#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jsx s HIS 2 N 0.00 2.63 0.23 2.03 4.02 -1.25 -4.80 115.29 118.16 2jsx s HIS 2 Ca 0.00 -0.40 0.10 0.00 1.02 0.00 0.00 55.06 55.78 2jsx s HIS 2 Cb 0.00 -4.31 0.24 0.00 -1.02 0.00 0.00 32.58 27.49 2jsx s HIS 2 CO 0.00 -1.67 1.54 1.79 1.02 0.00 0.00 174.74 177.42 2jsx h THR 3 N 5.99 1.48 -3.57 1.30 1.35 -2.01 -3.29 112.91 114.16 2jsx h THR 3 Ca -0.28 -2.38 -0.79 0.00 -0.55 0.00 0.00 66.41 62.40 2jsx h THR 3 Cb 1.07 2.29 -0.27 0.00 -1.73 0.00 0.00 68.15 69.51 2jsx h THR 3 CO 1.18 0.68 0.38 0.21 -0.25 0.00 0.00 175.52 177.72 2jsx s ASN 4 N -6.80 7.12 0.38 5.36 3.04 -1.26 -5.04 114.94 117.74 2jsx s ASN 4 Ca -0.01 -3.24 -0.28 0.00 0.04 0.00 0.00 52.86 49.37 2jsx s ASN 4 Cb 0.12 -2.22 -0.11 0.00 -1.54 0.00 0.00 41.25 37.50 2jsx s ASN 4 CO 0.77 -0.42 1.48 -1.66 -3.04 0.00 0.00 177.10 174.23 2jsx s TRP 5 N -0.59 2.59 -0.03 0.43 1.48 -1.24 -4.98 118.94 116.60 2jsx s TRP 5 Ca 0.27 1.18 -0.20 0.00 -1.06 0.00 0.00 56.10 56.29 2jsx s TRP 5 Cb -0.10 -4.01 -0.05 0.00 -1.16 0.00 0.00 33.47 28.15 2jsx s TRP 5 CO -0.08 -2.96 0.55 1.14 -4.06 0.00 0.00 176.95 171.54 2jsx s GLN 6 N -2.10 4.29 0.08 3.25 -2.07 -1.18 -4.92 119.66 117.00 2jsx s GLN 6 Ca 0.53 0.64 0.05 0.00 -1.82 0.00 0.00 55.36 54.76 2jsx s GLN 6 Cb -0.46 -3.36 -0.04 0.00 -1.09 0.00 0.00 33.01 28.06 2jsx s GLN 6 CO 0.63 0.34 -0.05 0.14 -1.32 0.00 0.00 175.29 175.03 2jsx s VAL 7 N -0.04 3.73 -0.01 3.63 -7.23 -1.26 -2.70 120.40 116.51 2jsx s VAL 7 Ca 0.29 -1.04 -0.01 0.00 -1.81 0.00 0.00 61.98 59.42 2jsx s VAL 7 Cb -0.17 -2.73 0.00 0.00 0.56 0.00 0.00 36.38 34.04 2jsx s VAL 7 CO 0.15 0.17 0.03 0.00 -0.31 0.00 0.00 175.10 175.15 2jsx s SER 9 N 0.08 6.19 -0.16 0.00 0.15 -0.69 -0.45 113.70 118.82 2jsx s SER 9 Ca -0.01 0.33 0.01 0.00 0.70 0.00 0.00 55.95 56.98 2jsx s SER 9 Cb -0.01 -2.03 0.01 0.00 -1.71 0.00 0.00 66.02 62.27 2jsx s SER 9 CO -0.00 0.30 -0.17 -0.76 1.20 0.00 0.00 173.24 173.81 2jsx s LEU 10 N -0.40 2.34 -0.57 3.45 1.43 0.14 0.33 118.68 125.40 2jsx s LEU 10 Ca 0.11 -0.54 -0.19 0.00 -1.03 0.00 0.00 54.13 52.48 2jsx s LEU 10 Cb -0.12 -1.53 0.08 0.00 0.03 0.00 0.00 46.19 44.66 2jsx s LEU 10 CO 0.01 0.05 0.71 -0.69 0.23 0.00 0.00 176.35 176.66 2jsx s VAL 11 N 1.00 4.78 -0.41 -1.59 1.01 0.12 -0.59 120.40 124.74 2jsx s VAL 11 Ca -0.02 -0.75 -0.22 0.00 0.00 0.00 0.00 61.98 61.00 2jsx s VAL 11 Cb -0.15 -4.45 0.02 0.00 0.00 0.00 0.00 36.38 31.80 2jsx s VAL 11 CO -0.04 -1.05 0.70 -0.69 0.00 0.00 0.00 175.10 174.02 2jsx s VAL 12 N 2.82 4.78 -0.42 2.92 1.01 0.60 -0.74 120.40 131.36 2jsx s VAL 12 Ca 0.14 0.43 -0.17 0.00 0.00 0.00 0.00 61.98 62.38 2jsx s VAL 12 Cb -0.22 -4.20 0.02 0.00 0.00 0.00 0.00 36.38 31.98 2jsx s VAL 12 CO 0.09 -0.53 0.44 -1.10 0.00 0.00 0.00 175.10 173.99 2jsx s GLN 13 N 2.96 3.10 0.27 2.72 -0.21 0.36 -0.66 119.66 128.19 2jsx s GLN 13 Ca 0.26 -0.76 0.02 0.00 0.02 0.00 0.00 55.36 54.91 2jsx s GLN 13 Cb -0.13 -3.97 -0.04 0.00 1.00 0.00 0.00 33.01 29.87 2jsx s GLN 13 CO 0.19 -0.86 0.15 0.00 -2.12 0.00 0.00 175.29 172.65 2jsx s ALA 14 N 2.15 1.68 -0.03 6.09 0.00 0.38 0.10 121.76 132.12 