#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 1.47 -0.23 1.12 2.46 -1.26 -5.10 115.29 113.75 2jsx s HIS 2 Ca 0.00 -0.80 -0.29 0.00 0.47 0.00 0.00 55.06 54.44 2jsx s HIS 2 Cb 0.00 -1.22 -0.02 0.00 -0.13 0.00 0.00 32.58 31.21 2jsx s HIS 2 CO 0.00 -0.53 1.56 0.99 -2.47 0.00 0.00 174.74 174.29 2jsx s THR 3 N 1.71 3.77 -1.14 0.89 2.01 -1.26 -4.92 115.64 116.71 2jsx s THR 3 Ca 0.04 0.87 -0.09 0.00 0.31 0.00 0.00 61.69 62.81 2jsx s THR 3 Cb -0.13 -3.78 0.26 0.00 0.01 0.00 0.00 72.50 68.85 2jsx s THR 3 CO -0.08 -0.33 1.30 0.59 -0.69 0.00 0.00 174.62 175.42 2jsx n ASN 4 N 8.32 5.65 -4.93 3.53 3.02 -1.26 -4.97 115.26 124.62 2jsx n ASN 4 Ca 0.18 -3.12 -0.22 0.00 -0.03 0.00 0.00 54.58 51.39 2jsx n ASN 4 Cb 0.45 -1.39 0.00 0.00 -0.61 0.00 0.00 39.78 38.23 2jsx n ASN 4 CO 0.00 0.00 0.00 -1.66 -2.62 0.00 0.00 177.26 172.98 2jsx s TRP 5 N -1.06 1.99 -0.22 3.10 -2.14 -1.26 -4.91 118.94 114.45 2jsx s TRP 5 Ca 0.33 -0.67 -0.04 0.00 2.66 0.00 0.00 56.10 58.38 2jsx s TRP 5 Cb -0.04 -2.10 -0.01 0.00 -3.10 0.00 0.00 33.47 28.21 2jsx s TRP 5 CO -0.02 -0.53 -0.02 1.14 -2.66 0.00 0.00 176.95 174.86 2jsx s GLN 6 N -4.33 3.46 -0.21 3.25 -2.07 -0.51 -4.97 119.66 114.28 2jsx s GLN 6 Ca 0.47 -0.59 -0.14 0.00 -1.82 0.00 0.00 55.36 53.28 2jsx s GLN 6 Cb -0.04 -3.04 -0.04 0.00 -1.09 0.00 0.00 33.01 28.80 2jsx s GLN 6 CO 0.29 -0.13 0.33 0.14 -1.32 0.00 0.00 175.29 174.59 2jsx s VAL 7 N 1.35 5.24 -0.02 3.63 -7.23 -1.26 -2.56 120.40 119.55 2jsx s VAL 7 Ca 0.04 0.56 0.07 0.00 -1.81 0.00 0.00 61.98 60.84 2jsx s VAL 7 Cb -0.14 -3.66 -0.02 0.00 0.56 0.00 0.00 36.38 33.11 2jsx s VAL 7 CO -0.01 0.28 -0.23 0.00 -0.31 0.00 0.00 175.10 174.83 2jsx s SER 9 N -0.52 5.72 -0.07 0.00 0.15 -0.38 -0.38 113.70 118.22 2jsx s SER 9 Ca 0.08 0.06 0.02 0.00 0.70 0.00 0.00 55.95 56.81 2jsx s SER 9 Cb -0.09 -1.60 0.01 0.00 -1.71 0.00 0.00 66.02 62.64 2jsx s SER 9 CO -0.01 0.18 -0.12 -0.76 1.20 0.00 0.00 173.24 173.73 2jsx s LEU 10 N -2.38 1.61 -0.53 3.45 1.43 0.14 0.14 118.68 122.54 2jsx s LEU 10 Ca 0.30 -0.29 -0.17 0.00 -1.03 0.00 0.00 54.13 52.93 2jsx s LEU 10 Cb -0.12 -0.82 0.10 0.00 0.03 0.00 0.00 46.19 45.38 2jsx s LEU 10 CO 0.23 0.02 0.56 -0.69 0.23 0.00 0.00 176.35 176.69 2jsx s VAL 11 N 0.74 5.05 -0.35 -1.59 1.01 0.18 -1.03 120.40 124.41 2jsx s VAL 11 Ca -0.13 -1.07 -0.14 0.00 0.00 0.00 0.00 61.98 60.64 2jsx s VAL 11 Cb -0.16 -4.33 -0.01 0.00 0.00 0.00 0.00 36.38 31.89 2jsx s VAL 11 CO 0.03 -0.86 0.29 -0.69 0.00 0.00 0.00 175.10 173.86 2jsx s VAL 12 N 2.10 5.24 -0.20 2.92 1.01 0.19 -0.57 120.40 131.11 2jsx s VAL 12 Ca 0.08 -0.21 -0.22 0.00 0.00 0.00 0.00 61.98 61.63 2jsx s VAL 12 Cb -0.25 -3.78 -0.02 0.00 0.00 0.00 0.00 36.38 32.32 2jsx s VAL 12 CO 0.06 -0.09 0.68 -1.10 0.00 0.00 0.00 175.10 174.66 2jsx s GLN 13 N 1.81 4.22 0.20 2.72 -0.21 0.11 -0.69 119.66 127.82 2jsx s GLN 13 Ca 0.08 0.71 -0.07 0.00 0.02 0.00 0.00 55.36 56.10 2jsx s GLN 13 Cb -0.17 -3.59 -0.02 0.00 1.00 0.00 0.00 33.01 30.23 2jsx s GLN 13 CO 0.11 -0.28 0.27 0.00 -2.12 0.00 0.00 175.29 173.27 2jsx s ALA 14 N 2.05 0.44 -0.09 6.09 0.00 -0.97 -0.15 121.76 129.13 2jsx s ALA 14 Ca 0.31 -1.25 -0.30 0.00 0.00 0.00 0.00 51.96 50.73 2jsx s ALA 14 Cb -0.16 1.14 -0.08 0.00 0.00 0.00 0.00 23.12 24.02 2jsx s ALA 14 CO 0.10 -0.68 2.09 1.63 0.00 0.00 0.00 175.76 178.90 2jsx n LYS 15 N -0.28 2.38 0.24 0.00 4.01 -0.79 -4.72 118.16 119.00 2jsx n LYS 15 Ca -0.02 0.79 0.10 0.00 -0.51 0.00 0.00 58.31 58.67 2jsx n LYS 15 Cb 0.64 -3.07 0.63 0.00 -0.51 0.00 0.00 35.03 32.72 2jsx n LYS 15 CO 0.00 0.00 0.00 0.77 -1.11 0.00 0.00 177.40 177.06 2jsx h SER 16 N 12.51 0.00 0.74 4.39 0.02 -1.88 0.31 113.55 129.64 2jsx h SER 16 Ca -0.45 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.50 2jsx h SER 16 Cb 1.25 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.79 2jsx h SER 16 CO 0.95 0.16 -0.32 -1.84 -1.14 0.00 0.00 176.83 174.64 2jsx n GLU 17 N -3.88 0.04 -0.25 3.45 0.28 -1.26 -3.39 120.64 115.62 2jsx n GLU 17 Ca -0.02 0.02 0.07 0.00 -0.16 0.00 0.00 57.16 57.06 2jsx n GLU 17 Cb 0.26 -1.53 0.18 0.00 1.43 0.00 0.00 31.44 31.77 2jsx n GLU 17 CO 0.00 0.00 0.00 -2.13 -0.16 0.00 0.00 177.13 174.84 2jsx n ARG 18 N -1.59 2.71 -0.07 3.44 0.63 0.03 -4.67 116.66 117.14 2jsx n ARG 18 Ca 0.06 -2.37 0.01 0.00 -0.92 0.00 0.00 57.85 54.62 2jsx n ARG 18 Cb 0.35 -1.50 0.30 0.00 0.45 0.00 0.00 32.46 32.06 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 1.44 1.18 -0.44 5.15 2.04 -1.39 -1.07 117.51 124.42 2jsx h ILE 19 Ca 0.00 -0.53 -0.13 0.00 1.00 0.00 0.00 64.86 65.20 2jsx h ILE 19 Cb 1.03 0.59 -0.01 0.00 -0.74 0.00 0.00 36.82 37.68 2jsx h ILE 19 CO 0.09 0.21 -0.24 0.28 0.00 0.00 0.00 178.15 178.49 2jsx h SER 20 N 0.69 0.93 0.24 1.72 0.02 -1.86 0.43 113.55 115.72 2jsx h SER 20 Ca 0.17 -0.36 -0.01 0.00 -0.84 0.00 0.00 61.79 60.75 2jsx h SER 20 Cb 0.12 -0.26 0.00 0.00 0.14 0.00 0.00 62.40 62.40 2jsx h SER 20 CO -0.02 1.12 -0.11 -0.78 -1.14 0.00 0.00 176.83 175.90 2jsx h ASP 21 N 0.78 -0.27 -0.35 3.07 3.58 -1.72 -2.41 116.42 119.09 2jsx h ASP 21 Ca 0.10 -0.05 -0.13 0.00 0.42 0.00 0.00 57.03 57.37 2jsx h ASP 21 Cb 0.79 0.07 -0.01 0.00 1.72 0.00 0.00 39.33 41.90 2jsx h ASP 21 CO 0.07 -0.12 -0.25 0.40 -2.88 0.00 0.00 179.24 176.45 2jsx h ILE 22 N -0.40 1.27 -0.20 2.25 2.04 -1.06 -2.81 117.51 118.61 2jsx h ILE 22 Ca -0.03 -1.40 -0.04 0.00 1.00 0.00 0.00 64.86 64.39 2jsx h ILE 22 Cb 0.30 1.22 -0.01 0.00 -0.74 0.00 0.00 36.82 37.59 2jsx h ILE 22 CO 0.05 0.47 -0.06 -1.28 0.00 0.00 0.00 178.15 177.33 2jsx h SER 23 N 0.74 0.29 -0.24 1.72 0.87 -0.07 0.63 113.55 117.49 2jsx h SER 23 Ca 0.09 -0.05 -0.19 0.00 -1.23 0.00 0.00 61.79 60.42 2jsx h SER 23 Cb 0.80 -0.07 0.00 0.00 -0.44 0.00 0.00 62.40 62.68 2jsx h SER 23 CO 0.07 0.39 -0.57 0.74 -0.53 0.00 0.00 176.83 176.93 2jsx h THR 24 N 0.30 1.28 0.29 2.23 2.02 -1.19 -0.26 112.91 117.58 2jsx h THR 24 Ca 0.07 -1.76 -0.01 0.00 0.77 0.00 0.00 66.41 65.48 2jsx h THR 24 Cb 0.30 1.67 -0.00 0.00 -1.74 0.00 0.00 68.15 68.38 2jsx h THR 24 CO 0.01 0.57 -0.17 1.56 0.37 0.00 0.00 175.52 177.87 2jsx h GLN 25 N 0.64 -0.42 -0.33 6.66 7.50 -1.13 -2.75 115.11 125.28 2jsx h GLN 25 Ca 0.01 0.03 -0.05 0.00 0.50 