#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ijt s MET -4 N 0.00 4.07 0.00 3.69 -1.94 -1.26 -5.06 119.30 118.81 3ijt s MET -4 Ca 0.00 1.08 0.00 0.00 -1.71 0.00 0.00 55.69 55.06 3ijt s MET -4 Cb 0.00 -2.15 0.00 0.00 2.01 0.00 0.00 34.83 34.69 3ijt s MET -4 CO 0.00 -0.17 0.00 0.41 -0.01 0.00 0.00 175.02 175.25 3ijt n GLY -3 N -0.95 1.43 3.66 -0.03 0.00 -1.26 -5.08 105.19 102.96 3ijt n GLY -3 Ca 0.07 -0.90 -0.60 0.00 0.00 0.00 0.00 46.02 44.60 3ijt n GLY -3 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3ijt n ARG -2 N 0.00 0.60 -0.03 1.61 0.63 -1.26 -1.76 116.66 116.45 3ijt n ARG -2 Ca 0.00 0.22 0.00 0.00 -0.92 0.00 0.00 57.85 57.15 3ijt n ARG -2 Cb 0.00 -1.81 0.00 0.00 0.45 0.00 0.00 32.46 31.10 3ijt n ARG -2 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3ijt n GLY -1 N 3.26 1.04 3.86 5.14 0.00 -1.26 -4.82 105.19 112.40 3ijt n GLY -1 Ca 0.25 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.94 3ijt n GLY -1 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3ijt s SER 0 N -2.74 6.72 0.03 1.61 1.04 -0.72 0.13 113.70 119.77 3ijt s SER 0 Ca 0.00 1.05 0.00 0.00 0.48 0.00 0.00 55.95 57.49 3ijt s SER 0 Cb 0.00 -2.28 -0.02 0.00 0.10 0.00 0.00 66.02 63.82 3ijt s SER 0 CO 0.00 -0.05 -0.04 0.00 0.98 0.00 0.00 173.24 174.12 3ijt s MET 1 N -2.61 0.42 -0.21 4.02 0.23 -0.47 -4.91 119.30 115.78 3ijt s MET 1 Ca 0.46 -0.75 -0.11 0.00 -1.03 0.00 0.00 55.69 54.26 3ijt s MET 1 Cb -0.12 0.01 0.07 0.00 -1.53 0.00 0.00 34.83 33.26 3ijt s MET 1 CO 0.20 -0.03 0.49 0.21 -2.03 0.00 0.00 175.02 173.86 3ijt s LYS 2 N -1.88 0.48 -0.11 3.16 2.20 -1.26 -1.90 119.74 120.43 3ijt s LYS 2 Ca -0.11 0.95 -0.04 0.00 -0.36 0.00 0.00 55.97 56.41 3ijt s LYS 2 Cb -0.07 0.08 -0.04 0.00 -1.51 0.00 0.00 37.83 36.29 3ijt s LYS 2 CO -0.02 -0.17 0.06 -0.06 -0.36 0.00 0.00 175.35 174.80 3ijt s PHE 3 N 1.62 3.33 0.02 4.03 0.08 -0.11 -4.95 117.98 122.00 3ijt s PHE 3 Ca -0.09 0.30 0.05 0.00 0.12 0.00 0.00 56.93 57.31 3ijt s PHE 3 Cb -0.08 -1.87 -0.02 0.00 -0.57 0.00 0.00 43.02 40.48 3ijt s PHE 3 CO -0.15 0.54 -0.15 -1.12 -0.10 0.00 0.00 175.22 174.24 3ijt s SER 4 N -0.81 1.76 -0.05 1.36 0.01 -1.26 -1.61 113.70 113.10 3ijt s SER 4 Ca 0.13 -0.39 0.01 0.00 1.31 0.00 0.00 55.95 57.01 3ijt s SER 4 Cb -0.12 -0.15 0.02 0.00 0.21 0.00 0.00 66.02 65.98 3ijt s SER 4 CO 0.03 0.10 -0.07 0.12 0.41 0.00 0.00 173.24 173.83 3ijt s PHE 5 N -0.64 1.00 -0.03 2.43 5.36 -0.53 -5.00 117.98 120.56 3ijt s PHE 5 Ca 0.04 -0.33 0.06 0.00 -0.96 0.00 0.00 56.93 55.74 3ijt s PHE 5 Cb -0.07 -0.82 -0.01 0.00 -0.34 0.00 0.00 43.02 41.78 3ijt s PHE 5 CO 0.01 -0.23 -0.20 -2.00 -1.46 0.00 0.00 175.22 171.34 3ijt s GLU 6 N 0.87 1.75 -0.04 10.12 2.12 -1.26 -1.11 118.70 131.15 3ijt s GLU 6 Ca -0.12 -0.71 -0.00 0.00 0.36 0.00 0.00 54.97 54.50 3ijt s GLU 6 Cb -0.15 -1.62 0.03 0.00 0.26 0.00 0.00 34.13 32.65 3ijt s GLU 6 CO 0.01 0.38 0.01 -1.17 -0.54 0.00 0.00 175.26 173.95 3ijt s LEU 7 N -0.32 0.90 0.05 2.70 2.96 0.06 -4.96 118.68 120.08 3ijt s LEU 7 Ca 0.04 -0.02 -0.31 0.00 -0.22 0.00 0.00 54.13 53.62 3ijt s LEU 7 Cb -0.09 -0.25 -0.06 0.00 0.50 0.00 0.00 46.19 46.28 3ijt s LEU 7 CO 0.00 -0.14 1.30 0.00 -1.32 0.00 0.00 176.35 176.19 3ijt s ALA 8 N 1.37 3.50 -0.07 5.97 0.00 -1.26 -0.83 121.76 130.44 3ijt s ALA 8 Ca -0.05 0.90 0.02 0.00 0.00 0.00 0.00 51.96 52.84 3ijt s ALA 8 Cb -0.13 -3.51 0.01 0.00 0.00 0.00 0.00 23.12 19.49 3ijt s ALA 8 CO -0.02 -0.63 -0.14 0.14 0.00 0.00 0.00 175.76 175.11 3ijt s VAL 9 N 1.50 1.26 -1.10 0.00 -7.23 0.39 -4.96 120.40 110.27 3ijt s VAL 9 Ca 0.61 -0.55 -0.22 0.00 -1.81 0.00 0.00 61.98 60.01 3ijt s VAL 9 Cb -0.31 -1.14 -0.03 0.00 0.56 0.00 0.00 36.38 35.45 3ijt s VAL 9 CO 0.28 0.38 1.85 0.21 -0.31 0.00 0.00 175.10 177.51 3ijt s ASN 10 N 0.65 5.55 0.17 4.85 3.04 -1.26 -1.35 114.94 126.58 3ijt s ASN 10 Ca -0.15 -1.48 -0.23 0.00 