2jsx s ALA 14 Ca 0.12 -1.79 -0.32 0.00 0.00 0.00 0.00 51.96 49.97 2jsx s ALA 14 Cb -0.17 1.24 -0.10 0.00 0.00 0.00 0.00 23.12 24.08 2jsx s ALA 14 CO 0.14 -0.54 1.94 1.63 0.00 0.00 0.00 175.76 178.92 2jsx n LYS 15 N -0.48 2.52 -0.20 0.00 4.01 -0.28 -4.52 118.16 119.22 2jsx n LYS 15 Ca 0.02 0.92 0.04 0.00 -0.51 0.00 0.00 58.31 58.78 2jsx n LYS 15 Cb 0.65 -2.84 0.31 0.00 -0.51 0.00 0.00 35.03 32.64 2jsx n LYS 15 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 2jsx h SER 16 N 10.01 0.75 1.17 4.39 0.87 -1.88 -0.66 113.55 128.20 2jsx h SER 16 Ca -0.49 -0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.05 2jsx h SER 16 Cb 1.26 -0.17 -0.00 0.00 -0.44 0.00 0.00 62.40 63.05 2jsx h SER 16 CO 0.95 0.51 -0.06 1.05 -0.53 0.00 0.00 176.83 178.74 2jsx h GLU 17 N 0.86 0.00 -0.21 2.24 4.11 -1.89 -3.08 114.58 116.61 2jsx h GLU 17 Ca 0.30 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.73 2jsx h GLU 17 Cb 0.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.37 2jsx h GLU 17 CO -0.09 0.06 0.00 -2.13 0.07 0.00 0.00 179.01 176.92 2jsx n ARG 18 N -3.16 2.03 -0.19 1.06 0.63 -0.34 -4.71 116.66 111.98 2jsx n ARG 18 Ca 0.01 -1.69 -0.00 0.00 -0.92 0.00 0.00 57.85 55.24 2jsx n ARG 18 Cb 0.38 -1.23 0.08 0.00 0.45 0.00 0.00 32.46 32.14 2jsx n ARG 18 CO 0.00 0.00 0.00 0.82 -2.51 0.00 0.00 177.63 175.94 2jsx h ILE 19 N 1.89 0.48 -0.27 5.15 1.08 -1.24 -1.73 117.51 122.87 2jsx h ILE 19 Ca 0.00 -0.02 -0.02 0.00 -0.39 0.00 0.00 64.86 64.43 2jsx h ILE 19 Cb 0.61 0.41 -0.01 0.00 -3.07 0.00 0.00 36.82 34.75 2jsx h ILE 19 CO 0.00 0.01 0.09 0.28 -0.69 0.00 0.00 178.15 177.85 2jsx h SER 20 N 0.07 0.34 0.38 1.72 0.02 -1.85 0.17 113.55 114.40 2jsx h SER 20 Ca 0.29 -0.03 -0.30 0.00 -0.84 0.00 0.00 61.79 60.91 2jsx h SER 20 Cb 0.46 -0.09 0.02 0.00 0.14 0.00 0.00 62.40 62.94 2jsx h SER 20 CO -0.54 0.33 -1.30 -0.78 -1.14 0.00 0.00 176.83 173.40 2jsx h ASP 21 N 0.39 0.68 -0.10 3.07 3.58 -1.70 -3.15 116.42 119.17 2jsx h ASP 21 Ca 0.10 -0.68 -0.02 0.00 0.42 0.00 0.00 57.03 56.84 2jsx h ASP 21 Cb 0.11 -0.22 -0.00 0.00 1.72 0.00 0.00 39.33 40.94 2jsx h ASP 21 CO -0.01 1.52 -0.03 0.40 -2.88 0.00 0.00 179.24 178.24 2jsx h ILE 22 N 0.15 1.30 -0.72 2.25 2.04 -0.70 -2.36 117.51 119.47 2jsx h ILE 22 Ca -0.18 -0.99 0.03 0.00 1.00 0.00 0.00 64.86 64.72 2jsx h ILE 22 Cb 2.00 1.76 -0.05 0.00 -0.74 0.00 0.00 36.82 39.79 2jsx h ILE 22 CO 0.23 0.28 0.45 0.77 0.00 0.00 0.00 178.15 179.89 2jsx h SER 23 N -0.14 0.74 -0.65 1.72 4.64 -0.80 0.21 113.55 119.28 2jsx h SER 23 Ca 0.02 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.29 2jsx h SER 23 Cb 0.46 -0.16 -0.03 0.00 -0.31 0.00 0.00 62.40 62.36 2jsx h SER 23 CO 0.01 0.51 0.18 0.74 -0.87 0.00 0.00 176.83 177.40 2jsx h THR 24 N 0.88 1.25 -0.53 2.95 2.02 -1.54 0.98 112.91 118.92 2jsx h THR 24 Ca 0.29 -0.90 -0.04 0.00 0.77 0.00 0.00 66.41 66.54 2jsx h THR 24 Cb 0.03 0.60 -0.02 0.00 -1.74 0.00 0.00 68.15 67.02 2jsx h THR 24 CO -0.12 0.34 0.18 -0.61 0.37 0.00 0.00 175.52 175.69 2jsx h GLN 25 N 0.95 0.80 -0.53 6.66 4.15 -0.79 -1.95 115.11 124.41 2jsx h GLN 25 Ca 0.21 -0.16 -0.02 0.00 0.77 