 -4.72 0.21 0.00 -1.54 0.00 0.00 39.78 33.84 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.65 0.28 0.00 0.00 177.26 174.89 1pwj n PRO 52 N -3.13 -2.23 -4.06 3.52 -0.02 -1.25 -4.68 135.00 123.16 1pwj n PRO 52 Ca -0.03 -0.63 -0.34 0.00 -2.02 0.00 0.00 63.50 60.48 1pwj n PRO 52 Cb 0.52 -1.86 -0.15 0.00 -0.02 0.00 0.00 33.50 31.99 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 -2.27 2.43 0.13 3.45 2.01 -1.26 -4.92 115.64 115.21 1pwj s THR 53 Ca 0.60 -0.82 0.01 0.00 0.31 0.00 0.00 61.69 61.79 1pwj s THR 53 Cb -0.16 -2.05 0.01 0.00 0.01 0.00 0.00 72.50 70.31 1pwj s THR 53 CO 0.64 0.50 0.11 0.79 -0.69 0.00 0.00 174.62 175.97 1pwj n TRP 54 N 4.67 -1.49 -3.26 4.92 7.02 -1.26 -1.18 117.44 126.85 1pwj n TRP 54 Ca -0.20 -0.54 0.03 0.00 -1.02 0.00 0.00 57.50 55.77 1pwj n TRP 54 Cb 0.50 -0.11 -0.03 0.00 -2.42 0.00 0.00 31.31 29.25 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 -0.53 -0.60 -0.01 -5.99 2.46 0.50 -4.88 115.29 106.23 1pwj s HIS 55 Ca 0.08 0.85 -0.02 0.00 0.47 0.00 0.00 55.06 56.44 1pwj s HIS 55 Cb -0.01 0.29 -0.04 0.00 -0.13 0.00 0.00 32.58 32.69 1pwj s HIS 55 CO 0.05 -0.32 0.13 0.00 -2.47 0.00 0.00 174.74 172.14 1pwj s ILE 57 N -1.25 3.51 -0.47 0.00 -1.09 0.36 -4.91 121.20 117.35 1pwj s ILE 57 Ca 0.25 -0.76 0.09 0.00 -2.23 0.00 0.00 60.65 58.00 1pwj s ILE 57 Cb -0.12 -2.49 0.36 0.00 -1.58 0.00 0.00 42.46 38.62 1pwj s ILE 57 CO 0.16 0.44 0.86 0.55 -1.23 0.00 0.00 174.94 175.73 1pwj n VAL 58 N 1.75 1.50 0.00 2.92 3.14 -1.26 -1.82 118.33 124.56 1pwj n VAL 58 Ca -0.16 -4.98 0.00 0.00 -2.96 0.00 0.00 64.34 56.24 1pwj n VAL 58 Cb 0.53 -0.78 0.00 0.00 -1.06 0.00 0.00 33.84 32.53 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 -0.02 2.29 1.19 7.55 0.00 0.24 -4.88 105.19 111.56 1pwj n GLY 59 Ca 0.28 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.18 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 -0.55 1.61 5.12 -1.24 0.73 116.66 122.32 1pwj n ARG 60 Ca 0.00 0.00 -0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1pwj n ARG 60 Cb 0.00 -0.19 -0.00 0.00 -1.16 0.00 0.00 32.46 31.10 1pwj n ARG 60 CO 0.00 0.00 0.00 0.27 -1.93 0.00 0.00 177.63 175.97 1pwj n ASN 61 N -2.97 -0.04 -0.35 0.55 2.04 -1.26 -4.72 115.26 108.51 1pwj n ASN 61 Ca 0.00 -1.31 0.00 0.00 -0.44 0.00 0.00 54.58 52.83 1pwj n ASN 61 Cb 0.00 -0.03 0.00 0.00 -2.53 