0.04 0.00 0.00 52.86 51.04 3ijt s ASN 10 Cb -0.16 -2.58 0.08 0.00 -1.54 0.00 0.00 41.25 37.05 3ijt s ASN 10 CO 0.04 -2.47 1.04 -0.89 -3.04 0.00 0.00 177.10 171.78 3ijt s THR 11 N 8.87 0.00 0.15 -5.21 2.01 -1.26 -4.65 115.64 115.54 3ijt s THR 11 Ca 0.64 -0.57 0.05 0.00 0.31 0.00 0.00 61.69 62.11 3ijt s THR 11 Cb -0.02 -2.70 -0.04 0.00 0.01 0.00 0.00 72.50 69.75 3ijt s THR 11 CO 0.05 0.00 0.13 -0.54 -0.69 0.00 0.00 174.62 173.57 3ijt s LYS 12 N -2.36 2.92 0.26 4.92 1.02 -1.26 -3.92 119.74 121.31 3ijt s LYS 12 Ca 0.20 -0.82 -0.03 0.00 0.02 0.00 0.00 55.97 55.34 3ijt s LYS 12 Cb -0.02 -2.67 0.32 0.00 -0.52 0.00 0.00 37.83 34.93 3ijt s LYS 12 CO 0.04 0.50 1.78 1.57 -0.92 0.00 0.00 175.35 178.33 3ijt h LYS 13 N 2.59 0.89 -0.66 1.68 2.10 -1.96 -2.84 116.57 118.36 3ijt h LYS 13 Ca -0.47 -0.21 -0.05 0.00 -2.00 0.00 0.00 60.65 57.92 3ijt h LYS 13 Cb 1.19 -0.12 -0.03 0.00 -0.90 0.00 0.00 32.23 32.37 3ijt h LYS 13 CO 0.64 0.82 0.20 0.93 -2.00 0.00 0.00 179.45 180.05 3ijt h GLU 14 N 0.85 1.02 -0.23 0.07 3.07 -1.96 -0.24 114.58 117.15 3ijt h GLU 14 Ca 0.18 -0.21 -0.05 0.00 -0.50 0.00 0.00 59.36 58.78 3ijt h GLU 14 Cb 0.36 -0.15 -0.01 0.00 -0.84 0.00 0.00 28.75 28.11 3ijt h GLU 14 CO 0.01 0.87 -0.05 -0.44 -1.40 0.00 0.00 179.01 178.00 3ijt h ASP 15 N 0.98 0.45 -0.35 1.42 3.45 -1.95 -2.85 116.42 117.57 3ijt h ASP 15 Ca 0.22 -0.36 0.05 0.00 0.43 0.00 0.00 57.03 57.37 3ijt h ASP 15 Cb 0.28 -0.12 -0.04 0.00 -0.56 0.00 0.00 39.33 38.89 3ijt h ASP 15 CO -0.01 0.70 0.08 0.00 -1.57 0.00 0.00 179.24 178.45 3ijt h ALA 16 N 0.76 0.38 -0.01 3.45 0.00 -1.33 -2.71 119.26 119.80 3ijt h ALA 16 Ca 0.06 0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.03 3ijt h ALA 16 Cb 0.50 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 3ijt h ALA 16 CO 0.02 -0.32 0.02 2.35 0.00 0.00 0.00 179.25 181.32 3ijt h TRP 17 N 0.21 0.00 0.00 0.00 2.91 -0.85 -1.12 115.95 117.10 3ijt h TRP 17 Ca 0.16 0.00 -0.10 0.00 1.13 0.00 0.00 58.89 60.08 3ijt h TRP 17 Cb 0.17 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 28.81 3ijt h TRP 17 CO -0.17 0.00 -0.49 1.79 -1.03 0.00 0.00 178.44 178.54 3ijt h THR 18 N 0.00 1.21 -0.00 2.65 1.35 -1.26 -1.30 112.91 115.57 3ijt h THR 18 Ca 0.00 -1.77 0.00 0.00 -0.55 0.00 0.00 66.41 64.09 3ijt h THR 18 Cb 0.03 2.00 0.00 0.00 -1.73 0.00 0.00 68.15 68.45 3ijt h THR 18 CO -0.00 0.48 -0.03 -1.22 -0.25 0.00 0.00 175.52 174.50 3ijt n TYR 19 N -3.74 0.00 -0.14 4.73 4.02 -0.42 -3.06 117.16 118.54 3ijt n TYR 19 Ca -0.01 0.00 -0.29 0.00 -0.01 0.00 0.00 57.90 57.59 3ijt n TYR 19 Cb 0.54 -0.40 -0.10 0.00 -0.02 0.00 0.00 39.34 39.37 3ijt n TYR 19 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 176.86 176.51 3ijt n TYR 20 N -1.40 0.02 0.26 -0.72 4.01 -1.01 -4.41 117.16 113.90 3ijt n TYR 20 Ca 0.10 0.01 0.15 0.00 -0.16 0.00 0.00 57.90 57.99 3ijt n TYR 20 Cb 0.30 -0.97 0.57 0.00 -0.31 0.00 0.00 39.34 38.93 3ijt n TYR 20 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 3ijt h SER 21 N -1.00 0.00 -3.49 7.72 4.64 -1.37 -3.38 113.55 116.67 3ijt h SER 21 Ca -0.66 0.00 -0.76 0.00 -0.47 0.00 0.00 61.79 59.90 3ijt h SER 21 Cb 1.58 0.00 -0.27 0.00 -0.31 0.00 0.00 62.40 63.40 3ijt h SER 21 CO -0.40 0.07 -0.15 -1.10 -0.87 0.00 0.00 176.83 174.37 3ijt s GLN 22 N -3.62 3.07 0.37 4.77 -0.21 -1.17 -4.69 119.66 118.17 3ijt s GLN 22 Ca 0.01 -2.07 0.18 0.00 0.02 0.00 0.00 55.36 53.51 3ijt s GLN 22 Cb 0.09 -4.22 1.15 0.00 1.00 0.00 0.00 33.01 31.03 3ijt s GLN 22 CO 0.58 -1.27 1.68 0.28 -2.12 0.00 0.00 175.29 174.44 3ijt h VAL 23 N 5.48 0.32 0.00 1.09 2.07 -1.90 0.29 116.25 123.59 3ijt h VAL 23 Ca -0.11 -0.10 0.00 0.00 0.82 0.00 0.00 66.70 67.31 3ijt h VAL 23 Cb 1.06 -0.