0.00 0.00 58.65 59.44 2jsx h GLN 25 Cb 0.33 -0.12 -0.02 0.00 0.21 0.00 0.00 27.48 27.87 2jsx h GLN 25 CO -0.00 0.73 0.24 -0.07 -1.93 0.00 0.00 178.83 177.80 2jsx h LEU 26 N 0.72 0.71 -2.65 -2.39 3.38 -0.61 -2.07 115.31 112.39 2jsx h LEU 26 Ca 0.17 -0.14 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 2jsx h LEU 26 Cb 0.24 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 2jsx h LEU 26 CO -0.01 0.65 -0.01 -1.13 0.09 0.00 0.00 178.44 178.03 2jsx h ASN 27 N 0.72 0.00 0.98 -0.43 -0.73 -0.53 -2.42 115.58 113.16 2jsx h ASN 27 Ca 0.18 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.35 2jsx h ASN 27 Cb 0.14 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.73 2jsx h ASN 27 CO -0.02 0.01 -0.24 0.00 -0.37 0.00 0.00 177.43 176.81 2jsx n ALA 28 N -2.18 2.71 -1.89 1.57 0.00 -0.76 -4.72 120.51 115.24 2jsx n ALA 28 Ca -0.03 -0.17 -0.35 0.00 0.00 0.00 0.00 53.44 52.89 2jsx n ALA 28 Cb 0.10 -1.33 -0.06 0.00 0.00 0.00 0.00 19.45 18.16 2jsx n ALA 28 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2jsx s PHE 29 N -3.06 3.55 -0.52 0.00 0.08 -0.91 -4.95 117.98 112.16 2jsx s PHE 29 Ca 0.11 1.60 -0.27 0.00 0.12 0.00 0.00 56.93 58.49 2jsx s PHE 29 Cb 0.16 -2.80 -0.04 0.00 -0.57 0.00 0.00 43.02 39.77 2jsx s PHE 29 CO 0.62 0.14 2.05 -2.14 -0.10 0.00 0.00 175.22 175.80 2jsx s PRO 30 N -2.42 2.55 0.00 0.24 0.02 -1.26 -1.61 135.00 132.52 2jsx s PRO 30 Ca 0.52 1.03 0.00 0.00 0.02 0.00 0.00 61.00 62.57 2jsx s PRO 30 Cb -0.15 -4.43 0.00 0.00 0.02 0.00 0.00 34.50 29.94 2jsx s PRO 30 CO 0.20 -2.79 0.00 0.41 -0.33 0.00 0.00 177.00 174.49 2jsx n GLY 31 N 5.77 0.73 3.26 0.52 0.00 -1.26 -4.90 105.19 109.31 2jsx n GLY 31 Ca 0.26 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.92 2jsx n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jsx s GLU 33 N 1.39 0.51 0.13 0.00 2.12 -0.53 -4.10 118.70 118.22 2jsx s GLU 33 Ca -0.00 -0.74 -0.19 0.00 0.36 0.00 0.00 54.97 54.40 2jsx s GLU 33 Cb -0.18 -0.26 -0.07 0.00 0.26 0.00 0.00 34.13 33.89 2jsx s GLU 33 CO -0.00 0.04 0.61 0.08 -0.54 0.00 0.00 175.26 175.45 2jsx s VAL 34 N -1.38 4.70 -0.00 3.70 1.01 -1.26 -0.08 120.40 127.10 2jsx s VAL 34 Ca -0.10 1.17 -0.02 0.00 0.00 0.00 0.00 61.98 63.03 2jsx s VAL 34 Cb -0.10 -3.87 -0.01 0.00 0.00 0.00 0.00 36.38 32.40 2jsx s VAL 34 CO 0.00 0.40 -0.04 0.00 0.00 0.00 0.00 175.10 175.46 2jsx n ALA 35 N 1.27 2.01 -3.46 5.51 0.00 0.89 -4.87 120.51 121.86 2jsx n ALA 35 Ca -0.07 -0.16 -0.34 0.00 0.00 0.00 0.00 53.44 52.87 2jsx n ALA 35 Cb 0.51 0.06 -0.14 0.00 0.00 0.00 0.00 19.45 19.87 2jsx n ALA 35 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 2jsx s VAL 36 N -1.43 3.20 -0.15 0.00 1.01 -1.16 -4.97 120.40 116.90 2jsx s VAL 36 Ca -0.03 -0.57 -0.02 0.00 0.00 0.00 0.00 61.98 61.36 2jsx s VAL 36 Cb 0.00 -2.42 -0.02 0.00 0.00 0.00 0.00 36.38 33.94 2jsx s VAL 36 CO 0.05 0.46 -0.08 -0.44 0.00 0.00 0.00 175.10 175.09 2jsx s SER 37 N 1.18 4.42 -0.41 3.32 0.01 -1.26 0.03 113.70 120.99 2jsx s SER 37 Ca 0.02 -0.23 0.01 0.00 1.31 0.00 0.00 55.95 57.06 2jsx s SER 37 Cb -0.14 -1.70 0.13 0.00 0.21 0.00 0.00 66.02 64.52 2jsx s SER 37 