#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 -0.13 -0.47 7.83 0.01 -1.26 -5.11 113.70 114.57 1pwj s SER 2 Ca 0.00 -0.20 0.04 0.00 1.31 0.00 0.00 55.95 57.09 1pwj s SER 2 Cb 0.00 0.37 0.22 0.00 0.21 0.00 0.00 66.02 66.82 1pwj s SER 2 CO 0.00 -0.63 0.89 -0.90 0.41 0.00 0.00 173.24 173.00 1pwj n ASP 3 N 0.51 -2.78 -0.00 2.44 5.75 -1.26 -5.02 116.55 116.18 1pwj n ASP 3 Ca -0.18 -2.67 -0.18 0.00 -0.01 0.00 0.00 54.79 51.75 1pwj n ASP 3 Cb 0.60 1.54 -0.14 0.00 -1.03 0.00 0.00 41.12 42.09 1pwj n ASP 3 CO 0.00 0.00 0.00 0.03 -0.11 0.00 0.00 177.20 177.12 1pwj h ARG 4 N 4.36 0.17 -5.30 0.11 3.08 -1.99 -3.50 114.38 111.31 1pwj h ARG 4 Ca -0.05 -0.30 -0.01 0.00 0.07 0.00 0.00 59.98 59.69 1pwj h ARG 4 Cb 1.10 0.11 0.00 0.00 0.08 0.00 0.00 29.97 31.26 1pwj h ARG 4 CO 0.08 1.14 -0.54 1.63 -1.07 0.00 0.00 179.97 181.22 1pwj n LYS 5 N -4.30 -2.42 -1.64 0.04 5.02 -1.26 -4.79 118.16 108.80 1pwj n LYS 5 Ca -0.14 2.14 0.00 0.00 -2.02 0.00 0.00 58.31 58.29 1pwj n LYS 5 Cb 0.70 -5.60 0.00 0.00 -0.02 0.00 0.00 35.03 30.11 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 -0.26 -2.17 -3.39 7.82 0.00 -1.23 -5.01 120.51 116.27 1pwj n ALA 6 Ca 0.11 0.41 -0.22 0.00 0.00 0.00 0.00 53.44 53.74 1pwj n ALA 6 Cb 0.45 -1.33 -0.09 0.00 0.00 0.00 0.00 19.45 18.48 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 -1.68 -0.10 0.19 0.00 1.01 0.73 -4.92 120.40 115.64 1pwj s VAL 7 Ca 0.00 -1.46 -0.32 0.00 0.00 0.00 0.00 61.98 60.20 1pwj s VAL 7 Cb 0.00 -0.88 -0.12 0.00 0.00 0.00 0.00 36.38 35.38 1pwj s VAL 7 CO 0.00 -0.80 1.73 -0.38 0.00 0.00 0.00 175.10 175.65 1pwj n ILE 8 N 3.96 0.06 -0.02 2.22 5.41 -1.26 -2.10 119.36 127.64 1pwj n ILE 8 Ca 0.14 -0.01 0.02 0.00 1.00 0.00 0.00 62.75 63.89 1pwj n ILE 8 Cb 0.42 -1.97 -0.07 0.00 -0.71 0.00 0.00 39.64 37.32 1pwj n ILE 8 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1pwj n LYS 9 N 4.22 1.01 -2.91 0.38 4.76 -1.26 -4.92 118.16 119.44 1pwj n LYS 9 Ca 0.16 -0.06 -0.01 0.00 -2.87 0.00 0.00 58.31 55.54 1pwj n LYS 9 Cb 0.35 -1.21 0.01 0.00 -1.84 0.00 0.00 35.03 32.33 1pwj n LYS 9 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 1pwj s ASN 10 N -3.31 -1.09 -0.58 4.39 3.04 -1.26 -5.08 114.94 111.04 1pwj s ASN 10 Ca -0.03 -0.87 -0.08 0.00 0.04 0.00 0.00 52.86 51.91 1pwj s ASN 10 Cb 0.05 1.41 0.15 0.00 -1.54 0.00 0.00 41.25 41.31 1pwj s ASN 10 CO 0.35 -0.09 0.45 0.00 -3.04 0.00 0.00 177.10 174.78 1pwj s ALA 11 N 1.46 3.57 -0.91 1.71 0.00 -1.26 -2.27 121.76 124.06 1pwj s ALA 11 Ca 0.21 -2.87 0.23 0.00 0.00 0.00 0.00 51.96 49.53 1pwj s ALA 11 Cb 0.01 -2.92 0.94 0.00 0.00 0.00 0.00 23.12 21.16 1pwj s ALA 11 CO -0.09 -2.03 1.73 -3.47 0.00 0.00 0.00 175.76 171.91 1pwj n ASP 12 N 4.37 0.18 -4.85 0.00 2.03 -1.24 -4.82 116.55 112.23 1pwj n ASP 12 Ca 0.00 0.53 -0.31 0.00 0.52 0.00 0.00 54.79 55.53 1pwj n ASP 12 Cb 0.41 -0.57 0.01 0.00 -0.72 0.00 0.00 41.12 40.25 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 -3.05 3.47 0.00 -0.67 1.75 -0.30 -4.81 119.30 115.70 1pwj s MET 13 Ca 0.10 0.87 0.00 0.00 -1.25 0.00 0.00 55.69 55.41 1pwj s MET 13 Cb 0.14 -2.06 0.00 0.00 2.84 0.00 0.00 34.83 35.75 1pwj s MET 13 CO 0.43 -0.67 0.59 0.43 -0.65 0.00 0.00 175.02 175.15 1pwj n SER 14 N -2.61 0.00 0.00 1.11 7.64 -1.26 -4.89 113.62 113.61 1pwj n SER 14 Ca 0.07 0.59 0.00 0.00 1.01 0.00 0.00 58.87 60.53 1pwj n SER 14 Cb 0.54 -0.09 0.00 0.00 -1.01 0.00 0.00 64.21 63.65 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 -1.30 0.00 -0.05 1.43 2.13 -1.26 -4.96 120.64 116.63 1pwj n GLU 15 Ca 0.00 0.00 0.16 0.00 0.66 0.00 0.00 57.16 57.98 1pwj n GLU 15 Cb 0.00 0.00 0.58 0.00 0.27 0.00 0.00 31.44 32.29 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 0.21 1.31 4.31 3.32 -1.99 0.26 116.42 123.83 1pwj h ASP 16 Ca 0.00 0.01 -0.09 0.00 0.02 0.00 0.00 57.03 56.97 1pwj h ASP 16 Cb 0.00 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.50 1pwj h ASP 16 CO 0.00 0.12 -0.42 0.24 -1.72 0.00 0.00 179.24 177.46 1pwj h MET 17 N 0.23 0.00 -0.27 3.56 2.86 -1.92 0.69 114.93 120.08 1pwj h MET 17 Ca 0.27 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.87 1pwj h MET 17 Cb 0.77 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.42 1pwj h MET 17 CO -0.05 0.42 -0.02 1.96 1.06 0.00 0.00 176.91 180.27 1pwj h GLN 18 N 0.00 0.49 0.05 1.72 7.50 -0.87 0.69 115.11 124.68 1pwj h GLN 18 Ca -0.00 -0.17 -0.25 0.00 0.50 0.00 0.00 58.65 58.73 1pwj h GLN 18 Cb 1.18 -0.04 -0.02 0.00 0.05 0.00 0.00 27.48 28.65 1pwj h GLN 18 CO 0.05 0.67 -1.25 0.37 -1.50 0.00 0.00 178.83 177.17 1pwj h GLN 19 N 0.26 0.10 -0.01 1.46 4.15 -1.37 -2.40 115.11 117.30 1pwj h GLN 19 Ca 0.07 -0.18 -0.06 0.00 0.77 0.00 0.00 58.65 59.25 1pwj h GLN 19 Cb 0.46 0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.22 1pwj h GLN 19 CO 0.02 1.00 -0.24 0.22 -1.93 0.00 0.00 178.83 177.89 1pwj h ASP 20 N 0.03 0.23 -0.05 -0.69 1.82 0.44 -2.05 116.42 116.14 1pwj h ASP 20 Ca -0.12 -0.75 -0.01 0.00 -0.39 0.00 0.00 57.03 55.76 1pwj h ASP 20 Cb 1.89 -0.07 -0.00 0.00 0.68 0.00 0.00 39.33 41.83 1pwj h ASP 20 CO 0.14 0.95 -0.00 0.00 -1.61 0.00 0.00 179.24 178.72 1pwj h ALA 21 N 0.28 0.07 -0.83 -0.78 0.00 0.26 0.84 119.26 119.09 1pwj h ALA 21 Ca -0.03 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1pwj h ALA 21 Cb 0.98 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.71 1pwj h ALA 21 CO 0.05 -0.25 0.54 0.28 0.00 0.00 0.00 179.25 179.87 1pwj h VAL 22 N -0.21 1.22 0.01 0.00 2.07 -1.53 0.64 116.25 118.45 1pwj h VAL 22 Ca 0.01 -0.42 -0.20 0.00 0.82 0.00 0.00 66.70 66.92 1pwj h VAL 22 Cb 0.35 0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.10 1pwj h VAL 22 CO 0.00 0.22 -0.91 -0.78 0.02 0.00 0.00 177.57 176.12 1pwj h ASP 23 N 1.14 0.15 0.62 0.57 3.58 -1.31 0.69 116.42 121.86 1pwj h ASP 23 Ca 0.30 -0.13 -0.12 0.00 0.42 0.00 0.00 57.03 57.50 1pwj h ASP 23 Cb -0.11 -0.05 -0.02 0.00 1.72 0.00 0.00 39.33 40.88 1pwj h ASP 23 CO -0.06 0.98 -0.59 0.00 -2.88 0.00 0.00 179.24 176.68 1pwj h ALA 25 N 1.41 0.58 0.08 0.00 0.00 0.39 -0.74 119.26 120.97 1pwj h ALA 25 Ca -0.01 -0.71 -0.14 0.00 0.00 0.00 0.00 54.91 54.06 1pwj h ALA 25 Cb 1.06 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.85 1pwj h ALA 25 CO 0.08 0.91 -0.58 1.15 0.00 0.00 0.00 179.25 180.81 1pwj h THR 26 N 0.00 1.55 0.00 0.00 2.02 -0.52 -2.49 112.91 113.48 1pwj h THR 26 Ca -0.05 -2.37 -0.11 0.00 0.77 0.00 0.00 66.41 64.65 1pwj h THR 26 Cb 1.57 3.10 -0.02 0.00 -1.74 0.00 0.00 68.15 71.06 1pwj h THR 26 CO 0.08 0.66 -0.52 -0.61 0.37 0.00 0.00 175.52 175.51 1pwj h GLN 27 N -0.45 0.00 0.39 6.66 5.75 -0.48 -0.13 115.11 126.84 1pwj h GLN 27 Ca -0.10 0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.39 1pwj h GLN 27 Cb 1.41 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.97 1pwj h GLN 27 CO 0.11 0.52 -0.19 0.00 -2.65 0.00 0.00 178.83 176.62 1pwj h ALA 28 N 1.48 -0.53 0.00 3.38 0.00 -1.19 0.41 119.26 122.82 1pwj h ALA 28 Ca -0.01 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.72 1pwj h ALA 28 Cb 1.01 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 1pwj h ALA 28 CO 0.07 -0.61 -0.01 0.52 0.00 0.00 0.00 179.25 179.22 1pwj h MET 29 N -0.90 0.00 0.12 0.00 2.86 -1.47 0.73 114.93 116.27 1pwj h MET 29 Ca -0.05 0.00 -0.18 0.00 -2.06 0.00 0.00 59.70 57.40 1pwj h MET 29 Cb 0.55 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.22 1pwj h MET 29 CO 0.09 0.01 -0.84 1.49 1.06 0.00 0.00 176.91 178.71 1pwj h GLU 30 N 0.00 0.26 0.00 1.72 4.81 -0.90 -3.35 114.58 117.11 1pwj h GLU 30 Ca -0.00 -0.44 -0.15 0.00 -0.13 0.00 0.00 59.36 58.64 1pwj h GLU 30 Cb 0.51 0.16 -0.02 0.00 0.63 0.00 0.00 28.75 30.03 1pwj h GLU 30 CO 0.00 1.21 -0.94 -0.22 -0.73 0.00 0.00 179.01 178.33 1pwj h LYS 31 N -0.43 0.00 -4.72 1.92 3.64 -0.06 -3.47 116.57 113.44 1pwj h LYS 31 Ca -0.16 0.00 -0.29 0.00 -1.27 0.00 0.00 60.65 58.93 1pwj h LYS 31 Cb 1.60 0.00 -0.15 0.00 -0.41 0.00 0.00 32.23 33.27 1pwj h LYS 31 CO 0.12 0.51 -0.62 0.71 -2.27 0.00 0.00 179.45 177.90 1pwj s TYR 32 N -2.89 1.32 -0.41 1.91 2.02 0.25 -5.06 117.35 114.50 1pwj s TYR 32 Ca 0.01 -1.30 0.10 0.00 -0.37 0.00 0.00 57.07 55.51 1pwj s TYR 32 Cb 0.08 -0.70 0.37 0.00 -0.40 0.00 0.00 41.96 41.31 1pwj s TYR 32 CO 0.78 -0.51 1.13 -1.71 -1.57 0.00 0.00 175.55 173.67 1pwj n ASN 33 N -0.36 -1.22 -0.00 2.29 2.85 -1.26 -3.61 115.26 113.95 1pwj n ASN 33 Ca 0.01 -3.00 0.06 0.00 -0.11 0.00 0.00 54.58 51.54 1pwj n ASN 33 Cb 0.66 0.90 -0.07 0.00 1.24 0.00 0.00 39.78 42.51 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.38 -2.11 0.00 0.00 177.26 174.77 1pwj n ILE 34 N -0.07 0.00 0.00 -1.44 5.41 -1.26 -5.00 119.36 