0.00 0.00 39.78 37.22 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 0.01 0.00 0.17 -2.53 1.16 -1.26 -3.90 117.46 111.10 1pwj n PHE 62 Ca -0.02 0.00 -0.08 0.00 -1.87 0.00 0.00 57.45 55.49 1pwj n PHE 62 Cb 0.57 -0.06 0.08 0.00 -1.61 0.00 0.00 39.48 38.46 1pwj n PHE 62 CO 0.00 0.00 0.00 0.41 -1.87 0.00 0.00 176.76 175.30 1pwj n GLY 63 N 0.16 2.84 2.50 4.97 0.00 -1.26 -4.68 105.19 109.72 1pwj n GLY 63 Ca 0.00 -0.41 -0.19 0.00 0.00 0.00 0.00 46.02 45.42 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 -0.08 4.74 -0.88 1.61 3.41 -1.25 -3.39 113.62 117.77 1pwj n SER 64 Ca 0.21 -2.28 0.00 0.00 -0.26 0.00 0.00 58.87 56.55 1pwj n SER 64 Cb 0.91 -1.06 -0.00 0.00 -0.26 0.00 0.00 64.21 63.79 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 3.82 0.00 -0.08 7.33 9.36 -1.26 -4.93 117.16 131.41 1pwj n TYR 65 Ca 0.42 -0.23 -0.11 0.00 3.32 0.00 0.00 57.90 61.31 1pwj n TYR 65 Cb 0.23 0.05 -0.07 0.00 -0.63 0.00 0.00 39.34 38.92 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 0.22 0.00 0.00 176.86 177.36 1pwj h VAL 66 N 6.37 0.63 -0.94 2.97 2.07 -1.96 -3.36 116.25 122.04 1pwj h VAL 66 Ca -0.15 -1.62 0.24 0.00 0.82 0.00 0.00 66.70 65.99 1pwj h VAL 66 Cb 1.49 1.35 -0.06 0.00 -1.52 0.00 0.00 31.29 32.55 1pwj h VAL 66 CO -0.01 0.21 0.64 0.74 0.02 0.00 0.00 177.57 179.18 1pwj h THR 67 N -1.00 0.59 -0.18 2.57 2.02 -1.91 0.81 112.91 115.80 1pwj h THR 67 Ca -0.11 -0.07 0.05 0.00 0.77 0.00 0.00 66.41 67.06 1pwj h THR 67 Cb 0.74 0.36 -0.01 0.00 -1.74 0.00 0.00 68.15 67.50 1pwj h THR 67 CO -0.06 0.04 0.31 0.45 0.37 0.00 0.00 175.52 176.63 1pwj h HIS 68 N 0.21 0.00 0.00 3.16 -0.00 -1.94 -3.19 115.15 113.39 1pwj h HIS 68 Ca 0.48 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.85 1pwj h HIS 68 Cb 1.51 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.92 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 -3.42 0.00 0.00 2.45 4.71 0.28 -5.09 120.64 119.58 1pwj n GLU 69 Ca 0.02 0.06 0.00 0.00 -0.01 0.00 0.00 57.16 57.23 1pwj n GLU 69 Cb 0.42 -0.34 0.00 0.00 -1.01 0.00 0.00 31.44 30.51 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 -1.61 0.00 -2.29 2.62 5.66 -1.04 -4.86 114.28 112.76 1pwj n THR 70 Ca 0.00 0.00 -0.03 0.00 -3.05 0.00 0.00 64.05 60.97 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 2.29 -3.05 0.00 0.00 175.07 174.31 1pwj n LYS 