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.81 3ijt h VAL 23 CO 0.87 0.06 0.00 0.78 0.02 0.00 0.00 177.57 179.30 3ijt h ASN 24 N 0.30 0.00 1.79 0.57 2.35 -1.92 -2.25 115.58 116.42 3ijt h ASN 24 Ca 0.72 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.47 3ijt h ASN 24 Cb 1.80 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.17 3ijt h ASN 24 CO -0.51 0.00 -0.13 1.56 -1.65 0.00 0.00 177.43 176.70 3ijt h GLN 25 N 0.00 0.00 0.00 0.81 1.08 -0.74 -3.34 115.11 112.92 3ijt h GLN 25 Ca 0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 3ijt h GLN 25 Cb 0.30 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.73 3ijt h GLN 25 CO 0.00 0.00 0.27 -1.49 -0.95 0.00 0.00 178.83 176.66 3ijt h TRP 26 N 0.00 0.00 0.00 2.96 4.06 -1.49 0.36 115.95 121.85 3ijt h TRP 26 Ca 0.00 0.00 -0.05 0.00 2.06 0.00 0.00 58.89 60.90 3ijt h TRP 26 Cb 0.96 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 29.11 3ijt h TRP 26 CO 0.00 0.00 -0.22 0.74 -3.56 0.00 0.00 178.44 175.40 3ijt h PHE 27 N 0.00 0.00 -0.31 0.49 0.04 -1.80 0.66 116.94 116.01 3ijt h PHE 27 Ca 0.00 0.00 -0.13 0.00 2.80 0.00 0.00 57.97 60.64 3ijt h PHE 27 Cb 0.55 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.69 3ijt h PHE 27 CO 0.00 0.22 -0.34 -0.39 -0.60 0.00 0.00 178.31 177.20 3ijt h VAL 28 N 0.00 1.28 0.00 -0.55 -1.51 -0.58 -3.36 116.25 111.54 3ijt h VAL 28 Ca -0.00 -1.49 0.00 0.00 -1.23 0.00 0.00 66.70 63.98 3ijt h VAL 28 Cb 0.48 1.41 0.00 0.00 -2.13 0.00 0.00 31.29 31.05 3ijt h VAL 28 CO 0.03 0.48 -1.34 -2.67 -1.23 0.00 0.00 177.57 172.84 3ijt n TRP 29 N -4.06 0.00 -3.05 5.19 4.27 -1.06 -4.86 117.44 113.87 3ijt n TRP 29 Ca -0.01 0.00 -0.44 0.00 -3.89 0.00 0.00 57.50 53.16 3ijt n TRP 29 Cb 0.49 -0.19 -0.05 0.00 -1.36 0.00 0.00 31.31 30.20 3ijt n TRP 29 CO 0.00 0.00 0.00 -1.21 -2.29 0.00 0.00 177.69 174.19 3ijt s GLU 30 N -2.58 3.15 0.25 -2.67 0.41 0.23 -4.49 118.70 113.00 3ijt s GLU 30 Ca -0.03 -0.84 -0.03 0.00 -0.41 0.00 0.00 54.97 53.66 3ijt s GLU 30 Cb 0.06 -4.13 0.30 0.00 -1.78 0.00 0.00 34.13 28.57 3ijt s GLU 30 CO 0.38 -1.40 1.76 0.78 -0.49 0.00 0.00 175.26 176.30 3ijt h GLY 31 N 10.19 0.95 -2.63 -1.39 0.00 -1.85 -2.64 103.07 105.69 3ijt h GLY 31 Ca -0.28 -0.60 0.00 0.00 0.00 0.00 0.00 47.33 46.45 3ijt h GLY 31 CO 1.04 0.56 0.00 1.22 0.00 0.00 0.00 176.54 179.36 3ijt n ASP 32 N -4.23 3.99 -4.74 0.19 9.92 -1.26 -4.98 116.55 115.44 3ijt n ASP 32 Ca 0.03 -2.30 -0.41 0.00 -0.53 0.00 0.00 54.79 51.58 3ijt n ASP 32 Cb 0.27 -0.51 -0.03 0.00 -0.64 0.00 0.00 41.12 40.21 3ijt n ASP 32 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 3ijt s LEU 33 N -1.51 4.41 -0.09 0.64 2.96 -1.00 -0.18 118.68 123.91 3ijt s LEU 33 Ca 0.44 2.42 -0.02 0.00 -0.22 0.00 0.00 54.13 56.74 3ijt s LEU 33 Cb 0.27 -3.61 -0.04 0.00 0.50 0.00 0.00 46.19 43.31 3ijt s LEU 33 CO 0.23 -0.56 -0.10 -0.62 -1.32 0.00 0.00 176.35 173.99 3ijt n GLU 34 N 2.72 0.19 -3.91 1.98 1.02 0.51 -4.83 120.64 118.33 3ijt n GLU 34 Ca 0.07 0.07 -0.10 0.00 -0.02 0.00 0.00 57.16 57.17 3ijt n GLU 34 Cb 0.42 -0.95 -0.10 0.00 -0.02 0.00 0.00 31.44 30.79 3ijt n GLU 34 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 3ijt s GLN 35 N -2.16 0.44 -0.28 3.49 -0.21 -0.93 -4.95 119.66 115.06 3ijt s GLN 35 Ca -0.12 -0.50 -0.17 0.00 0.02 0.00 0.00 55.36 54.59 3ijt s GLN 35 Cb 0.04 0.18 0.09 0.00 1.00 0.00 0.00 33.01 34.31 3ijt s GLN 35 CO 0.17 -0.10 0.74 -1.50 -2.12 0.00 0.00 175.29 172.48 3ijt s ILE 36 N -1.53 0.00 0.09 1.08 -1.16 -1.26 -0.54 121.20 117.88 3ijt s ILE 36 Ca -0.14 0.00 -0.14 0.00 -0.51 0.00 0.00 60.65 59.86 3ijt s ILE 36 Cb -0.08 -1.00 0.02 0.00 0.61 0.00 0.00 42.46 42.02 3ijt s ILE 36 CO 0.00 0.00 0.34 -0.94 -2.81 0.00 0.00 174.94 171.53 3ijt s SER 37 N 1.41 -0.14 -0.01 4.50 1.04 0.25 -4.88 113.70 115.87 3ijt s SER 37 Ca -0.08 -0.33 -0.00 0.00 0.48 0.00 0.00 55.95 56.01 3ijt s SER 37 Cb -0.05 0.42 0.01 0.00 0.10 0.00 0.00 66.02 66.50 3ijt s SER 37 CO -0.16 -0.76 0.02 -0.22 0.98 0.00 0.00 173.24 173.10 3ijt s LEU 38 N -2.59 1.61 