117.00 1pwj n ILE 34 Ca 0.06 -0.21 0.00 0.00 1.00 0.00 0.00 62.75 63.59 1pwj n ILE 34 Cb 0.77 0.91 0.00 0.00 -0.71 0.00 0.00 39.64 40.61 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 -1.37 0.00 -0.04 0.38 4.71 -1.26 -4.23 120.64 118.82 1pwj n GLU 35 Ca 0.02 0.00 -0.13 0.00 -0.01 0.00 0.00 57.16 57.03 1pwj n GLU 35 Cb 0.21 0.00 -0.11 0.00 -1.01 0.00 0.00 31.44 30.53 1pwj n GLU 35 CO 0.00 0.00 0.00 -0.22 0.09 0.00 0.00 177.13 177.00 1pwj h LYS 36 N 0.00 -0.01 -0.26 3.49 3.64 -1.98 -3.21 116.57 118.24 1pwj h LYS 36 Ca 0.00 0.00 0.07 0.00 -1.27 0.00 0.00 60.65 59.46 1pwj h LYS 36 Cb 0.00 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.81 1pwj h LYS 36 CO 0.00 0.76 0.20 0.22 -2.27 0.00 0.00 179.45 178.36 1pwj h ASP 37 N -0.79 0.00 -0.02 4.20 1.82 -1.99 -1.63 116.42 118.01 1pwj h ASP 37 Ca -0.00 0.00 -0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1pwj h ASP 37 Cb 0.77 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 40.78 1pwj h ASP 37 CO 0.00 0.00 0.01 0.40 -1.61 0.00 0.00 179.24 178.04 1pwj h ILE 38 N 0.00 1.04 -0.01 2.25 1.08 -1.87 -1.73 117.51 118.28 1pwj h ILE 38 Ca 0.12 -0.12 0.00 0.00 -0.39 0.00 0.00 64.86 64.48 1pwj h ILE 38 Cb 0.52 1.08 -0.00 0.00 -3.07 0.00 0.00 36.82 35.35 1pwj h ILE 38 CO -0.00 0.03 0.01 0.00 -0.69 0.00 0.00 178.15 177.50 1pwj h ALA 39 N 0.96 1.38 0.00 1.87 0.00 -1.30 -1.76 119.26 120.41 1pwj h ALA 39 Ca 0.01 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.78 1pwj h ALA 39 Cb 0.04 0.00 0.01 0.00 0.00 0.00 0.00 17.79 17.84 1pwj h ALA 39 CO -0.00 -0.02 -0.52 0.00 0.00 0.00 0.00 179.25 178.71 1pwj h ALA 40 N 1.98 0.06 0.00 0.00 0.00 -1.19 -0.05 119.26 120.06 1pwj h ALA 40 Ca 0.00 -0.55 -0.05 0.00 0.00 0.00 0.00 54.91 54.32 1pwj h ALA 40 Cb 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1pwj h ALA 40 CO -0.00 0.29 -0.22 -0.92 0.00 0.00 0.00 179.25 178.39 1pwj h TYR 41 N -0.21 0.00 0.01 0.00 3.20 -0.73 0.75 116.97 119.98 1pwj h TYR 41 Ca -0.07 0.00 -0.04 0.00 3.14 0.00 0.00 58.73 61.77 1pwj h TYR 41 Cb 1.25 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.52 1pwj h TYR 41 CO 0.16 0.22 -0.20 0.82 -1.64 0.00 0.00 178.16 177.53 1pwj h ILE 42 N 0.00 1.69 -0.07 1.81 2.04 -1.35 -2.11 117.51 119.52 1pwj h ILE 42 Ca -0.00 -2.35 -0.09 0.00 1.00 0.00 0.00 64.86 63.41 1pwj h ILE 42 Cb 0.56 3.27 -0.01 0.00 -0.74 0.00 0.00 36.82 39.90 1pwj h ILE 42 CO 0.03 0.59 -0.39 0.07 0.00 0.00 0.00 178.15 178.45 1pwj h LYS 43 N -0.94 0.15 -0.17 2.37 5.09 -0.88 -1.67 116.57 120.52 1pwj h LYS 43 Ca -0.05 -0.06 -0.16 0.00 0.09 0.00 0.00 60.65 60.47 1pwj h LYS 43 Cb 1.09 -0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.42 1pwj h LYS 43 CO -0.00 0.52 -0.52 0.87 -2.09 0.00 0.00 179.45 178.22 1pwj h LYS 44 N 0.13 0.65 0.00 0.07 1.79 0.42 0.26 116.57 119.88 1pwj h LYS 44 Ca 0.01 -0.47 -0.09 0.00 -2.18 0.00 0.00 60.65 