CO -0.02 0.15 0.22 -0.62 0.41 0.00 0.00 173.24 173.38 2jsx s ASP 38 N 0.43 3.51 0.21 2.44 2.15 0.17 -5.01 116.67 120.57 2jsx s ASP 38 Ca -0.06 -2.44 -0.09 0.00 0.43 0.00 0.00 52.55 50.38 2jsx s ASP 38 Cb -0.15 -0.86 0.22 0.00 -0.30 0.00 0.00 42.92 41.83 2jsx s ASP 38 CO 0.04 -0.29 1.83 0.00 -0.17 0.00 0.00 175.17 176.58 2jsx h ALA 39 N 6.90 0.92 -0.78 3.66 0.00 -1.94 -0.11 119.26 127.92 2jsx h ALA 39 Ca -0.00 -0.00 0.15 0.00 0.00 0.00 0.00 54.91 55.06 2jsx h ALA 39 Cb 0.94 -0.18 -0.10 0.00 0.00 0.00 0.00 17.79 18.46 2jsx h ALA 39 CO 0.43 0.13 0.31 -1.00 0.00 0.00 0.00 179.25 179.13 2jsx h PRO 40 N 0.78 0.43 0.00 0.00 0.13 -1.95 -1.34 132.00 130.05 2jsx h PRO 40 Ca 0.29 -0.03 -0.07 0.00 -0.87 0.00 0.00 66.00 65.33 2jsx h PRO 40 Cb 0.11 -0.10 -0.01 0.00 0.13 0.00 0.00 31.00 31.13 2jsx h PRO 40 CO -0.15 0.28 -1.24 0.43 -0.23 0.00 0.00 178.00 177.10 2jsx n SER 41 N -5.01 0.79 0.00 1.44 7.64 -1.21 -4.95 113.62 112.33 2jsx n SER 41 Ca 0.16 0.32 0.00 0.00 1.01 0.00 0.00 58.87 60.36 2jsx n SER 41 Cb 0.45 0.44 0.00 0.00 -1.01 0.00 0.00 64.21 64.09 2jsx n SER 41 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2jsx n GLY 42 N 1.28 0.62 3.51 0.23 0.00 -0.19 -4.79 105.19 105.84 2jsx n GLY 42 Ca -0.04 -0.78 -0.34 0.00 0.00 0.00 0.00 46.02 44.85 2jsx n GLY 42 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2jsx s GLN 43 N -2.55 3.72 -0.11 1.61 -0.21 -0.38 -0.47 119.66 121.27 2jsx s GLN 43 Ca 0.00 -0.48 0.03 0.00 0.02 0.00 0.00 55.36 54.93 2jsx s GLN 43 Cb 0.00 -3.04 0.01 0.00 1.00 0.00 0.00 33.01 30.98 2jsx s GLN 43 CO 0.00 0.17 -0.19 -0.51 -2.12 0.00 0.00 175.29 172.64 2jsx s LEU 44 N 0.59 1.94 -0.29 2.90 1.43 0.16 -0.66 118.68 124.75 2jsx s LEU 44 Ca -0.01 -0.51 -0.21 0.00 -1.03 0.00 0.00 54.13 52.38 2jsx s LEU 44 Cb -0.14 -1.26 -0.01 0.00 0.03 0.00 0.00 46.19 44.81 2jsx s LEU 44 CO 0.02 0.08 0.65 -0.63 0.23 0.00 0.00 176.35 176.69 2jsx s ILE 45 N 0.74 4.93 -0.10 -0.59 -1.09 0.10 -0.29 121.20 124.90 2jsx s ILE 45 Ca -0.11 0.97 0.03 0.00 -2.23 0.00 0.00 60.65 59.31 2jsx s ILE 45 Cb -0.16 -4.00 -0.01 0.00 -1.58 0.00 0.00 42.46 36.71 2jsx s ILE 45 CO 0.01 -0.11 -0.20 -0.69 -1.23 0.00 0.00 174.94 172.73 2jsx s VAL 46 N 2.62 2.47 -0.28 2.92 1.01 0.25 -0.08 120.40 129.31 2jsx s VAL 46 Ca 0.26 -0.89 -0.09 0.00 0.00 0.00 0.00 61.98 61.26 2jsx s VAL 46 Cb -0.15 -1.97 -0.03 0.00 0.00 0.00 0.00 36.38 34.23 2jsx s VAL 46 CO 0.11 0.55 0.14 -0.69 0.00 0.00 0.00 175.10 175.21 2jsx s VAL 47 N 0.16 4.73 -0.25 2.92 1.01 0.89 0.26 120.40 130.11 2jsx s VAL 47 Ca -0.11 -0.15 -0.03 0.00 0.00 0.00 0.00 61.98 61.69 2jsx s VAL 47 Cb -0.16 -3.30 0.02 0.00 0.00 0.00 0.00 36.38 32.94 2jsx s VAL 47 CO 0.06 0.21 -0.03 -0.69 0.00 0.00 0.00 175.10 174.66 2jsx s VAL 48 N 1.66 3.19 -0.11 2.92 1.01 0.41 -1.45 120.40 128.02 2jsx s VAL 48 Ca 0.06 -0.86 0.00 0.00 0.00 0.00 0.00 61.98 61.18 2jsx s VAL 48 Cb -0.16 -2.59 0.02 0.00 0.00 0.00 0.00 36.38 33.65 2jsx s VAL 48 CO 0.07 0.21 -0.11 -1.83 0.00 0.00 0.00 175.10 173.45 2jsx s GLU 49 N 1.39 1.79 0.02 2.72 -1.05 0.01 -0.38 118.70 123.20 2jsx s GLU 49 Ca 0.02 -0.38 0.00 0.00 -0.15 