0.00 0.00 58.65 59.14 2jsx h GLN 25 Cb 1.17 0.09 -0.02 0.00 0.05 0.00 0.00 27.48 28.78 2jsx h GLN 25 CO 0.12 -0.28 -0.01 -0.07 -1.50 0.00 0.00 178.83 177.09 2jsx h LEU 26 N -0.43 0.48 -1.25 1.46 3.38 -0.76 -1.66 115.31 116.52 2jsx h LEU 26 Ca -0.03 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.85 2jsx h LEU 26 Cb 0.35 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.98 2jsx h LEU 26 CO 0.04 0.56 0.00 -1.13 0.09 0.00 0.00 178.44 178.00 2jsx h ASN 27 N 0.49 0.00 0.06 -0.43 -0.73 -0.97 -3.08 115.58 110.92 2jsx h ASN 27 Ca 0.10 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.27 2jsx h ASN 27 Cb 0.34 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.93 2jsx h ASN 27 CO 0.01 0.00 -0.12 0.00 -0.37 0.00 0.00 177.43 176.95 2jsx n ALA 28 N -2.00 2.79 -2.31 1.57 0.00 -0.62 -4.78 120.51 115.16 2jsx n ALA 28 Ca 0.01 -0.49 -0.34 0.00 0.00 0.00 0.00 53.44 52.62 2jsx n ALA 28 Cb 0.28 -1.07 -0.06 0.00 0.00 0.00 0.00 19.45 18.61 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 -2.19 3.52 -0.27 0.00 0.08 -1.16 -4.99 117.98 112.98 2jsx s PHE 29 Ca 0.31 1.07 -0.28 0.00 0.12 0.00 0.00 56.93 58.15 2jsx s PHE 29 Cb 0.20 -2.40 -0.05 0.00 -0.57 0.00 0.00 43.02 40.21 2jsx s PHE 29 CO 0.40 0.32 2.16 -2.14 -0.10 0.00 0.00 175.22 175.87 2jsx s PRO 30 N -2.36 3.05 0.00 0.24 0.02 -1.26 -1.49 135.00 133.21 2jsx s PRO 30 Ca 0.44 1.85 0.00 0.00 0.02 0.00 0.00 61.00 63.30 2jsx s PRO 30 Cb -0.13 -4.37 0.00 0.00 0.02 0.00 0.00 34.50 30.02 2jsx s PRO 30 CO 0.20 -2.19 0.00 0.41 -0.33 0.00 0.00 177.00 175.09 2jsx n GLY 31 N 5.73 0.75 3.38 0.52 0.00 -1.26 -4.93 105.19 109.38 2jsx n GLY 31 Ca 0.29 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.97 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 0.77 0.38 -0.09 0.00 2.12 -0.42 -4.16 118.70 117.30 2jsx s GLU 33 Ca -0.03 -0.02 -0.28 0.00 0.36 0.00 0.00 54.97 55.00 2jsx s GLU 33 Cb -0.15 0.17 -0.02 0.00 0.26 0.00 0.00 34.13 34.39 2jsx s GLU 33 CO 0.02 -0.08 0.92 0.08 -0.54 0.00 0.00 175.26 175.65 2jsx s VAL 34 N -0.60 4.86 -0.15 3.70 1.01 -1.26 -0.23 120.40 127.73 2jsx s VAL 34 Ca -0.07 1.87 -0.11 0.00 0.00 0.00 0.00 61.98 63.67 2jsx s VAL 34 Cb -0.04 -4.24 -0.04 0.00 0.00 0.00 0.00 36.38 32.06 2jsx s VAL 34 CO 0.01 0.08 -0.17 0.00 0.00 0.00 0.00 175.10 175.02 2jsx n ALA 35 N 4.61 0.51 -3.63 5.51 0.00 0.10 -4.92 120.51 122.70 2jsx n ALA 35 Ca 0.06 -0.47 -0.30 0.00 0.00 0.00 0.00 53.44 52.73 2jsx n ALA 35 Cb 0.50 -0.02 -0.17 0.00 0.00 0.00 0.00 19.45 19.76 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 -2.31 1.74 -0.35 0.00 1.01 -1.18 -5.01 120.40 114.30 2jsx s VAL 36 Ca -0.17 -0.79 -0.00 0.00 0.00 0.00 0.00 61.98 61.01 2jsx s VAL 36 Cb 0.03 -1.56 0.09 0.00 0.00 0.00 0.00 36.38 34.93 2jsx s VAL 36 CO 0.26 0.49 0.09 -0.94 0.00 0.00 0.00 175.10 175.00 2jsx s SER 37 N 0.87 4.98 -0.71 3.32 1.04 -1.26 -0.35 113.70 121.59 2jsx s SER 37 Ca -0.08 -1.85 -0.16 0.00 0.48 0.00 0.00 55.95 54.34 2jsx s SER 37 Cb -0.15 -1.73 0.17 0.00 0.10 0.00 0.00 66.02 64.41 2jsx s SER 37 CO -0.01 -0.41 0.69 -0.62 0.98 0.00 0.00 173.24 