71 N 0.00 0.33 -3.28 1.09 0.00 -1.26 -4.34 118.16 110.70 1pwj n LYS 71 Ca 0.00 -1.48 -0.36 0.00 -0.00 0.00 0.00 58.31 56.47 1pwj n LYS 71 Cb 0.00 0.20 -0.04 0.00 -0.00 0.00 0.00 35.03 35.19 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 -0.14 3.20 -3.36 5.58 8.25 -1.26 -4.97 115.22 122.53 1pwj n HIS 72 Ca -0.15 -3.47 -0.05 0.00 -0.26 0.00 0.00 57.72 53.79 1pwj n HIS 72 Cb 0.85 -0.99 0.01 0.00 1.12 0.00 0.00 29.99 30.98 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 1.36 -1.91 0.00 4.41 -1.74 -1.26 -1.46 117.46 116.86 1pwj n PHE 73 Ca 0.27 -0.50 0.00 0.00 -0.56 0.00 0.00 57.45 56.66 1pwj n PHE 73 Cb 0.37 -0.11 0.00 0.00 1.52 0.00 0.00 39.48 41.26 1pwj n PHE 73 CO 0.00 0.00 0.00 1.51 -0.56 0.00 0.00 176.76 177.71 1pwj n ILE 74 N -0.98 0.00 -4.49 1.97 3.06 0.36 -2.59 119.36 116.69 1pwj n ILE 74 Ca 0.01 0.00 -0.25 0.00 -2.50 0.00 0.00 62.75 60.01 1pwj n ILE 74 Cb 0.14 0.00 -0.10 0.00 0.54 0.00 0.00 39.64 40.22 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 2.41 0.16 9.51 1.13 -0.94 0.18 117.35 129.80 1pwj s TYR 75 Ca 0.00 -0.44 -0.17 0.00 -1.41 0.00 0.00 57.07 55.04 1pwj s TYR 75 Cb 0.00 -1.30 0.03 0.00 -1.10 0.00 0.00 41.96 39.59 1pwj s TYR 75 CO 0.00 0.60 0.48 -0.59 -2.51 0.00 0.00 175.55 173.53 1pwj s PHE 76 N -2.57 -0.17 -0.08 -3.49 -0.12 0.81 -3.68 117.98 108.68 1pwj s PHE 76 Ca 0.32 -0.15 0.05 0.00 -0.05 0.00 0.00 56.93 57.11 1pwj s PHE 76 Cb 0.00 0.34 -0.01 0.00 -0.63 0.00 0.00 43.02 42.73 1pwj s PHE 76 CO 0.17 -0.82 -0.23 -0.47 -0.05 0.00 0.00 175.22 173.81 1pwj s TYR 77 N -3.84 2.52 -0.00 3.49 5.04 0.39 -1.10 117.35 123.85 1pwj s TYR 77 Ca 0.06 -0.80 -0.01 0.00 -2.44 0.00 0.00 57.07 53.89 1pwj s TYR 77 Cb 0.00 -1.65 -0.00 0.00 0.35 0.00 0.00 41.96 40.66 1pwj s TYR 77 CO -0.07 -0.26 0.01 -0.48 -1.34 0.00 0.00 175.55 173.41 1pwj s LEU 78 N 0.01 1.96 0.00 6.97 0.05 -0.91 -0.88 118.68 125.87 1pwj s LEU 78 Ca -0.08 -0.02 0.00 0.00 0.05 0.00 0.00 54.13 54.08 1pwj s LEU 78 Cb -0.15 0.07 0.00 0.00 -2.05 0.00 0.00 46.19 44.06 1pwj s LEU 78 CO 0.05 -0.04 0.00 0.61 -0.55 0.00 0.00 176.35 176.43 1pwj n GLY 79 N 2.92 0.44 1.43 -3.48 0.00 -1.24 -0.51 105.19 104.75 1pwj n GLY 79 Ca -0.13 0.65 0.03 0.00 0.00 0.00 0.00 46.02 46.57 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 0.00 -3.80 1.61 0.00 -1.26 -5.03 117.38 108.90 1pwj n GLN 80 