0.00 2.42 2.96 -1.26 -0.63 118.68 121.19 3ijt s LEU 38 Ca 0.01 0.03 0.11 0.00 -0.22 0.00 0.00 54.13 54.07 3ijt s LEU 38 Cb 0.02 0.00 0.66 0.00 0.50 0.00 0.00 46.19 47.37 3ijt s LEU 38 CO -0.09 -0.05 1.12 -0.62 -1.32 0.00 0.00 176.35 175.38 3ijt n GLU 39 N 3.51 0.33 0.00 1.98 1.02 0.94 -4.84 120.64 123.57 3ijt n GLU 39 Ca -0.18 0.02 0.00 0.00 -0.02 0.00 0.00 57.16 56.98 3ijt n GLU 39 Cb 0.56 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.48 3ijt n GLU 39 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ijt n GLY 40 N -0.31 -1.01 3.85 0.62 0.00 -1.26 -5.01 105.19 102.07 3ijt n GLY 40 Ca 0.08 0.07 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 3ijt n GLY 40 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3ijt s GLU 41 N -0.13 3.89 -1.13 1.61 2.12 -1.26 -4.92 118.70 118.89 3ijt s GLU 41 Ca 0.00 0.83 -0.20 0.00 0.36 0.00 0.00 54.97 55.96 3ijt s GLU 41 Cb 0.00 -2.20 -0.05 0.00 0.26 0.00 0.00 34.13 32.14 3ijt s GLU 41 CO 0.00 -0.22 1.96 0.34 -0.54 0.00 0.00 175.26 176.79 3ijt n PHE 42 N -1.55 2.98 -4.14 5.30 7.35 -1.26 -4.80 117.46 121.34 3ijt n PHE 42 Ca 0.06 -2.17 -0.14 0.00 -0.76 0.00 0.00 57.45 54.43 3ijt n PHE 42 Cb 0.54 -2.30 -0.11 0.00 0.35 0.00 0.00 39.48 37.96 3ijt n PHE 42 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3ijt s THR 43 N 5.97 0.82 -0.09 -2.13 -4.23 -1.26 -5.04 115.64 109.69 3ijt s THR 43 Ca 0.57 -1.42 -0.38 0.00 -1.18 0.00 0.00 61.69 59.28 3ijt s THR 43 Cb 0.09 -1.09 -0.16 0.00 1.34 0.00 0.00 72.50 72.68 3ijt s THR 43 CO 0.07 -0.47 1.58 0.41 -0.54 0.00 0.00 174.62 175.68 3ijt n THR 44 N 0.94 0.19 0.00 3.99 -1.04 -1.26 -1.79 114.28 115.30 3ijt n THR 44 Ca -0.19 -0.03 0.00 0.00 -2.04 0.00 0.00 64.05 61.79 3ijt n THR 44 Cb 0.56 -1.14 0.00 0.00 -1.82 0.00 0.00 70.33 67.94 3ijt n THR 44 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3ijt n GLY 45 N 3.48 3.01 3.75 3.41 0.00 0.24 -5.01 105.19 114.08 3ijt n GLY 45 Ca 0.22 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.83 3ijt n GLY 45 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3ijt s GLN 46 N -0.62 4.14 0.30 1.61 2.00 -0.74 -4.60 119.66 121.75 3ijt s GLN 46 Ca 0.00 2.55 0.02 0.00 -2.00 0.00 0.00 55.36 55.93 3ijt s GLN 46 Cb 0.00 -3.03 -0.03 0.00 0.80 0.00 0.00 33.01 30.75 3ijt s GLN 46 CO 0.00 -0.60 0.47 0.15 -0.50 0.00 0.00 175.29 174.81 3ijt s LYS 47 N -0.63 3.47 0.36 1.67 1.02 -1.26 -0.69 119.74 123.68 3ijt s LYS 47 Ca 0.62 -0.48 -0.16 0.00 0.02 0.00 0.00 55.97 55.96 3ijt s LYS 47 Cb -0.47 -2.75 0.06 0.00 -0.52 0.00 0.00 37.83 34.15 3ijt s LYS 47 CO 0.49 0.26 0.84 0.41 -0.92 0.00 0.00 175.35 176.43 3ijt n GLY 48 N -1.58 0.90 3.09 -3.33 0.00 -0.21 -0.04 105.19 104.02 3ijt n GLY 48 Ca -0.06 -1.24 -0.07 0.00 0.00 0.00 0.00 46.02 44.65 3ijt n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ijt s LYS 49 N -2.08 0.61 -0.03 1.61 1.02 0.20 -1.71 119.74 119.36 3ijt s LYS 49 Ca 0.17 -1.17 -0.30 0.00 0.02 0.00 0.00 55.97 54.69 3ijt s LYS 49 Cb -0.05 0.21 0.08 0.00 -0.52 0.00 0.00 37.83 37.55 3ijt s LYS 49 CO 0.11 -0.12 0.70 0.00 -0.92 0.00 0.00 175.35 175.12 3ijt s MET 50 N -3.81 1.04 -0.03 1.68 0.23 -0.90 -0.58 119.30 116.93 3ijt s MET 50 Ca 0.06 0.15 0.02 0.00 -1.03 0.00 0.00 55.69 54.88 3ijt s MET 50 Cb 0.07 0.49 0.01 0.00 -1.53 0.00 0.00 34.83 33.87 3ijt s MET 50 CO -0.10 -0.34 -0.07 0.21 -2.03 0.00 0.00 175.02 172.69 3ijt s LYS 51 N -1.53 0.84 0.17 3.16 2.20 0.30 -0.59 119.74 124.28 3ijt s LYS 51 Ca -0.08 -0.20 0.06 0.00 -0.36 0.00 0.00 55.97 55.39 3ijt s LYS 51 Cb -0.00 -0.81 -0.04 0.00 -1.51 0.00 0.00 37.83 35.47 3ijt s LYS 51 CO 0.06 0.03 0.07 -1.64 -0.36 0.00 0.00 175.35 173.51 3ijt s MET 52 N 0.47 2.67 -0.31 4.03 -1.94 -1.26 -0.36 119.30 122.60 3ijt s MET 52 Ca -0.07 -0.98 -0.41 0.00 -1.71 0.00 0.00 55.69 52.53 3ijt s MET 52 Cb -0.10 -2.51 -0.18 0.00 2.01 0.00 0.00 34.83 34.04 