57.92 1pwj h LYS 44 Cb 0.75 0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 31.47 1pwj h LYS 44 CO 0.06 1.09 -0.41 0.93 -1.08 0.00 0.00 179.45 180.04 1pwj h GLU 45 N 0.32 0.00 0.13 3.15 4.39 -1.25 0.66 114.58 121.97 1pwj h GLU 45 Ca -0.02 0.00 -0.35 0.00 0.34 0.00 0.00 59.36 59.33 1pwj h GLU 45 Cb 1.15 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.78 1pwj h GLU 45 CO 0.11 0.41 -1.90 0.74 -1.16 0.00 0.00 179.01 177.21 1pwj h PHE 46 N 0.00 0.49 0.00 4.33 0.04 -1.29 -3.15 116.94 117.36 1pwj h PHE 46 Ca -0.00 -0.36 -0.10 0.00 2.80 0.00 0.00 57.97 60.31 1pwj h PHE 46 Cb 0.83 -0.02 -0.01 0.00 2.20 0.00 0.00 35.95 38.95 1pwj h PHE 46 CO 0.00 1.68 -0.48 -0.44 -0.60 0.00 0.00 178.31 178.47 1pwj h ASP 47 N 0.07 0.00 0.77 2.17 5.19 -0.49 0.17 116.42 124.30 1pwj h ASP 47 Ca -0.39 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.02 1pwj h ASP 47 Cb 2.05 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.56 1pwj h ASP 47 CO 0.11 0.48 -0.43 1.17 -3.12 0.00 0.00 179.24 177.45 1pwj n LYS 48 N -3.31 0.12 -0.05 3.56 4.81 0.22 -2.59 118.16 120.91 1pwj n LYS 48 Ca 0.01 0.04 -0.11 0.00 -0.87 0.00 0.00 58.31 57.39 1pwj n LYS 48 Cb 0.67 -1.58 -0.04 0.00 0.02 0.00 0.00 35.03 34.10 1pwj n LYS 48 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1pwj n LYS 49 N -1.76 0.28 -0.54 1.64 3.00 -1.18 -4.67 118.16 114.93 1pwj n LYS 49 Ca 0.05 0.12 0.07 0.00 -0.00 0.00 0.00 58.31 58.54 1pwj n LYS 49 Cb 0.38 -0.97 0.29 0.00 0.00 0.00 0.00 35.03 34.72 1pwj n LYS 49 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 1pwj n TYR 50 N -3.74 1.29 -1.54 5.64 4.01 0.58 -5.04 117.16 118.36 1pwj n TYR 50 Ca -0.20 -0.49 0.00 0.00 -0.16 0.00 0.00 57.90 57.06 1pwj n TYR 50 Cb 0.53 -0.27 0.00 0.00 -0.31 0.00 0.00 39.34 39.29 1pwj n TYR 50 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1pwj n ASN 51 N 0.70 -8.35 -4.10 7.72 5.15 -1.07 -4.92 115.26 110.39 1pwj n ASN 51 Ca 0.20 1.20 -0.29 0.00 -0.60 0.00 0.00 54.58 55.09 1pwj n ASN 51 Cb 0.80 -4.55 0.22 0.00 -0.53 0.00 0.00 39.78 35.72 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.65 1.40 0.00 0.00 177.26 176.01 1pwj n PRO 52 N -0.72 -2.55 -4.69 1.20 -0.02 -1.07 -4.68 135.00 122.47 1pwj n PRO 52 Ca 0.00 -0.73 -0.32 0.00 -2.02 0.00 0.00 63.50 60.43 1pwj n PRO 52 Cb 0.00 -1.85 -0.17 0.00 -0.02 0.00 0.00 33.50 31.46 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 -2.24 1.96 0.47 3.45 2.01 -1.26 -5.02 115.64 115.00 1pwj s THR 53 Ca 0.59 -0.92 0.05 0.00 0.31 0.00 0.00 61.69 61.73 1pwj s THR 53 Cb -0.16 -1.73 -0.02 0.00 0.01 0.00 0.00 72.50 70.60 1pwj s THR 53 CO 0.61 0.53 0.21 0.26 -0.69 0.00 0.00 174.62 175.53 1pwj s TRP 54 N 0.80 2.15 -0.37 4.92 0.52 -1.26 -2.49 118.94 123.20 1pwj s TRP 54 Ca -0.08 -0.74 0.06 0.00 0.02 0.00 0.00 56.10 55.36 1pwj s TRP 54 Cb -0.16 -1.87 0.18 0.00 -1.15 0.00 0.00 33.47 30.47 1pwj