173.88 2jsx s ASP 38 N 1.38 6.48 0.16 7.02 -1.08 0.63 -4.93 116.67 126.33 2jsx s ASP 38 Ca 0.05 -2.18 -0.16 0.00 -0.52 0.00 0.00 52.55 49.75 2jsx s ASP 38 Cb -0.21 -2.24 0.07 0.00 -1.46 0.00 0.00 42.92 39.09 2jsx s ASP 38 CO -0.05 -0.78 1.76 0.00 0.52 0.00 0.00 175.17 176.63 2jsx h ALA 39 N 8.42 0.46 -0.69 3.66 0.00 -1.89 -0.65 119.26 128.56 2jsx h ALA 39 Ca -0.08 0.04 0.11 0.00 0.00 0.00 0.00 54.91 54.98 2jsx h ALA 39 Cb 1.07 -0.00 -0.08 0.00 0.00 0.00 0.00 17.79 18.77 2jsx h ALA 39 CO 0.92 -0.23 0.29 -1.00 0.00 0.00 0.00 179.25 179.23 2jsx h PRO 40 N 0.32 0.45 0.00 0.00 0.13 -1.91 -2.73 132.00 128.26 2jsx h PRO 40 Ca 0.17 -0.03 -0.12 0.00 -0.87 0.00 0.00 66.00 65.15 2jsx h PRO 40 Cb 0.13 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 31.14 2jsx h PRO 40 CO -0.16 0.30 -1.35 0.43 -0.23 0.00 0.00 178.00 176.99 2jsx n SER 41 N -4.97 0.81 0.00 1.44 7.64 -1.22 -4.96 113.62 112.37 2jsx n SER 41 Ca 0.11 0.34 0.00 0.00 1.01 0.00 0.00 58.87 60.34 2jsx n SER 41 Cb 0.33 0.32 0.00 0.00 -1.01 0.00 0.00 64.21 63.85 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 1.34 0.98 3.59 0.23 0.00 -0.36 -4.95 105.19 106.02 2jsx n GLY 42 Ca -0.07 -0.46 -0.36 0.00 0.00 0.00 0.00 46.02 45.13 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 -1.67 3.92 -0.28 1.61 -0.21 -0.54 -2.29 119.66 120.20 2jsx s GLN 43 Ca 0.00 -0.35 -0.02 0.00 0.02 0.00 0.00 55.36 55.01 2jsx s GLN 43 Cb 0.00 -3.38 0.04 0.00 1.00 0.00 0.00 33.01 30.68 2jsx s GLN 43 CO 0.00 0.06 -0.02 -0.51 -2.12 0.00 0.00 175.29 172.70 2jsx s LEU 44 N 0.99 3.67 -0.30 2.90 1.43 0.13 -0.27 118.68 127.23 2jsx s LEU 44 Ca 0.05 -1.12 -0.21 0.00 -1.03 0.00 0.00 54.13 51.82 2jsx s LEU 44 Cb -0.14 -1.70 -0.01 0.00 0.03 0.00 0.00 46.19 44.37 2jsx s LEU 44 CO 0.03 -0.22 0.67 -0.63 0.23 0.00 0.00 176.35 176.44 2jsx s ILE 45 N 1.28 4.91 -0.07 -0.59 -1.09 0.52 -0.63 121.20 125.54 2jsx s ILE 45 Ca -0.03 0.97 0.04 0.00 -2.23 0.00 0.00 60.65 59.40 2jsx s ILE 45 Cb -0.19 -4.03 -0.02 0.00 -1.58 0.00 0.00 42.46 36.65 2jsx s ILE 45 CO -0.02 -0.15 -0.18 -0.69 -1.23 0.00 0.00 174.94 172.67 2jsx s VAL 46 N 2.68 2.66 -0.16 2.92 1.01 -0.20 0.01 120.40 129.33 2jsx s VAL 46 Ca 0.27 -0.85 -0.01 0.00 0.00 0.00 0.00 61.98 61.39 2jsx s VAL 46 Cb -0.15 -2.03 -0.01 0.00 0.00 0.00 0.00 36.38 34.19 2jsx s VAL 46 CO 0.11 0.57 -0.11 -0.69 0.00 0.00 0.00 175.10 174.98 2jsx s VAL 47 N -0.33 3.09 -0.22 2.92 1.01 0.68 0.28 120.40 127.83 2jsx s VAL 47 Ca 0.02 -0.63 0.01 0.00 0.00 0.00 0.00 61.98 61.38 2jsx s VAL 47 Cb -0.13 -2.33 0.06 0.00 0.00 0.00 0.00 36.38 33.98 2jsx s VAL 47 CO 0.02 0.50 -0.06 -0.69 0.00 0.00 0.00 175.10 174.87 2jsx s VAL 48 N 0.69 1.52 -0.21 2.92 1.01 0.49 -1.30 120.40 125.53 2jsx s VAL 48 Ca -0.05 -1.13 -0.04 0.00 0.00 0.00 0.00 61.98 60.75 2jsx s VAL 48 Cb -0.15 -1.74 -0.02 0.00 0.00 0.00 0.00 36.38 34.47 2jsx s VAL 48 CO 0.02 -0.03 -0.03 -1.83 0.00 0.00 0.00 175.10 173.23 2jsx s GLU 49 N 1.41 3.48 0.06 2.72 1.03 -1.01 -1.01 118.70 125.39 2jsx s GLU 49 Ca -0.04 -0.58 0.02 0.00 0.03 0.00 0.00 54.97 54.39 2jsx s GLU 49 Cb -0.18 -3.03 -0.03 0.00 -0.80 0.00 0.00 34.13 30.09 2jsx s GLU 49 CO -0.07 -0.09 -0.08 0.00 -1.33 0.00 0.00 175.26 173.69 2jsx s ALA 50 N 1.23 0.73 -0.14 -0.84 0.00 -1.06 -4.79 121.76 116.89 2jsx s ALA 50 Ca 0.03 -0.96 -0.24 0.00 0.00 0.00 0.00 51.96 50.79 2jsx s ALA 50 Cb -0.14 0.08 -0.21 0.00 0.00 0.00 0.00 23.12 22.84 2jsx s ALA 50 CO -0.00 -0.08 0.59 1.49 0.00 0.00 0.00 175.76 177.76 2jsx h GLU 51 N 3.99 0.00 -6.49 0.00 4.81 -1.91 -1.34 114.58 113.64 2jsx h GLU 51 Ca -0.36 0.00 -0.53 0.00 -0.13 0.00 0.00 59.36 58.34 2jsx h GLU 51 Cb 1.19 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.54 2jsx h GLU 51 CO 0.48 0.85 -0.07 -0.51 -0.73 0.00 0.00 179.01 179.03 2jsx s ASP 52 N -6.18 6.67 0.16 1.04 1.11 -1.26 -4.48 116.67 113.73 2jsx s ASP 52 Ca -0.17 1.01 -0.15 0.00 0.18 0.00 0.00 52.55 53.41 2jsx s ASP 52 Cb -0.02 -2.26 0.10 0.00 1.07 0.00 0.00 42.92 41.81 2jsx s ASP 52 CO 0.58 -0.09 1.74 -1.28 1.18 0.00 0.00 175.17 177.29 2jsx h SER 53 N 2.53 0.08 -0.63 0.27 0.87 -2.00 -1.84 113.55 112.84 2jsx h SER 53 Ca -0.47 0.06 -0.08 0.00 -1.23 0.00 0.00 61.79 60.07 2jsx h SER 53 Cb 1.17 0.06 -0.02 0.00 -0.44 0.00 0.00 62.40 63.17 2jsx h SER 53 CO 0.68 0.08 0.09 -0.08 -0.53 0.00 0.00 176.83 177.07 2jsx h GLU 54 N 0.25 1.05 -0.70 2.24 4.81 -1.99 0.28 114.58 120.53 2jsx h GLU 54 Ca 0.19 -0.29 -0.03 0.00 -0.13 0.00 0.00 59.36 59.10 2jsx h GLU 54 Cb 0.20 -0.12 -0.03 0.00 0.63 0.00 0.00 28.75 29.42 2jsx h GLU 54 CO -0.22 0.99 0.33 1.15 -0.73 0.00 0.00 179.01 180.53 2jsx h THR 55 N 0.96 1.22 0.02 0.32 2.02 -1.90 -0.98 112.91 114.58 2jsx h THR 55 Ca 0.19 -0.63 -0.00 0.00 0.77 0.00 0.00 66.41 66.74 2jsx h THR 55 Cb 0.45 0.33 0.00 0.00 -1.74 0.00 0.00 68.15 67.20 2jsx h THR 55 CO 0.02 0.26 -0.01 0.25 0.37 0.00 0.00 175.52 176.41 2jsx h LEU 56 N 0.98 -0.02 0.05 2.58 5.85 -0.46 -2.93 115.31 121.36 2jsx h LEU 56 Ca 0.24 -0.33 0.03 0.00 0.84 0.00 0.00 57.88 58.65 2jsx h LEU 56 Cb 0.10 0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.10 2jsx h LEU 56 CO -0.03 0.32 -0.27 0.40 -0.34 0.00 0.00 178.44 178.52 2jsx h ILE 57 N -0.37 0.40 -0.73 4.05 2.04 -0.53 0.28 117.51 122.64 2jsx h ILE 57 Ca -0.00 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.84 2jsx h ILE 57 Cb 0.35 0.40 -0.03 0.00 -0.74 0.00 0.00 36.82 36.80 2jsx h ILE 57 CO 0.00 0.00 0.39 1.56 0.00 0.00 0.00 178.15 180.10 2jsx h GLN 58 N -0.44 1.02 -0.22 2.37 1.08 -1.27 0.29 115.11 117.93 2jsx h GLN 58 Ca 0.05 -0.12 -0.19 0.00 -1.45 0.00 0.00 58.65 56.94 2jsx h GLN 58 Cb 0.50 -0.20 0.00 0.00 -0.05 0.00 0.00 27.48 27.74 2jsx h GLN 58 CO -0.20 0.75 -0.63 1.15 -0.95 0.00 0.00 178.83 178.95 2jsx h THR 59 N 1.02 1.29 -0.57 -0.54 2.02 -1.28 -1.68 112.91 113.17 2jsx h THR 59 Ca 0.26 -1.84 -0.06 0.00 0.77 0.00 0.00 66.41 65.54 2jsx h THR 59 Cb 0.05 1.78 -0.03 0.00 -1.74 0.00 0.00 68.15 68.21 2jsx h THR 59 CO -0.04 0.59 0.13 0.40 0.37 0.00 0.00 175.52 176.97 2jsx h ILE 60 N 0.57 1.24 -0.30 3.11 2.04 -0.33 -2.14 117.51 121.70 2jsx h ILE 60 Ca -0.01 -0.86 -0.07 0.00 1.00 0.00 0.00 64.86 64.92 2jsx h ILE 60 Cb 1.23 0.66 -0.02 0.00 -0.74 0.00 