3ijt s MET 52 CO 0.00 0.47 1.30 -1.91 -0.01 0.00 0.00 175.02 174.87 3ijt n GLU 53 N -0.24 0.00 -1.15 2.03 4.07 0.74 -0.88 120.64 125.21 3ijt n GLU 53 Ca -0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 57.16 56.96 3ijt n GLU 53 Cb 0.55 -1.36 -0.02 0.00 -0.06 0.00 0.00 31.44 30.54 3ijt n GLU 53 CO 0.00 0.00 0.00 -0.25 -0.06 0.00 0.00 177.13 176.82 3ijt n ASP 54 N 2.90 -4.51 -4.16 4.31 8.00 -1.26 -4.98 116.55 116.84 3ijt n ASP 54 Ca 0.25 0.13 -0.18 0.00 0.71 0.00 0.00 54.79 55.70 3ijt n ASP 54 Cb -0.01 -2.46 -0.12 0.00 -0.02 0.00 0.00 41.12 38.51 3ijt n ASP 54 CO 0.00 0.00 0.00 -0.04 -0.39 0.00 0.00 177.20 176.77 3ijt s MET 55 N -1.93 0.79 0.61 -1.24 -1.94 -0.06 -5.14 119.30 110.39 3ijt s MET 55 Ca 0.00 -0.95 -0.17 0.00 -1.71 0.00 0.00 55.69 52.86 3ijt s MET 55 Cb 0.00 -0.77 -0.03 0.00 2.01 0.00 0.00 34.83 36.05 3ijt s MET 55 CO 0.00 0.17 1.13 -2.14 -0.01 0.00 0.00 175.02 174.16 3ijt s PRO 56 N -1.77 3.02 0.56 2.03 0.02 -1.26 -4.21 135.00 133.40 3ijt s PRO 56 Ca -0.02 1.52 -0.19 0.00 0.02 0.00 0.00 61.00 62.33 3ijt s PRO 56 Cb -0.10 -1.97 -0.08 0.00 0.02 0.00 0.00 34.50 32.37 3ijt s PRO 56 CO 0.02 -1.10 0.65 -1.91 -0.33 0.00 0.00 177.00 174.33 3ijt n GLU 57 N -1.91 0.63 -3.92 5.54 2.13 -1.26 -4.63 120.64 117.23 3ijt n GLU 57 Ca 0.11 0.25 -0.18 0.00 0.66 0.00 0.00 57.16 58.00 3ijt n GLU 57 Cb 0.51 -1.82 -0.16 0.00 0.27 0.00 0.00 31.44 30.24 3ijt n GLU 57 CO 0.00 0.00 0.00 -1.17 -0.41 0.00 0.00 177.13 175.55 3ijt s LEU 58 N 0.07 1.06 0.43 4.31 2.96 0.24 -4.96 118.68 122.79 3ijt s LEU 58 Ca 0.70 -0.04 -0.23 0.00 -0.22 0.00 0.00 54.13 54.35 3ijt s LEU 58 Cb -0.45 -0.26 -0.09 0.00 0.50 0.00 0.00 46.19 45.89 3ijt s LEU 58 CO 0.53 -0.11 1.05 0.00 -1.32 0.00 0.00 176.35 176.49 3ijt s ALA 59 N 1.18 3.01 0.04 5.97 0.00 -1.26 -2.11 121.76 128.60 3ijt s ALA 59 Ca -0.07 0.67 -0.17 0.00 0.00 0.00 0.00 51.96 52.39 3ijt s ALA 59 Cb -0.13 -3.27 0.03 0.00 0.00 0.00 0.00 23.12 19.75 3ijt s ALA 59 CO -0.02 -0.26 0.38 -0.59 0.00 0.00 0.00 175.76 175.28 3ijt s PHE 60 N -1.77 -0.22 0.00 0.00 -0.12 -0.69 -4.46 117.98 110.72 3ijt s PHE 60 Ca 0.61 0.16 0.07 0.00 -0.05 0.00 0.00 56.93 57.72 3ijt s PHE 60 Cb -0.20 0.19 -0.02 0.00 -0.63 0.00 0.00 43.02 42.36 3ijt s PHE 60 CO 0.25 -0.55 -0.21 0.99 -0.05 0.00 0.00 175.22 175.65 3ijt s THR 61 N -2.49 1.65 -0.39 -4.49 2.01 -0.65 -1.05 115.64 110.24 3ijt s THR 61 Ca -0.05 -0.98 -0.28 0.00 0.31 0.00 0.00 61.69 60.69 3ijt s THR 61 Cb -0.01 -1.39 0.02 0.00 0.01 0.00 0.00 72.50 71.13 3ijt s THR 61 CO -0.03 0.39 1.06 -0.76 -0.69 0.00 0.00 174.62 174.60 3ijt s LEU 62 N -0.68 3.85 -0.04 4.42 1.43 0.13 -0.91 118.68 126.87 3ijt s LEU 62 Ca 0.08 0.73 0.19 0.00 -1.03 0.00 0.00 54.13 54.11 3ijt s LEU 62 Cb -0.08 -3.48 -0.24 0.00 0.03 0.00 0.00 46.19 42.42 3ijt s LEU 62 CO -0.00 -1.01 0.49 1.33 0.23 0.00 0.00 176.35 177.39 3ijt n VAL 63 N 6.24 0.77 -3.68 -1.59 0.24 -0.18 0.83 118.33 120.96 3ijt n VAL 63 Ca 0.11 -0.66 -0.09 0.00 -2.04 0.00 0.00 64.34 61.66 3ijt n VAL 63 Cb 0.48 -0.35 -0.10 0.00 -1.47 0.00 0.00 33.84 32.40 3ijt n VAL 63 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 3ijt s GLU 64 N -3.05 0.42 -0.05 7.34 2.12 -1.20 -4.71 118.70 119.58 3ijt s GLU 64 Ca -0.07 0.94 0.01 0.00 0.36 0.00 0.00 54.97 56.22 3ijt s GLU 64 Cb 0.10 0.13 0.02 0.00 0.26 0.00 0.00 34.13 34.64 3ijt s GLU 64 CO 0.85 -0.18 -0.05 0.08 -0.54 0.00 0.00 175.26 175.42 3ijt s VAL 65 N 1.83 0.55 -0.20 3.70 1.01 -1.26 -0.57 120.40 125.47 3ijt s VAL 65 Ca -0.07 -0.12 -0.04 0.00 0.00 0.00 0.00 61.98 61.74 3ijt s VAL 65 Cb -0.09 -0.58 0.09 0.00 0.00 0.00 0.00 36.38 35.80 3ijt s VAL 65 CO -0.14 0.23 0.21 -0.13 0.00 0.00 0.00 175.10 175.28 3ijt s ARG 66 N 0.97 0.18 0.12 2.72 0.52 0.31 -4.79 118.95 118.98 3ijt s ARG 66 Ca -0.10 0.20 -0.30 0.00 -0.52 0.00 0.00 55.73 55.01 3ijt s ARG 66 Cb -0.14 -1.21 -0.06 0.00 