s TRP 54 CO -0.01 0.00 0.57 -1.01 0.02 0.00 0.00 176.95 176.52 1pwj s HIS 55 N -2.71 -1.48 0.19 -1.98 3.76 -1.16 -4.96 115.29 106.95 1pwj s HIS 55 Ca 0.31 0.24 -0.30 0.00 -0.15 0.00 0.00 55.06 55.16 1pwj s HIS 55 Cb 0.02 0.17 -0.08 0.00 1.11 0.00 0.00 32.58 33.80 1pwj s HIS 55 CO 0.18 -1.12 0.97 0.00 -0.85 0.00 0.00 174.74 173.92 1pwj s ILE 57 N -0.67 3.36 -0.63 0.00 -1.09 0.51 -4.88 121.20 117.79 1pwj s ILE 57 Ca 0.44 -1.00 0.06 0.00 -2.23 0.00 0.00 60.65 57.91 1pwj s ILE 57 Cb -0.26 -2.48 0.21 0.00 -1.58 0.00 0.00 42.46 38.35 1pwj s ILE 57 CO 0.32 0.31 0.59 0.55 -1.23 0.00 0.00 174.94 175.48 1pwj n VAL 58 N 1.34 1.47 0.00 2.92 3.14 -1.26 -1.92 118.33 124.02 1pwj n VAL 58 Ca -0.15 -4.81 0.00 0.00 -2.96 0.00 0.00 64.34 56.42 1pwj n VAL 58 Cb 0.52 -2.08 0.00 0.00 -1.06 0.00 0.00 33.84 31.22 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 1.53 -2.26 0.00 7.55 0.00 -0.75 -4.94 105.19 106.32 1pwj n GLY 59 Ca 0.25 0.80 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 -0.06 0.00 -0.14 1.61 5.12 -1.16 0.76 116.66 122.79 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 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 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 -0.58 0.00 0.17 0.55 2.04 -1.26 -4.72 115.26 111.45 1pwj n ASN 61 Ca 0.00 -1.12 0.11 0.00 -0.44 0.00 0.00 54.58 53.13 1pwj n ASN 61 Cb 0.00 -0.02 0.60 0.00 -2.53 0.00 0.00 39.78 37.82 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 0.74 -2.09 -2.53 -1.74 -1.26 -2.25 117.46 108.34 1pwj n PHE 62 Ca 0.00 0.39 -0.27 0.00 -0.56 0.00 0.00 57.45 57.01 1pwj n PHE 62 Cb 0.52 -1.12 0.02 0.00 1.52 0.00 0.00 39.48 40.42 1pwj n PHE 62 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1pwj n GLY 63 N -1.29 6.20 2.73 4.97 0.00 -1.26 -4.87 105.19 111.66 1pwj n GLY 63 Ca -0.01 -2.66 -0.42 0.00 0.00 0.00 0.00 46.02 42.93 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 -0.65 7.02 -2.26 1.61 3.41 -0.95 -4.70 113.62 117.09 1pwj n SER 64 Ca 0.45 -3.46 -0.26 0.00 -0.26 0.00 0.00 58.87 55.35 1pwj n SER 64 Cb 0.81 -1.26 0.01 0.00 -0.26 0.00 0.00 64.21 63.51 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 1.03 3.09 0.00 7.33 0.18 -1.26 -4.68 117.16 122.86 1pwj n TYR 65 Ca 0.43 -2.68 0.00 0.00 1.88 0.00 0.00 57.90 57.53 1pwj n TYR 65 Cb 0.29 -0.21 0.00 0.00 -0.38 0.00 0.00 39.34 39.04 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -2.08 0.00 0.00 176.86 175.06 1pwj n VAL 66 N -0.59 0.00 -0.09 -3.48 0.31 -1.26 -4.78 118.33 108.44 1pwj n VAL 66 Ca 0.41 0.00 0.26 0.00 -0.01 0.00 0.00 64.34 65.01 1pwj n VAL 66 Cb 0.81 -0.27 0.70 0.00 -0.91 0.00 0.00 33.84 34.17 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 0.35 -0.04 2.52 2.02 -1.90 0.92 112.91 116.78 1pwj h THR 67 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.18 1pwj h THR 67 Cb 0.46 0.48 0.00 0.00 -1.74 