0.00 0.00 54.97 54.46 2jsx s GLU 49 Cb -0.16 -1.69 -0.02 0.00 -0.44 0.00 0.00 34.13 31.81 2jsx s GLU 49 CO -0.03 -0.18 -0.03 0.00 0.95 0.00 0.00 175.26 175.96 2jsx s ALA 50 N 1.39 0.16 0.13 -0.84 0.00 -1.10 -4.54 121.76 116.97 2jsx s ALA 50 Ca 0.00 -0.63 -0.05 0.00 0.00 0.00 0.00 51.96 51.29 2jsx s ALA 50 Cb -0.13 0.15 -0.10 0.00 0.00 0.00 0.00 23.12 23.04 2jsx s ALA 50 CO -0.06 -0.16 1.30 1.49 0.00 0.00 0.00 175.76 178.34 2jsx h GLU 51 N 4.58 0.44 -5.68 0.00 4.81 -1.89 -3.11 114.58 113.72 2jsx h GLU 51 Ca -0.32 -0.46 -0.66 0.00 -0.13 0.00 0.00 59.36 57.78 2jsx h GLU 51 Cb 1.21 0.13 -0.10 0.00 0.63 0.00 0.00 28.75 30.61 2jsx h GLU 51 CO 0.42 1.12 -0.52 0.34 -0.73 0.00 0.00 179.01 179.63 2jsx s ASP 52 N -7.09 6.01 0.13 1.04 2.15 -1.26 -3.75 116.67 113.90 2jsx s ASP 52 Ca -0.06 0.34 -0.24 0.00 0.43 0.00 0.00 52.55 53.02 2jsx s ASP 52 Cb 0.09 -1.90 -0.03 0.00 -0.30 0.00 0.00 42.92 40.77 2jsx s ASP 52 CO 0.87 0.37 1.65 0.28 -0.17 0.00 0.00 175.17 178.17 2jsx h SER 53 N 5.25 -0.64 0.22 -0.34 0.02 -1.99 -0.86 113.55 115.21 2jsx h SER 53 Ca -0.52 0.10 -0.17 0.00 -0.84 0.00 0.00 61.79 60.37 2jsx h SER 53 Cb 1.21 0.28 -0.01 0.00 0.14 0.00 0.00 62.40 64.02 2jsx h SER 53 CO 0.59 -0.27 -0.64 -0.33 -1.14 0.00 0.00 176.83 175.04 2jsx h GLU 54 N -0.30 0.40 -0.39 3.45 5.08 -1.99 -2.20 114.58 118.63 2jsx h GLU 54 Ca 0.08 -0.29 -0.00 0.00 -1.00 0.00 0.00 59.36 58.15 2jsx h GLU 54 Cb 0.42 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.69 2jsx h GLU 54 CO -0.25 0.91 0.24 1.15 -1.00 0.00 0.00 179.01 180.06 2jsx h THR 55 N 0.29 1.11 0.02 1.13 2.02 -1.91 0.17 112.91 115.75 2jsx h THR 55 Ca -0.01 -0.25 -0.00 0.00 0.77 0.00 0.00 66.41 66.92 2jsx h THR 55 Cb 1.19 0.56 0.00 0.00 -1.74 0.00 0.00 68.15 68.15 2jsx h THR 55 CO 0.11 0.12 -0.01 0.25 0.37 0.00 0.00 175.52 176.36 2jsx h LEU 56 N 0.54 -0.03 -0.34 2.58 5.85 -0.60 -2.86 115.31 120.46 2jsx h LEU 56 Ca 0.14 -0.34 0.05 0.00 0.84 0.00 0.00 57.88 58.57 2jsx h LEU 56 Cb -0.02 0.01 -0.04 0.00 0.37 0.00 0.00 40.66 40.97 2jsx h LEU 56 CO -0.03 0.33 0.07 0.40 -0.34 0.00 0.00 178.44 178.87 2jsx h ILE 57 N -0.38 0.84 -0.79 4.05 1.08 -0.73 -0.81 117.51 120.77 2jsx h ILE 57 Ca -0.00 -0.06 0.09 0.00 -0.39 0.00 0.00 64.86 64.49 2jsx h ILE 57 Cb 0.36 0.63 -0.07 0.00 -3.07 0.00 0.00 36.82 34.67 2jsx h ILE 57 CO 0.01 0.03 0.45 1.56 -0.69 0.00 0.00 178.15 179.51 2jsx h GLN 58 N 0.19 0.74 -0.23 2.37 1.08 -0.74 0.62 115.11 119.13 2jsx h GLN 58 Ca 0.16 -0.04 -0.14 0.00 -1.45 0.00 0.00 58.65 57.17 2jsx h GLN 58 Cb 0.18 -0.17 -0.01 0.00 -0.05 0.00 0.00 27.48 27.43 2jsx h GLN 58 CO -0.21 0.49 -0.45 1.15 -0.95 0.00 0.00 178.83 178.86 2jsx h THR 59 N 0.76 1.31 -0.62 -0.54 2.02 -1.11 -0.06 112.91 114.66 2jsx h THR 59 Ca 0.38 -1.65 -0.09 0.00 0.77 0.00 0.00 66.41 65.82 2jsx h THR 59 Cb 0.34 1.62 -0.02 0.00 -1.74 0.00 0.00 68.15 68.34 2jsx h THR 59 CO -0.24 0.52 0.04 0.40 0.37 0.00 0.00 175.52 176.61 2jsx h ILE 60 N 0.47 1.26 -0.65 3.11 2.04 -0.07 -1.73 117.51 121.95 2jsx h ILE 60 Ca 0.03 -1.10 -0.05 0.00 1.00 0.00 0.00 64.86 64.73 2jsx h ILE 60 Cb 0.98 0.75 -0.03 0.00 -0.74 0.00 0.00 