0.52 0.00 0.00 34.95 34.05 3ijt s ARG 66 CO -0.00 -0.65 1.03 -2.00 0.02 0.00 0.00 175.30 173.70 3ijt s GLU 67 N 2.32 4.63 -0.77 3.54 2.12 -1.26 0.83 118.70 130.10 3ijt s GLU 67 Ca 0.07 1.57 0.03 0.00 0.36 0.00 0.00 54.97 56.99 3ijt s GLU 67 Cb -0.16 -3.35 0.32 0.00 0.26 0.00 0.00 34.13 31.20 3ijt s GLU 67 CO -0.12 0.10 1.24 0.09 -0.54 0.00 0.00 175.26 176.03 3ijt n ASN 68 N 2.84 5.44 -0.06 -1.70 5.03 -1.26 -4.95 115.26 120.60 3ijt n ASN 68 Ca 0.03 -3.63 -0.11 0.00 0.87 0.00 0.00 54.58 51.74 3ijt n ASN 68 Cb 0.48 -0.82 -0.05 0.00 -1.02 0.00 0.00 39.78 38.36 3ijt n ASN 68 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3ijt n GLN 69 N 0.10 0.29 -3.56 3.52 6.02 0.24 -4.75 117.38 119.24 3ijt n GLN 69 Ca 0.35 0.10 -0.06 0.00 -0.01 0.00 0.00 57.00 57.38 3ijt n GLN 69 Cb 0.35 -1.11 -0.02 0.00 1.02 0.00 0.00 30.24 30.48 3ijt n GLN 69 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3ijt s PHE 71 N -2.91 -0.40 0.02 0.00 -0.12 -0.62 -0.53 117.98 113.42 3ijt s PHE 71 Ca 0.08 0.72 0.01 0.00 -0.05 0.00 0.00 56.93 57.69 3ijt s PHE 71 Cb -0.01 0.22 -0.01 0.00 -0.63 0.00 0.00 43.02 42.59 3ijt s PHE 71 CO -0.06 -0.45 -0.05 -1.12 -0.05 0.00 0.00 175.22 173.48 3ijt s SER 72 N -1.07 0.57 0.10 1.98 0.01 0.27 -1.47 113.70 114.09 3ijt s SER 72 Ca -0.11 -0.33 0.04 0.00 1.31 0.00 0.00 55.95 56.86 3ijt s SER 72 Cb -0.03 0.01 -0.04 0.00 0.21 0.00 0.00 66.02 66.17 3ijt s SER 72 CO 0.06 -0.11 -0.10 1.51 0.41 0.00 0.00 173.24 175.01 3ijt s ASP 73 N -0.91 1.49 -0.07 2.44 1.47 -0.54 -1.01 116.67 119.54 3ijt s ASP 73 Ca -0.06 -0.83 0.04 0.00 1.18 0.00 0.00 52.55 52.87 3ijt s ASP 73 Cb -0.06 0.01 0.00 0.00 -0.34 0.00 0.00 42.92 42.53 3ijt s ASP 73 CO -0.00 -0.27 -0.19 -0.22 0.68 0.00 0.00 175.17 175.17 3ijt s LEU 74 N -2.52 1.91 0.08 2.11 2.96 -0.09 -0.81 118.68 122.32 3ijt s LEU 74 Ca 0.07 -0.42 0.06 0.00 -0.22 0.00 0.00 54.13 53.61 3ijt s LEU 74 Cb -0.02 -1.12 -0.03 0.00 0.50 0.00 0.00 46.19 45.52 3ijt s LEU 74 CO 0.00 0.13 -0.16 0.42 -1.32 0.00 0.00 176.35 175.42 3ijt s THR 75 N 0.30 1.32 -0.07 3.68 -4.23 -0.75 -1.64 115.64 114.25 3ijt s THR 75 Ca -0.12 -1.35 -0.17 0.00 -1.18 0.00 0.00 61.69 58.86 3ijt s THR 75 Cb -0.15 -1.23 -0.05 0.00 1.34 0.00 0.00 72.50 72.41 3ijt s THR 75 CO 0.05 -0.14 0.47 0.00 -0.54 0.00 0.00 174.62 174.46 3ijt s ALA 76 N -1.19 3.54 0.33 3.99 0.00 -1.26 -0.84 121.76 126.33 3ijt s ALA 76 Ca 0.01 -0.17 0.04 0.00 0.00 0.00 0.00 51.96 51.84 3ijt s ALA 76 Cb -0.10 -2.58 -0.03 0.00 0.00 0.00 0.00 23.12 20.41 3ijt s ALA 76 CO 0.03 0.16 0.17 0.95 0.00 0.00 0.00 175.76 177.06 3ijt s THR 77 N 0.02 0.37 -2.00 0.00 -4.23 -0.65 -4.95 115.64 104.20 3ijt s THR 77 Ca 0.26 -2.00 0.06 0.00 -1.18 0.00 0.00 61.69 58.83 3ijt s THR 77 Cb -0.16 -2.48 0.18 0.00 1.34 0.00 0.00 72.50 71.38 3ijt s THR 77 CO 0.12 0.00 0.82 -2.65 -0.54 0.00 0.00 174.62 172.36 3ijt n PRO 78 N -0.67 0.22 -1.13 3.99 -0.02 -1.26 -2.24 135.00 133.89 3ijt n PRO 78 Ca 0.00 0.00 0.02 0.00 -2.02 0.00 0.00 63.50 61.50 3ijt n PRO 78 Cb 0.65 -1.45 0.13 0.00 -0.02 0.00 0.00 33.50 32.80 3ijt n PRO 78 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 3ijt n PHE 79 N -0.95 0.35 -2.99 6.00 3.01 -1.26 -5.11 117.46 116.51 3ijt n PHE 79 Ca 0.05 -1.31 0.00 0.00 1.01 0.00 0.00 57.45 57.19 3ijt n PHE 79 Cb 0.02 -0.23 0.00 0.00 -0.01 0.00 0.00 39.48 39.26 3ijt n PHE 79 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3ijt n GLY 80 N -0.57 -1.82 3.74 1.37 0.00 -0.95 -4.56 105.19 102.40 3ijt n GLY 80 Ca 0.17 -1.54 -0.41 0.00 0.00 0.00 0.00 46.02 44.24 3ijt n GLY 80 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3ijt s ASN 81 N -4.00 7.57 -0.15 1.61 0.02 -1.26 -1.64 114.94 117.09 3ijt s ASN 81 Ca 0.00 1.87 -0.07 0.00 -1.02 0.00 0.00 52.86 53.64 3ijt s ASN 81 Cb 0.00 -2.60 -0.04 0.00 0.02 0.00 0.00 41.25 38.63 3ijt s ASN 81 CO 0.00 0.04 0.08 -0.69 