0.00 36.82 37.96 2jsx h ILE 60 CO 0.13 0.32 -0.12 -0.08 0.00 0.00 0.00 178.15 178.40 2jsx h GLU 61 N 0.85 0.50 -0.78 2.37 4.81 -0.73 -1.76 114.58 119.84 2jsx h GLU 61 Ca 0.18 -0.14 0.05 0.00 -0.13 0.00 0.00 59.36 59.32 2jsx h GLU 61 Cb 0.32 -0.05 -0.06 0.00 0.63 0.00 0.00 28.75 29.59 2jsx h GLU 61 CO 0.00 0.62 0.47 0.77 -0.73 0.00 0.00 179.01 180.15 2jsx h SER 62 N 0.46 0.74 -0.82 1.04 0.02 -0.65 0.72 113.55 115.07 2jsx h SER 62 Ca 0.09 0.02 -0.04 0.00 -0.84 0.00 0.00 61.79 61.02 2jsx h SER 62 Cb 0.49 -0.14 -0.04 0.00 0.14 0.00 0.00 62.40 62.86 2jsx h SER 62 CO 0.03 0.48 0.37 0.58 -1.14 0.00 0.00 176.83 177.15 2jsx h VAL 63 N 0.88 1.26 0.00 2.27 2.07 -1.14 -1.81 116.25 119.77 2jsx h VAL 63 Ca 0.34 -0.76 -0.01 0.00 0.82 0.00 0.00 66.70 67.09 2jsx h VAL 63 Cb 0.14 0.24 -0.00 0.00 -1.52 0.00 0.00 31.29 30.15 2jsx h VAL 63 CO -0.16 0.32 -0.03 0.03 0.02 0.00 0.00 177.57 177.75 2jsx h ARG 64 N 1.17 0.00 -0.54 1.57 3.08 -0.32 -2.66 114.38 116.69 2jsx h ARG 64 Ca 0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.33 2jsx h ARG 64 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.21 2jsx h ARG 64 CO -0.03 0.03 0.00 0.09 -1.07 0.00 0.00 179.97 178.99 2jsx n ASN 65 N -3.13 2.56 -4.79 7.04 3.02 0.11 -4.85 115.26 115.23 2jsx n ASN 65 Ca 0.01 -2.19 -0.39 0.00 -0.03 0.00 0.00 54.58 51.99 2jsx n ASN 65 Cb 0.34 -0.39 -0.06 0.00 -0.61 0.00 0.00 39.78 39.07 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 -1.65 4.75 0.08 2.41 1.01 -1.01 -5.00 120.40 121.00 2jsx s VAL 66 Ca 0.26 1.30 -0.31 0.00 0.00 0.00 0.00 61.98 63.23 2jsx s VAL 66 Cb 0.16 -3.94 -0.16 0.00 0.00 0.00 0.00 36.38 32.44 2jsx s VAL 66 CO 0.14 0.50 1.64 -0.33 0.00 0.00 0.00 175.10 177.05 2jsx h GLU 67 N 4.90 -0.69 0.00 2.72 4.39 -1.90 -2.49 114.58 121.51 2jsx h GLU 67 Ca -0.48 0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.27 2jsx h GLU 67 Cb 1.21 0.16 0.00 0.00 -0.10 0.00 0.00 28.75 30.02 2jsx h GLU 67 CO 0.66 -0.46 0.00 0.41 -1.16 0.00 0.00 179.01 178.46 2jsx n GLY 68 N -1.42 -0.97 3.73 -3.84 0.00 -1.26 -4.81 105.19 96.62 2jsx n GLY 68 Ca -0.11 -0.06 -0.41 0.00 0.00 0.00 0.00 46.02 45.44 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 -2.00 4.34 -0.20 1.61 1.01 -0.94 -1.88 120.40 122.35 2jsx s VAL 69 Ca 0.15 2.03 -0.17 0.00 0.00 0.00 0.00 61.98 63.99 2jsx s VAL 69 Cb 0.07 -4.30 -0.07 0.00 0.00 0.00 0.00 36.38 32.08 2jsx s VAL 69 CO 0.11 0.35 -0.32 0.18 0.00 0.00 0.00 175.10 175.42 2jsx n LEU 70 N 2.46 1.93 -3.73 3.92 4.77 0.79 -4.97 117.00 122.17 2jsx n LEU 70 Ca 0.01 0.36 -0.12 0.00 -0.03 0.00 0.00 56.01 56.23 2jsx n LEU 70 Cb 0.48 -0.77 -0.13 0.00 -2.33 0.00 0.00 43.42 40.67 2jsx n LEU 70 CO 0.51 -0.10 -0.11 0.00 -1.33 0.00 0.00 177.39 176.36 2jsx s ALA 71 N -2.80 -0.59 -0.28 -1.18 0.00 -0.85 -5.00 121.76 111.06 2jsx s ALA 71 Ca -0.30 1.01 -0.07 0.00 0.00 0.00 0.00 51.96 52.60 2jsx s ALA 71 Cb 0.06 -0.63 0.00 0.00 0.00 0.00 0.00 23.12 22.55 2jsx s ALA 71 CO 0.43 -0.20 0.07 0.08 0.00 0.00 0.00 175.76 176.14 2jsx s VAL 72 N 1.18 3.98 -0.21 0.00 1.01 -1.26 0.04 120.40 125.14 2jsx s VAL 