36.82 37.78 2jsx h ILE 60 CO 0.09 0.40 0.18 -0.33 0.00 0.00 0.00 178.15 178.50 2jsx h GLU 61 N 0.97 1.00 -0.48 2.37 5.08 -0.58 -2.41 114.58 120.53 2jsx h GLU 61 Ca 0.18 -0.21 0.04 0.00 -1.00 0.00 0.00 59.36 58.37 2jsx h GLU 61 Cb 0.51 -0.15 -0.04 0.00 0.50 0.00 0.00 28.75 29.57 2jsx h GLU 61 CO 0.02 0.87 0.24 0.77 -1.00 0.00 0.00 179.01 179.91 2jsx h SER 62 N 0.96 0.35 -0.77 1.42 0.02 -0.53 -1.32 113.55 113.67 2jsx h SER 62 Ca 0.21 0.03 0.02 0.00 -0.84 0.00 0.00 61.79 61.20 2jsx h SER 62 Cb 0.30 -0.04 -0.04 0.00 0.14 0.00 0.00 62.40 62.76 2jsx h SER 62 CO -0.00 0.25 0.51 0.58 -1.14 0.00 0.00 176.83 177.02 2jsx h VAL 63 N 0.48 1.17 0.00 2.27 2.07 -0.97 -0.68 116.25 120.59 2jsx h VAL 63 Ca 0.21 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.38 2jsx h VAL 63 Cb 0.12 0.07 0.00 0.00 -1.52 0.00 0.00 31.29 29.96 2jsx h VAL 63 CO -0.15 0.18 0.00 0.03 0.02 0.00 0.00 177.57 177.66 2jsx h ARG 64 N 1.01 0.00 -0.00 1.57 3.08 -0.81 -2.75 114.38 116.48 2jsx h ARG 64 Ca 0.29 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.34 2jsx h ARG 64 Cb -0.06 0.00 0.00 0.00 0.08 0.00 0.00 29.97 29.99 2jsx h ARG 64 CO -0.07 0.00 -0.18 0.09 -1.07 0.00 0.00 179.97 178.73 2jsx n ASN 65 N -2.65 0.66 -4.63 7.04 3.02 -0.28 -4.79 115.26 113.63 2jsx n ASN 65 Ca 0.03 -0.63 -0.43 0.00 -0.03 0.00 0.00 54.58 53.53 2jsx n ASN 65 Cb 0.39 0.01 -0.02 0.00 -0.61 0.00 0.00 39.78 39.54 2jsx n ASN 65 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2jsx s VAL 66 N -2.54 3.98 -0.41 2.41 1.01 -1.04 -4.92 120.40 118.89 2jsx s VAL 66 Ca 0.26 1.10 -0.28 0.00 0.00 0.00 0.00 61.98 63.05 2jsx s VAL 66 Cb 0.20 -4.00 -0.00 0.00 0.00 0.00 0.00 36.38 32.57 2jsx s VAL 66 CO 0.51 -0.42 1.56 -1.61 0.00 0.00 0.00 175.10 175.14 2jsx s GLU 67 N 4.38 3.41 0.00 2.72 2.02 -1.26 -1.59 118.70 128.38 2jsx s GLU 67 Ca 0.62 1.03 0.00 0.00 0.02 0.00 0.00 54.97 56.63 2jsx s GLU 67 Cb -0.19 -4.11 0.00 0.00 0.10 0.00 0.00 34.13 29.92 2jsx s GLU 67 CO 0.26 -1.77 0.00 0.41 0.02 0.00 0.00 175.26 174.18 2jsx n GLY 68 N 5.25 0.62 3.79 -1.39 0.00 -1.26 -4.97 105.19 107.23 2jsx n GLY 68 Ca 0.18 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.82 2jsx n GLY 68 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2jsx s VAL 69 N -0.17 4.81 -0.18 1.61 1.01 -0.62 -1.12 120.40 125.73 2jsx s VAL 69 Ca 0.00 1.22 -0.16 0.00 0.00 0.00 0.00 61.98 63.04 2jsx s VAL 69 Cb 0.00 -3.91 -0.06 0.00 0.00 0.00 0.00 36.38 32.41 2jsx s VAL 69 CO 0.00 0.50 -0.30 0.18 0.00 0.00 0.00 175.10 175.48 2jsx n LEU 70 N 2.10 1.91 -3.81 3.92 4.77 0.11 -4.96 117.00 121.04 2jsx n LEU 70 Ca -0.09 0.39 -0.13 0.00 -0.03 0.00 0.00 56.01 56.15 2jsx n LEU 70 Cb 0.51 -0.78 -0.15 0.00 -2.33 0.00 0.00 43.42 40.67 2jsx n LEU 70 CO 0.42 -0.22 -0.34 0.00 -1.33 0.00 0.00 177.39 175.92 2jsx s ALA 71 N -2.82 -0.00 -0.36 -1.18 0.00 -0.83 -5.02 121.76 111.54 2jsx s ALA 71 Ca -0.27 0.21 -0.07 0.00 0.00 0.00 0.00 51.96 51.82 2jsx s ALA 71 Cb 0.05 -0.15 0.05 0.00 0.00 0.00 0.00 23.12 23.06 2jsx s ALA 71 CO 0.40 -0.06 0.15 0.08 0.00 0.00 0.00 175.76 176.32 2jsx s VAL 72 N 0.56 3.96 -0.39 0.00 1.01 -1.26 -0.49 