0.00 0.00 68.15 67.35 1pwj h THR 67 CO 0.00 0.00 0.00 1.57 0.37 0.00 0.00 175.52 177.46 1pwj n HIS 68 N -3.83 0.06 -0.03 3.16 -0.00 -1.26 -3.65 115.22 109.66 1pwj n HIS 68 Ca 0.16 -0.03 -0.04 0.00 -0.00 0.00 0.00 57.72 57.81 1pwj n HIS 68 Cb 0.96 0.00 -0.04 0.00 -0.00 0.00 0.00 29.99 30.91 1pwj n HIS 68 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.34 174.43 1pwj n GLU 69 N -0.49 1.96 0.00 1.57 4.07 0.32 -5.08 120.64 122.99 1pwj n GLU 69 Ca 0.11 0.01 0.00 0.00 -0.06 0.00 0.00 57.16 57.22 1pwj n GLU 69 Cb 0.10 -1.14 0.00 0.00 -0.06 0.00 0.00 31.44 30.34 1pwj n GLU 69 CO 0.00 0.00 0.00 2.41 -0.06 0.00 0.00 177.13 179.48 1pwj n THR 70 N -2.40 0.00 0.00 6.31 -1.04 -1.12 -4.09 114.28 111.94 1pwj n THR 70 Ca -0.10 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.91 1pwj n THR 70 Cb 0.66 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.17 1pwj n THR 70 CO 0.00 0.00 0.00 2.29 -0.64 0.00 0.00 175.07 176.72 1pwj n LYS 71 N 0.00 0.00 -1.30 -2.82 0.00 -1.26 -4.89 118.16 107.89 1pwj n LYS 71 Ca 0.00 0.00 -0.38 0.00 -0.00 0.00 0.00 58.31 57.93 1pwj n LYS 71 Cb 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 35.03 35.00 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 2.43 -3.41 5.58 8.25 -1.26 -4.72 115.22 122.10 1pwj n HIS 72 Ca 0.00 -2.99 0.00 0.00 -0.26 0.00 0.00 57.72 54.47 1pwj n HIS 72 Cb 0.00 -2.43 0.00 0.00 1.12 0.00 0.00 29.99 28.68 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 3.89 -1.00 -3.58 4.41 -1.74 -1.26 -2.24 117.46 115.94 1pwj n PHE 73 Ca 0.74 0.00 -0.11 0.00 -0.56 0.00 0.00 57.45 57.52 1pwj n PHE 73 Cb 0.24 0.00 -0.05 0.00 1.52 0.00 0.00 39.48 41.18 1pwj n PHE 73 CO 0.00 0.00 0.00 -1.50 -0.56 0.00 0.00 176.76 174.70 1pwj s ILE 74 N 0.11 0.00 0.12 1.97 2.07 0.36 -1.15 121.20 124.69 1pwj s ILE 74 Ca 0.00 0.00 0.07 0.00 -1.41 0.00 0.00 60.65 59.31 1pwj s ILE 74 Cb 0.00 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.55 1pwj s ILE 74 CO 0.00 0.00 -0.16 -0.31 -1.91 0.00 0.00 174.94 172.56 1pwj s TYR 75 N -0.97 1.50 -0.30 3.50 1.51 -0.96 -0.84 117.35 120.79 1pwj s TYR 75 Ca -0.01 -0.50 -0.15 0.00 -1.01 0.00 0.00 57.07 55.39 1pwj s TYR 75 Cb -0.01 -0.79 0.16 0.00 -0.11 0.00 0.00 41.96 41.21 1pwj s TYR 75 CO 0.01 0.17 1.00 -0.59 -1.11 0.00 0.00 175.55 175.03 1pwj s PHE 76 N -1.81 -0.61 -0.27 2.71 -0.12 -0.75 -4.14 117.98 112.99 1pwj s PHE 76 Ca 0.08 1.11 -0.25 0.00 -0.05 0.00 0.00 56.93 57.81 1pwj s PHE 76 Cb -0.07 0.36 0.00 0.00 -0.63 0.00 0.00 43.02 42.69 1pwj s PHE 76 CO 0.04 -0.30 0.86 -0.47 -0.05 0.00 0.00 175.22 175.30 1pwj s TYR 77 N 2.00 3.26 -0.22 3.49 5.04 -0.89 -2.10 117.35 127.93 1pwj s TYR 77 Ca -0.05 1.08 -0.01 0.00 -2.44 0.00 0.00 57.07 55.65 1pwj s TYR 77 Cb -0.05 -3.19 0.02 0.00 0.35 0.00 0.00 41.96 39.09 1pwj s TYR 77 CO -0.16 -0.49 -0.11 -0.51 -1.34 0.00 0.00 175.55 172.94 1pwj s LEU 78 N 3.00 