Ca 0.00 -1.90 -0.14 0.00 0.00 0.00 0.00 57.00 54.96 1pwj n GLN 80 Cb 0.00 0.01 -0.15 0.00 0.00 0.00 0.00 30.24 30.10 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 0.00 -0.04 -0.21 -0.39 1.01 0.33 -5.08 120.40 116.03 1pwj s VAL 81 Ca 0.31 0.14 -0.10 0.00 0.00 0.00 0.00 61.98 62.33 1pwj s VAL 81 Cb 0.35 -0.09 -0.05 0.00 0.00 0.00 0.00 36.38 36.59 1pwj s VAL 81 CO -0.15 0.06 0.14 0.00 0.00 0.00 0.00 175.10 175.14 1pwj s ALA 82 N 0.75 3.67 -0.06 5.51 0.00 0.22 -2.15 121.76 129.71 1pwj s ALA 82 Ca -0.06 -0.75 0.04 0.00 0.00 0.00 0.00 51.96 51.19 1pwj s ALA 82 Cb -0.09 -2.21 -0.02 0.00 0.00 0.00 0.00 23.12 20.80 1pwj s ALA 82 CO -0.02 0.06 -0.17 0.42 0.00 0.00 0.00 175.76 176.05 1pwj s ILE 83 N 0.55 2.82 -0.14 0.00 1.01 -0.26 -0.59 121.20 124.60 1pwj s ILE 83 Ca 0.08 -0.80 -0.01 0.00 0.00 0.00 0.00 60.65 59.92 1pwj s ILE 83 Cb -0.12 -2.10 0.04 0.00 0.01 0.00 0.00 42.46 40.29 1pwj s ILE 83 CO -0.00 0.58 -0.05 -0.22 0.00 0.00 0.00 174.94 175.25 1pwj s LEU 84 N -0.52 1.34 -0.00 2.97 0.20 -0.76 -0.13 118.68 121.77 1pwj s LEU 84 Ca 0.07 -0.49 0.02 0.00 0.69 0.00 0.00 54.13 54.42 1pwj s LEU 84 Cb -0.11 -0.82 -0.03 0.00 -0.43 0.00 0.00 46.19 44.79 1pwj s LEU 84 CO 0.01 -0.17 -0.04 -0.22 -0.29 0.00 0.00 176.35 175.64 1pwj s LEU 85 N 1.71 3.30 0.27 -0.68 2.96 0.13 0.14 118.68 126.50 1pwj s LEU 85 Ca 0.03 -0.09 -0.19 0.00 -0.22 0.00 0.00 54.13 53.66 1pwj s LEU 85 Cb -0.14 -1.88 0.07 0.00 0.50 0.00 0.00 46.19 44.74 1pwj s LEU 85 CO -0.08 0.29 0.95 0.72 -1.32 0.00 0.00 176.35 176.91 1pwj s PHE 86 N -1.02 0.11 0.14 5.38 -0.71 -0.87 0.14 117.98 121.15 1pwj s PHE 86 Ca 0.18 -0.64 -0.18 0.00 -1.04 0.00 0.00 56.93 55.25 1pwj s PHE 86 Cb -0.11 0.77 0.06 0.00 -1.21 0.00 0.00 43.02 42.53 1pwj s PHE 86 CO 0.08 -1.20 0.84 0.36 -1.34 0.00 0.00 175.22 173.96 1pwj n LYS 87 N -0.65 0.51 -3.52 1.99 -0.00 -0.54 -0.37 118.16 115.58 1pwj n LYS 87 Ca -0.05 -1.18 -0.35 0.00 -0.00 0.00 0.00 58.31 56.74 1pwj n LYS 87 Cb 0.60 1.60 -0.06 0.00 -0.00 0.00 0.00 35.03 37.17 1pwj n LYS 87 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1pwj n SER 88 N -1.15 4.37 0.00 -5.58 3.41 -0.33 -4.03 113.62 110.31 1pwj n SER 88 Ca -0.02 -3.24 0.15 0.00 -0.26 0.00 0.00 58.87 55.51 1pwj n SER 88 Cb 0.47 -0.99 0.91 0.00 -0.26 0.00 0.00 64.21 64.34 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49