72 Ca -0.09 -0.59 -0.09 0.00 0.00 0.00 0.00 61.98 61.21 2jsx s VAL 72 Cb -0.10 -3.00 -0.05 0.00 0.00 0.00 0.00 36.38 33.23 2jsx s VAL 72 CO -0.08 0.15 0.12 -0.55 0.00 0.00 0.00 175.10 174.74 2jsx s SER 73 N 1.52 6.00 -0.25 3.32 0.15 0.27 -4.94 113.70 119.77 2jsx s SER 73 Ca 0.03 0.14 -0.23 0.00 0.70 0.00 0.00 55.95 56.60 2jsx s SER 73 Cb -0.17 -2.06 -0.01 0.00 -1.71 0.00 0.00 66.02 62.08 2jsx s SER 73 CO 0.02 0.14 0.77 -0.22 1.20 0.00 0.00 173.24 175.15 2jsx s LEU 74 N 0.61 4.07 -0.69 3.45 0.20 -1.26 -0.65 118.68 124.42 2jsx s LEU 74 Ca 0.07 0.93 -0.03 0.00 0.69 0.00 0.00 54.13 55.79 2jsx s LEU 74 Cb -0.12 -3.08 0.18 0.00 -0.43 0.00 0.00 46.19 42.73 2jsx s LEU 74 CO 0.01 -0.47 0.52 -0.69 -0.29 0.00 0.00 176.35 175.43 2jsx s VAL 75 N 2.74 3.89 0.00 1.68 1.01 0.12 -4.64 120.40 125.20 2jsx s VAL 75 Ca 0.32 -3.18 0.00 0.00 0.00 0.00 0.00 61.98 59.12 2jsx s VAL 75 Cb -0.15 -3.50 0.00 0.00 0.00 0.00 0.00 36.38 32.73 2jsx s VAL 75 CO 0.08 -0.93 0.00 0.00 0.00 0.00 0.00 175.10 174.25 2jsx n TYR 76 N 3.21 -1.05 -3.57 5.22 9.36 -1.26 -1.25 117.16 127.81 2jsx n TYR 76 Ca 0.11 0.00 -0.16 0.00 3.32 0.00 0.00 57.90 61.17 2jsx n TYR 76 Cb 0.38 0.39 -0.06 0.00 -0.63 0.00 0.00 39.34 39.41 2jsx n TYR 76 CO 0.00 0.00 0.00 -1.01 0.22 0.00 0.00 176.86 176.07 2jsx s HIS 77 N -0.77 -0.50 0.02 2.98 3.76 -1.26 -5.05 115.29 114.46 2jsx s HIS 77 Ca 0.00 0.75 -0.18 0.00 -0.15 0.00 0.00 55.06 55.48 2jsx s HIS 77 Cb 0.00 0.34 -0.27 0.00 1.11 0.00 0.00 32.58 33.76 2jsx s HIS 77 CO 0.00 -0.59 1.08 0.37 -0.85 0.00 0.00 174.74 174.74 2jsx h GLN 78 N 3.03 0.51 0.00 1.40 5.75 -2.00 -3.40 115.11 120.39 2jsx h GLN 78 Ca -0.29 -0.64 0.00 0.00 -0.15 0.00 0.00 58.65 57.57 2jsx h GLN 78 Cb 1.18 0.20 0.00 0.00 1.07 0.00 0.00 27.48 29.93 2jsx h GLN 78 CO 0.40 1.26 -0.43 1.04 -2.65 0.00 0.00 178.83 178.45 2jsx n GLN 79 N -4.00 3.02 -2.69 1.69 1.13 -1.26 -4.91 117.38 110.35 2jsx n GLN 79 Ca -0.12 0.00 -0.43 0.00 -1.94 0.00 0.00 57.00 54.50 2jsx n GLN 79 Cb 0.84 -0.66 0.00 0.00 0.11 0.00 0.00 30.24 30.54 2jsx n GLN 79 CO 0.00 0.00 0.00 0.39 -1.44 0.00 0.00 177.06 176.01 2jsx n GLU 80 N -0.92 3.44 0.14 -1.09 -0.58 -1.26 -4.63 120.64 115.74 2jsx n GLU 80 Ca 0.00 -3.68 -0.24 0.00 -0.42 0.00 0.00 57.16 52.81 2jsx n GLU 80 Cb 0.00 -3.03 -0.16 0.00 -0.57 0.00 0.00 31.44 27.69 2jsx n GLU 80 CO 0.00 0.00 0.00 1.05 -0.48 0.00 0.00 177.13 177.70 2jsx h GLU 81 N 6.63 0.52 0.17 3.49 4.11 -1.91 -3.35 114.58 124.24 2jsx h GLU 81 Ca 0.36 -0.89 -0.30 0.00 0.07 0.00 0.00 59.36 58.60 2jsx h GLU 81 Cb 0.78 0.33 0.01 0.00 0.50 0.00 0.00 28.75 30.37 2jsx h GLU 81 CO 1.40 1.42 -1.45 1.96 0.07 0.00 0.00 179.01 182.42 2jsx h GLN 82 N 0.14 0.36 0.00 1.06 4.20 -2.00 -3.51 115.11 115.36 2jsx h GLN 82 Ca -0.26 -0.61 0.00 0.00 0.06 0.00 0.00 58.65 57.83 2jsx h GLN 82 Cb 2.16 0.23 0.00 0.00 0.30 0.00 0.00 27.48 30.17 2jsx h GLN 82 CO 0.27 1.29 0.00 0.41 -0.67 0.00 0.00 178.83 180.13 2jsx n GLY 83 N 1.77 0.75 0.00 3.46 0.00 -1.26 -4.88 105.19 105.03 2jsx n GLY 83 Ca -0.22 -1.78 0.04 0.00 0.00 0.00 0.00 46.02 44.07 2jsx n GLY 83 