120.40 123.80 2jsx s VAL 72 Ca -0.05 -1.16 -0.21 0.00 0.00 0.00 0.00 61.98 60.56 2jsx s VAL 72 Cb -0.07 -3.28 0.01 0.00 0.00 0.00 0.00 36.38 33.04 2jsx s VAL 72 CO -0.02 -0.26 0.69 -0.44 0.00 0.00 0.00 175.10 175.08 2jsx s SER 73 N 1.55 6.44 -0.51 3.32 0.01 0.08 -4.92 113.70 119.66 2jsx s SER 73 Ca -0.00 0.08 -0.24 0.00 1.31 0.00 0.00 55.95 57.10 2jsx s SER 73 Cb -0.20 -2.35 0.04 0.00 0.21 0.00 0.00 66.02 63.71 2jsx s SER 73 CO 0.03 -0.70 0.90 -0.22 0.41 0.00 0.00 173.24 173.66 2jsx s LEU 74 N 2.91 4.14 -0.99 2.44 0.20 -1.26 -0.70 118.68 125.41 2jsx s LEU 74 Ca 0.27 -0.23 -0.16 0.00 0.69 0.00 0.00 54.13 54.69 2jsx s LEU 74 Cb -0.14 -2.92 0.16 0.00 -0.43 0.00 0.00 46.19 42.87 2jsx s LEU 74 CO 0.17 -1.13 1.15 -0.69 -0.29 0.00 0.00 176.35 175.56 2jsx s VAL 75 N 3.76 5.02 -0.10 1.68 1.01 0.15 -4.90 120.40 127.01 2jsx s VAL 75 Ca 0.31 -2.09 -0.04 0.00 0.00 0.00 0.00 61.98 60.16 2jsx s VAL 75 Cb -0.12 -4.75 0.05 0.00 0.00 0.00 0.00 36.38 31.56 2jsx s VAL 75 CO 0.21 -1.44 0.22 -0.47 0.00 0.00 0.00 175.10 173.62 2jsx s TYR 76 N 1.79 -0.31 -0.08 5.22 5.04 -1.26 -1.70 117.35 126.04 2jsx s TYR 76 Ca 0.33 0.78 -0.06 0.00 -2.44 0.00 0.00 57.07 55.69 2jsx s TYR 76 Cb -0.05 -0.06 -0.04 0.00 0.35 0.00 0.00 41.96 42.16 2jsx s TYR 76 CO -0.07 -0.28 0.15 -3.38 -1.34 0.00 0.00 175.55 170.64 2jsx s HIS 77 N 1.87 3.58 0.05 4.97 -3.43 -1.26 -5.09 115.29 115.97 2jsx s HIS 77 Ca -0.03 0.47 -0.03 0.00 -0.80 0.00 0.00 55.06 54.67 2jsx s HIS 77 Cb -0.11 -1.90 -0.02 0.00 -1.43 0.00 0.00 32.58 29.11 2jsx s HIS 77 CO -0.08 0.71 0.03 -1.14 -2.00 0.00 0.00 174.74 172.27 2jsx s GLN 78 N -1.32 0.58 -0.81 -0.38 0.74 -1.26 -5.08 119.66 112.13 2jsx s GLN 78 Ca 0.19 -0.94 -0.25 0.00 0.05 0.00 0.00 55.36 54.40 2jsx s GLN 78 Cb -0.12 0.21 -0.04 0.00 1.10 0.00 0.00 33.01 34.16 2jsx s GLN 78 CO 0.09 -0.13 1.91 -0.65 -0.55 0.00 0.00 175.29 175.96 2jsx s GLN 79 N -3.10 2.59 -0.19 1.67 1.11 -1.26 -4.95 119.66 115.54 2jsx s GLN 79 Ca -0.01 -0.01 -0.12 0.00 0.01 0.00 0.00 55.36 55.23 2jsx s GLN 79 Cb 0.02 -4.85 -0.05 0.00 -1.01 0.00 0.00 33.01 27.12 2jsx s GLN 79 CO -0.07 -3.16 0.23 -1.83 0.01 0.00 0.00 175.29 170.47 2jsx s GLU 80 N 7.00 4.21 -0.09 2.91 -1.05 -1.26 -4.97 118.70 125.46 2jsx s GLU 80 Ca 0.69 -0.04 -0.01 0.00 -0.15 0.00 0.00 54.97 55.46 2jsx s GLU 80 Cb -0.09 -3.45 -0.26 0.00 -0.44 0.00 0.00 34.13 29.90 2jsx s GLU 80 CO 0.06 0.22 0.50 1.49 0.95 0.00 0.00 175.26 178.47 2jsx h GLU 81 N 6.82 0.19 0.00 -4.83 4.81 -2.09 -3.48 114.58 116.01 2jsx h GLU 81 Ca -0.40 -0.33 0.00 0.00 -0.13 0.00 0.00 59.36 58.50 2jsx h GLU 81 Cb 1.16 0.12 0.00 0.00 0.63 0.00 0.00 28.75 30.66 2jsx h GLU 81 CO 0.74 1.00 0.00 0.94 -0.73 0.00 0.00 179.01 180.97 2jsx n GLN 82 N -3.36 0.00 -0.02 1.92 7.27 -1.26 -4.95 117.38 116.98 2jsx n GLN 82 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 57.00 56.81 2jsx n GLN 82 Cb 1.05 0.00 -0.00 0.00 2.41 0.00 0.00 30.24 33.70 2jsx n GLN 82 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2jsx n GLY 83 N 0.00 -1.83 2.02 1.69 0.00 -1.26 -5.07 105.19 100.74 2jsx n GLY 83 Ca 0.00 -1.32 -0.01 0.00 0.00 0.00 