2.78 0.00 6.97 1.43 -0.49 -0.19 118.68 132.18 1pwj s LEU 78 Ca 0.36 -0.72 0.00 0.00 -1.03 0.00 0.00 54.13 52.75 1pwj s LEU 78 Cb -0.15 -1.61 0.00 0.00 0.03 0.00 0.00 46.19 44.46 1pwj s LEU 78 CO 0.09 -0.06 0.00 0.61 0.23 0.00 0.00 176.35 177.22 1pwj n GLY 79 N 4.67 0.88 0.91 -3.19 0.00 -1.26 -1.26 105.19 105.95 1pwj n GLY 79 Ca -0.18 0.52 0.05 0.00 0.00 0.00 0.00 46.02 46.40 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 1.12 -3.79 1.61 -0.00 -1.26 -5.02 117.38 110.04 1pwj n GLN 80 Ca 0.00 -2.91 -0.13 0.00 -0.00 0.00 0.00 57.00 53.95 1pwj n GLN 80 Cb 0.00 -1.12 -0.14 0.00 -0.00 0.00 0.00 30.24 28.97 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 -2.25 -0.03 -0.29 -0.39 1.01 -0.39 -5.07 120.40 113.00 1pwj s VAL 81 Ca 0.37 0.12 -0.18 0.00 0.00 0.00 0.00 61.98 62.29 1pwj s VAL 81 Cb 0.38 -0.17 -0.02 0.00 0.00 0.00 0.00 36.38 36.56 1pwj s VAL 81 CO -0.10 0.05 0.52 0.00 0.00 0.00 0.00 175.10 175.57 1pwj s ALA 82 N 0.73 3.56 -0.13 5.51 0.00 0.23 -1.39 121.76 130.27 1pwj s ALA 82 Ca -0.06 -0.71 -0.06 0.00 0.00 0.00 0.00 51.96 51.14 1pwj s ALA 82 Cb -0.08 -2.94 -0.04 0.00 0.00 0.00 0.00 23.12 20.07 1pwj s ALA 82 CO -0.03 -0.89 0.08 0.42 0.00 0.00 0.00 175.76 175.34 1pwj s ILE 83 N 2.36 4.95 -0.11 0.00 1.09 -0.89 -1.82 121.20 126.79 1pwj s ILE 83 Ca 0.21 0.00 -0.02 0.00 -1.10 0.00 0.00 60.65 59.74 1pwj s ILE 83 Cb -0.15 -3.16 0.04 0.00 -1.06 0.00 0.00 42.46 38.13 1pwj s ILE 83 CO 0.10 0.57 0.04 -1.48 -0.10 0.00 0.00 174.94 174.07 1pwj s LEU 84 N -0.57 0.54 -0.12 2.97 2.34 -0.81 -1.81 118.68 121.22 1pwj s LEU 84 Ca 0.11 -0.28 -0.03 0.00 0.06 0.00 0.00 54.13 53.99 1pwj s LEU 84 Cb -0.12 -0.36 -0.03 0.00 -0.56 0.00 0.00 46.19 45.12 1pwj s LEU 84 CO 0.02 -0.26 -0.00 -0.22 -1.06 0.00 0.00 176.35 174.83 1pwj s LEU 85 N 2.03 3.50 0.38 1.48 2.96 -0.02 -0.37 118.68 128.65 1pwj s LEU 85 Ca 0.03 0.04 0.04 0.00 -0.22 0.00 0.00 54.13 54.02 1pwj s LEU 85 Cb -0.14 -1.83 -0.03 0.00 0.50 0.00 0.00 46.19 44.69 1pwj s LEU 85 CO -0.06 0.28 0.12 -0.36 -1.32 0.00 0.00 176.35 175.02 1pwj s PHE 86 N -0.30 1.78 -0.38 5.38 0.40 -1.24 0.14 117.98 123.76 1pwj s PHE 86 Ca 0.06 -1.25 0.02 0.00 -0.60 0.00 0.00 56.93 55.16 1pwj s PHE 86 Cb -0.12 -1.12 0.16 0.00 0.51 0.00 0.00 43.02 42.44 1pwj s PHE 86 CO 0.02 -0.29 0.30 0.21 0.70 0.00 0.00 175.22 176.16 1pwj s LYS 87 N -3.76 0.72 -0.42 0.44 2.36 -0.95 -2.96 119.74 115.17 1pwj s LYS 87 Ca 0.28 -1.57 -0.28 0.00 -2.55 0.00 0.00 55.97 51.85 1pwj s LYS 87 Cb 0.04 -1.22 -0.01 0.00 -1.05 0.00 0.00 37.83 35.59 1pwj s LYS 87 CO 0.15 -1.29 1.66 -1.54 1.55 0.00 0.00 175.35 175.89 1pwj s SER 88 N 0.71 5.95 0.00 1.43 1.04 -1.04 -4.09 113.70 117.69 1pwj s SER 88 Ca 0.24 0.93 0.29 0.00 0.48 0.00 0.00 55.95 57.89 1pwj s SER 88 Cb -0.10 -2.53 1.71 0.00 0.10 0.00 0.00 66.02 65.19 1pwj s SER 88 CO -0.08 -1.73 2.05 0.61 0.98 0.00 0.00 173.24 175.07