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2jsx n GLU 84 N 0.00 3.18 -1.80 1.61 1.02 -1.26 -4.70 120.64 118.69 2jsx n GLU 84 Ca 0.00 -0.02 -0.42 0.00 -0.02 0.00 0.00 57.16 56.70 2jsx n GLU 84 Cb 0.00 -0.99 -0.02 0.00 -0.02 0.00 0.00 31.44 30.41 2jsx n GLU 84 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 2jsx s GLU 85 N -2.03 4.14 -0.23 3.49 8.01 -1.26 -5.00 118.70 125.83 2jsx s GLU 85 Ca 0.02 2.54 -0.04 0.00 0.01 0.00 0.00 54.97 57.50 2jsx s GLU 85 Cb 0.07 -3.05 0.08 0.00 -4.31 0.00 0.00 34.13 26.91 2jsx s GLU 85 CO 0.37 -0.63 0.09 -0.08 0.01 0.00 0.00 175.26 175.02 2jsx s THR 86 N 0.30 0.13 0.81 3.63 -1.32 -1.26 -5.12 115.64 112.81 2jsx s THR 86 Ca 0.66 -0.54 -0.08 0.00 -1.21 0.00 0.00 61.69 60.51 2jsx s THR 86 Cb -0.47 -0.89 0.14 0.00 -1.51 0.00 0.00 72.50 69.77 2jsx s THR 86 CO 0.43 -0.44 1.13 -2.16 -2.21 0.00 0.00 174.62 171.37 2jsx s PRO 87 N 2.02 1.35 0.00 7.08 0.04 -1.26 -5.08 135.00 139.15 2jsx s PRO 87 Ca 0.04 -0.69 0.00 0.00 0.04 0.00 0.00 61.00 60.40 2jsx s PRO 87 Cb -0.16 -2.11 0.00 0.00 0.04 0.00 0.00 34.50 32.27 2jsx s PRO 87 CO -0.19 -1.80 0.00 0.54 0.04 0.00 0.00 177.00 175.59 2jsx n ARG 88 N -3.22 0.00 -0.60 4.56 1.74 -1.26 -4.78 116.66 113.10 2jsx n ARG 88 Ca 0.14 0.00 0.05 0.00 -0.77 0.00 0.00 57.85 57.27 2jsx n ARG 88 Cb 0.60 -0.37 0.10 0.00 -1.02 0.00 0.00 32.46 31.77 2jsx n ARG 88 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 2jsx n SER 89 N -0.41 1.35 -3.79 0.55 7.64 -1.26 -4.97 113.62 112.74 2jsx n SER 89 Ca 0.00 -2.82 -0.30 0.00 1.01 0.00 0.00 58.87 56.76 2jsx n SER 89 Cb 0.00 -0.38 -0.15 0.00 -1.01 0.00 0.00 64.21 62.68 2jsx n SER 89 CO 0.00 0.00 0.00 -1.38 -3.01 0.00 0.00 175.04 170.65 2jsx s HIS 90 N -1.71 2.15 0.07 1.43 -3.43 -1.26 -5.10 115.29 107.44 2jsx s HIS 90 Ca 0.26 -2.08 -0.30 0.00 -0.80 0.00 0.00 55.06 52.14 2jsx s HIS 90 Cb 0.26 -1.98 -0.05 0.00 -1.43 0.00 0.00 32.58 29.38 2jsx s HIS 90 CO -0.04 -0.88 1.08 -3.38 -2.00 0.00 0.00 174.74 169.51 2jsx s HIS 91 N 1.31 3.59 -0.51 0.38 -3.43 -1.26 -4.72 115.29 110.65 2jsx s HIS 91 Ca 0.11 1.56 -0.22 0.00 -0.80 0.00 0.00 55.06 55.71 2jsx s HIS 91 Cb -0.19 -3.24 0.04 0.00 -1.43 0.00 0.00 32.58 27.77 2jsx s HIS 91 CO -0.19 -0.52 0.78 -1.01 -2.00 0.00 0.00 174.74 171.80 2jsx s HIS 92 N 0.61 2.93 0.44 0.38 3.76 -1.26 -5.02 115.29 117.13 2jsx s HIS 92 Ca 0.53 -0.18 0.08 0.00 -0.15 0.00 0.00 55.06 55.34 2jsx s HIS 92 Cb -0.26 -3.76 -0.00 0.00 1.11 0.00 0.00 32.58 29.66 2jsx s HIS 92 CO 0.30 -1.15 0.43 -3.38 -0.85 0.00 0.00 174.74 170.10 2jsx s HIS 93 N 3.30 2.56 0.51 1.40 -3.43 -1.26 -5.13 115.29 113.24 2jsx s HIS 93 Ca 0.24 -0.52 0.08 0.00 -0.80 0.00 0.00 55.06 54.06 2jsx s HIS 93 Cb -0.15 -2.19 0.05 0.00 -1.43 0.00 0.00 32.58 28.86 2jsx s HIS 93 CO 0.17 -0.26 0.62 -3.38 -2.00 0.00 0.00 174.74 169.90 2jsx s HIS 94 N -2.49 1.93 0.00 0.38 -3.43 -1.26 -5.33 115.29 105.09 2jsx s HIS 94 Ca 0.49 -0.64 0.00 0.00 -0.80 0.00 0.00 55.06 54.11 2jsx s HIS 94 Cb -0.04 -2.20 0.00 0.00 -1.43 0.00 0.00 32.58 28.91 2jsx s HIS 94 CO 0.29 -0.74 0.30 0.72 -2.00 0.00 0.00 174.74 173.31