0.00 46.02 44.68 2jsx n GLY 83 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2jsx n GLU 84 N -0.60 -3.49 -5.06 1.61 4.07 -1.26 -5.05 120.64 110.85 2jsx n GLU 84 Ca 0.00 2.71 -0.29 0.00 -0.06 0.00 0.00 57.16 59.52 2jsx n GLU 84 Cb 0.01 -3.53 -0.16 0.00 -0.06 0.00 0.00 31.44 27.70 2jsx n GLU 84 CO 0.00 0.00 0.00 -1.83 -0.06 0.00 0.00 177.13 175.24 2jsx s GLU 85 N -0.98 2.21 -0.43 5.31 -1.05 -1.26 -5.07 118.70 117.43 2jsx s GLU 85 Ca -0.05 -0.77 0.02 0.00 -0.15 0.00 0.00 54.97 54.02 2jsx s GLU 85 Cb 0.00 -1.88 0.13 0.00 -0.44 0.00 0.00 34.13 31.94 2jsx s GLU 85 CO 0.15 0.31 0.22 0.99 0.95 0.00 0.00 175.26 177.87 2jsx s THR 86 N -0.05 1.54 0.00 1.83 2.01 -1.26 -5.03 115.64 114.68 2jsx s THR 86 Ca -0.04 -2.51 0.00 0.00 0.31 0.00 0.00 61.69 59.44 2jsx s THR 86 Cb -0.13 -2.09 0.00 0.00 0.01 0.00 0.00 72.50 70.29 2jsx s THR 86 CO 0.03 -0.84 0.29 -2.65 -0.69 0.00 0.00 174.62 170.76 2jsx n PRO 87 N 3.67 0.00 -0.14 4.92 -0.02 -1.26 -4.57 135.00 137.59 2jsx n PRO 87 Ca 0.07 0.23 0.08 0.00 -2.02 0.00 0.00 63.50 61.86 2jsx n PRO 87 Cb 0.35 -0.93 0.11 0.00 -0.02 0.00 0.00 33.50 33.01 2jsx n PRO 87 CO 0.00 0.00 0.00 2.89 1.98 0.00 0.00 175.50 180.37 2jsx n ARG 88 N -1.20 1.12 -0.40 -0.52 1.85 -1.26 -5.07 116.66 111.18 2jsx n ARG 88 Ca 0.00 -2.22 0.00 0.00 -1.00 0.00 0.00 57.85 54.63 2jsx n ARG 88 Cb 0.00 -1.29 0.00 0.00 -1.05 0.00 0.00 32.46 30.12 2jsx n ARG 88 CO 0.00 0.00 0.00 0.45 -0.01 0.00 0.00 177.63 178.07 2jsx n SER 89 N -1.12 -2.55 0.09 2.89 2.88 -1.26 -4.87 113.62 109.67 2jsx n SER 89 Ca 0.12 0.39 -0.17 0.00 -1.33 0.00 0.00 58.87 57.88 2jsx n SER 89 Cb 0.63 -0.50 -0.14 0.00 -0.75 0.00 0.00 64.21 63.44 2jsx n SER 89 CO 0.00 0.00 0.00 0.45 -1.23 0.00 0.00 175.04 174.26 2jsx h HIS 90 N 0.24 0.53 -3.58 0.66 -0.00 -1.97 -3.45 115.15 107.58 2jsx h HIS 90 Ca 0.00 -0.38 -0.68 0.00 -0.00 0.00 0.00 60.37 59.30 2jsx h HIS 90 Cb 0.11 -0.02 -0.18 0.00 -0.00 0.00 0.00 27.41 27.32 2jsx h HIS 90 CO 0.01 1.35 -0.68 -1.01 -0.00 0.00 0.00 177.93 177.60 2jsx s HIS 91 N -2.63 2.98 -0.39 2.45 3.76 -1.26 -5.05 115.29 115.15 2jsx s HIS 91 Ca -0.07 0.05 -0.28 0.00 -0.15 0.00 0.00 55.06 54.61 2jsx s HIS 91 Cb 0.07 -1.71 -0.01 0.00 1.11 0.00 0.00 32.58 32.03 2jsx s HIS 91 CO 0.88 0.37 1.73 -1.58 -0.85 0.00 0.00 174.74 175.29 2jsx s HIS 92 N -0.86 1.90 -0.84 1.40 2.46 -1.26 -4.92 115.29 113.17 2jsx s HIS 92 Ca 0.13 0.65 -0.26 0.00 0.47 0.00 0.00 55.06 56.06 2jsx s HIS 92 Cb -0.11 -4.16 0.03 0.00 -0.13 0.00 0.00 32.58 28.21 2jsx s HIS 92 CO 0.03 -2.68 1.37 -1.01 -2.47 0.00 0.00 174.74 169.98 2jsx s HIS 93 N 6.92 2.34 -0.14 3.88 3.76 -1.26 -4.93 115.29 125.86 2jsx s HIS 93 Ca 0.74 -0.29 -0.01 0.00 -0.15 0.00 0.00 55.06 55.36 2jsx s HIS 93 Cb -0.19 -4.62 0.04 0.00 1.11 0.00 0.00 32.58 28.91 2jsx s HIS 93 CO 0.32 -2.03 -0.04 -1.58 -0.85 0.00 0.00 174.74 170.55 2jsx s HIS 94 N 5.68 1.42 0.00 1.40 2.46 -1.26 -5.25 115.29 119.73 2jsx s HIS 94 Ca 0.41 -0.83 0.00 0.00 0.47 0.00 0.00 55.06 55.11 2jsx s HIS 94 Cb -0.05 -1.19 0.00 0.00 -0.13 0.00 0.00 32.58 31.21 2jsx s HIS 94 CO 0.06 -0.54 0.49 0.72 -2.47 0.00 0.00 174.74 173.00