0.02 0.00 0.00 177.10 176.55 3ijt s VAL 82 N -0.55 4.95 -0.21 1.60 1.01 -0.02 -4.37 120.40 122.81 3ijt s VAL 82 Ca 0.44 0.01 -0.05 0.00 0.00 0.00 0.00 61.98 62.38 3ijt s VAL 82 Cb -0.25 -3.19 -0.02 0.00 0.00 0.00 0.00 36.38 32.93 3ijt s VAL 82 CO 0.31 0.52 -0.00 -0.22 0.00 0.00 0.00 175.10 175.71 3ijt s LEU 83 N -0.20 3.15 -0.23 3.92 2.96 -0.35 -1.82 118.68 126.12 3ijt s LEU 83 Ca 0.08 -0.27 -0.10 0.00 -0.22 0.00 0.00 54.13 53.62 3ijt s LEU 83 Cb -0.12 -1.81 -0.05 0.00 0.50 0.00 0.00 46.19 44.72 3ijt s LEU 83 CO 0.01 0.02 0.14 -0.36 -1.32 0.00 0.00 176.35 174.84 3ijt s PHE 84 N 1.26 3.29 0.00 5.38 0.08 0.01 -1.80 117.98 126.20 3ijt s PHE 84 Ca 0.04 0.15 0.03 0.00 0.12 0.00 0.00 56.93 57.26 3ijt s PHE 84 Cb -0.15 -2.24 -0.03 0.00 -0.57 0.00 0.00 43.02 40.03 3ijt s PHE 84 CO 0.01 0.04 -0.05 -1.21 -0.10 0.00 0.00 175.22 173.91 3ijt s GLU 85 N 1.00 2.61 -0.14 0.44 2.02 0.84 -1.47 118.70 124.01 3ijt s GLU 85 Ca 0.07 -0.69 -0.03 0.00 0.02 0.00 0.00 54.97 54.33 3ijt s GLU 85 Cb -0.13 -2.55 0.05 0.00 0.10 0.00 0.00 34.13 31.60 3ijt s GLU 85 CO 0.04 0.61 0.04 -1.01 0.02 0.00 0.00 175.26 174.96 3ijt s HIS 86 N -1.03 0.63 -0.07 1.61 3.76 -0.54 -1.40 115.29 118.26 3ijt s HIS 86 Ca 0.18 -0.45 0.05 0.00 -0.15 0.00 0.00 55.06 54.69 3ijt s HIS 86 Cb -0.11 -0.84 -0.01 0.00 1.11 0.00 0.00 32.58 32.73 3ijt s HIS 86 CO 0.08 -0.48 -0.24 -1.21 -0.85 0.00 0.00 174.74 172.05 3ijt s GLU 87 N 1.99 2.73 -0.22 1.40 2.02 0.11 -1.58 118.70 125.15 3ijt s GLU 87 Ca 0.02 -0.88 -0.07 0.00 0.02 0.00 0.00 54.97 54.05 3ijt s GLU 87 Cb -0.15 -2.23 -0.04 0.00 0.10 0.00 0.00 34.13 31.81 3ijt s GLU 87 CO -0.07 0.33 0.07 0.42 0.02 0.00 0.00 175.26 176.02 3ijt s ILE 88 N -0.02 4.55 -0.10 -1.63 1.01 0.20 -0.94 121.20 124.27 3ijt s ILE 88 Ca -0.08 -0.10 0.01 0.00 0.00 0.00 0.00 60.65 60.48 3ijt s ILE 88 Cb -0.15 -3.09 0.02 0.00 0.01 0.00 0.00 42.46 39.25 3ijt s ILE 88 CO 0.05 0.40 -0.14 -0.76 0.00 0.00 0.00 174.94 174.49 3ijt s LEU 89 N 1.00 1.63 -0.13 2.97 1.43 -0.13 -4.70 118.68 120.75 3ijt s LEU 89 Ca 0.04 -0.39 -0.29 0.00 -1.03 0.00 0.00 54.13 52.45 3ijt s LEU 89 Cb -0.14 -1.01 -0.01 0.00 0.03 0.00 0.00 46.19 45.06 3ijt s LEU 89 CO 0.03 -0.00 1.08 -1.61 0.23 0.00 0.00 176.35 176.08 3ijt s GLU 90 N 1.05 4.34 0.34 1.70 2.02 -1.26 0.15 118.70 127.04 3ijt s GLU 90 Ca -0.06 1.47 -0.08 0.00 0.02 0.00 0.00 54.97 56.33 3ijt s GLU 90 Cb -0.15 -3.60 -0.06 0.00 0.10 0.00 0.00 34.13 30.43 3ijt s GLU 90 CO -0.02 -0.47 0.66 -0.80 0.02 0.00 0.00 175.26 174.65 3ijt s ASN 91 N 1.30 6.49 0.07 -0.19 0.02 0.10 -4.94 114.94 117.79 3ijt s ASN 91 Ca 0.50 0.92 0.14 0.00 -1.02 0.00 0.00 52.86 53.39 3ijt s ASN 91 Cb -0.19 -2.23 0.60 0.00 0.02 0.00 0.00 41.25 39.44 3ijt s ASN 91 CO 0.15 -0.28 1.43 -2.65 0.02 0.00 0.00 177.10 175.77 3ijt n PRO 92 N -1.06 0.04 -0.87 -0.60 -0.02 -1.26 -1.53 135.00 129.70 3ijt n PRO 92 Ca 0.00 0.36 0.04 0.00 -2.02 0.00 0.00 63.50 61.88 3ijt n PRO 92 Cb 0.54 -1.60 0.36 0.00 -0.02 0.00 0.00 33.50 32.78 3ijt n PRO 92 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 3ijt n ASP 93 N -1.68 5.22 0.00 2.55 3.85 -1.26 -4.95 116.55 120.27 3ijt n ASP 93 Ca 0.02 -3.04 0.00 0.00 -0.71 0.00 0.00 54.79 51.06 3ijt n ASP 93 Cb 0.14 -0.68 0.00 0.00 -1.35 0.00 0.00 41.12 39.23 3ijt n ASP 93 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3ijt n GLY 94 N 0.23 1.83 3.43 6.12 0.00 -0.58 -5.00 105.19 111.22 3ijt n GLY 94 Ca 0.30 -0.31 -0.34 0.00 0.00 0.00 0.00 46.02 45.67 3ijt n GLY 94 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3ijt n THR 95 N 0.00 0.59 -4.11 2.61 5.66 -1.26 -4.51 114.28 113.26 3ijt n THR 95 Ca 0.00 -0.25 -0.24 0.00 -3.05 0.00 0.00 64.05 60.51 3ijt n THR 95 Cb 0.00 -0.67 -0.07 0.00 -1.55 0.00 0.00 70.33 68.04 3ijt n THR 95 CO 0.00 0.00 0.00 0.27 -3.05 0.00 0.00 175.07 172.29 3ijt s ILE 96 N -2.24 2.61 0.01 1.09 -4.36 -0.45 0.01 121.20 117.87 3ijt s ILE 96 Ca 0.60 -1.71 0.08 0.00 -0.26 0.00 0.00 60.65 59.36 3ijt s ILE 96 Cb -0.25 -2.97 -0.02 0.00 1.25 0.00 0.00 42.46 40.47 3ijt s ILE 96 CO 0.64 -0.09 -0.23 -0.44 0.24 0.00 0.00 174.94 175.07 3ijt s SER 97 N -3.88 2.74 -0.17 4.36 0.01 0.12 0.15 113.70 117.04 3ijt s SER 97 Ca 0.40 -0.48 -0.02 0.00 1.31 0.00 0.00 55.95 57.16 3ijt s SER 97 Cb 0.01 -0.27 -0.01 0.00 0.21 0.00 0.00 66.02 65.96 3ijt s SER 97 CO 0.23 0.24 -0.10 -0.76 0.41 0.00 0.00 173.24 173.26 3ijt s LEU 98 N -0.88 2.78 -0.18 2.44 1.43 -0.01 -0.95 118.68 123.32 3ijt s LEU 98 Ca 0.09 -0.35 0.01 0.00 -1.03 0.00 0.00 54.13 52.85 3ijt s LEU 98 Cb -0.09 -1.66 0.03 0.00 0.03 0.00 0.00 46.19 44.50 3ijt s LEU 98 CO 0.01 0.09 -0.16 -0.60 0.23 0.00 0.00 176.35 175.92 3ijt s ARG 99 N 0.79 2.52 -0.16 1.70 3.52 -0.12 -0.76 118.95 126.44 3ijt s ARG 99 Ca -0.04 -0.76 -0.04 0.00 -0.13 0.00 0.00 55.73 54.76 3ijt s ARG 99 Cb -0.15 -2.38 -0.03 0.00 -1.56 0.00 0.00 34.95 30.83 3ijt s ARG 99 CO 0.01 -0.28 -0.02 -1.01 -0.81 0.00 0.00 175.30 173.19 3ijt s HIS 100 N 1.37 3.05 0.09 5.12 3.76 -0.27 -0.71 115.29 127.70 3ijt s HIS 100 Ca 0.03 -0.29 0.04 0.00 -0.15 0.00 0.00 55.06 54.70 3ijt s HIS 100 Cb -0.14 -1.99 -0.03 0.00 1.11 0.00 0.00 32.58 31.53 3ijt s HIS 100 CO -0.11 -0.05 -0.12 -1.12 -0.85 0.00 0.00 174.74 172.49 3ijt s SER 101 N 0.46 1.56 -0.02 1.40 0.01 -0.49 -1.46 113.70 115.16 3ijt s SER 101 Ca -0.03 -0.72 0.02 0.00 1.31 0.00 0.00 55.95 56.53 3ijt s SER 101 Cb -0.14 -0.02 0.00 0.00 0.21 0.00 0.00 66.02 66.07 3ijt s SER 101 CO 0.03 -0.17 -0.07 0.68 0.41 0.00 0.00 173.24 174.12 3ijt s VAL 102 N -1.89 0.58 0.04 3.43 -7.23 -0.63 -0.11 120.40 114.58 3ijt s VAL 102 Ca 0.02 -0.25 -0.05 0.00 -1.81 0.00 0.00 61.98 59.88 3ijt s VAL 102 Cb -0.06 -0.52 -0.01 0.00 0.56 0.00 0.00 36.38 36.34 3ijt s VAL 102 CO 0.01 0.19 0.10 -0.94 -0.31 0.00 0.00 175.10 174.15 3ijt s SER 103 N 0.19 0.18 0.26 4.85 1.04 -0.75 -0.94 113.70 118.54 3ijt s SER 103 Ca -0.02 -0.55 -0.07 0.00 0.48 0.00 0.00 55.95 55.80 3ijt s SER 103 Cb -0.07 0.23 -0.01 0.00 0.10 0.00 0.00 66.02 66.27 3ijt s SER 103 CO -0.00 -0.52 0.38 -1.48 0.98 0.00 0.00 173.24 172.60 3ijt s LEU 104 N -2.16 0.75 -0.23 2.42 0.05 -0.80 -1.21 118.68 117.51 3ijt s LEU 104 Ca -0.04 -1.21 -0.01 0.00 0.05 0.00 0.00 54.13 52.91 3ijt s LEU 104 Cb -0.01 1.29 0.02 0.00 -2.05 0.00 0.00 46.19 45.44 3ijt s LEU 104 CO -0.05 -1.10 -0.09 -0.89 -0.55 0.00 0.00 176.35 173.67 3ijt s THR 105 N -3.81 2.72 -0.32 5.48 2.01 -1.26 -1.37 115.64 119.10 3ijt s THR 105 Ca 0.29 -0.97 -0.01 0.00 0.31 0.00 0.00 61.69 61.31 3ijt s THR 105 Cb 0.02 -2.33 0.10 0.00 0.01 0.00 0.00 72.50 70.30 3ijt s THR 105 CO 0.13 0.29 0.11 -0.62 -0.69 0.00 0.00 174.62 173.84 3ijt s ASP 106 N 1.32 3.91 0.53 3.53 2.15 0.12 -4.82 116.67 123.42 3ijt s ASP 106 Ca 0.01 -1.67 0.31 0.00 0.43 0.00 0.00 52.55 51.64 3ijt s ASP 106 Cb -0.16 -0.79 1.47 0.00 -0.30 0.00 0.00 42.92 43.15 3ijt s ASP 106 CO -0.06 -0.41 1.89 0.28 -0.17 0.00 0.00 175.17 176.70 3ijt h SER 107 N 8.02 0.01 0.96 -0.34 0.02 -1.88 0.54 113.55 120.88 3ijt h SER 107 Ca -0.13 0.00 -0.21 0.00 -0.84 0.00 0.00 61.79 60.61 3ijt h SER 107 Cb 1.01 -0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.51 3ijt h SER 107 CO 0.46 0.00 -1.07 0.44 -1.14 0.00 0.00 176.83 175.53 3ijt h ASP 108 N 0.01 0.00 -5.54 3.07 3.45 -1.94 -3.45 116.42 112.02 3ijt h ASP 108 Ca 0.43 0.00 -0.33 0.00 0.43 0.00 0.00 57.03 57.56 3ijt h ASP 108 Cb 1.70 0.00 0.16 0.00 -0.56 0.00 0.00 39.33 40.62 3ijt h ASP 108 CO -0.01 0.97 -0.73 0.41 -1.57 0.00 0.00 179.24 178.31 3ijt n THR 109 N -3.30 -5.33 -1.70 0.35 -1.04 0.18 -5.00 114.28 98.45 3ijt n THR 109 Ca -0.02 -0.41 -0.30 0.00 -2.04 0.00 0.00 64.05 61.28 3ijt n THR 109 Cb 0.94 -4.75 0.07 0.00 -1.82 0.00 0.00 70.33 64.77 3ijt n THR 109 CO 0.00 0.00 0.00 0.42 -0.64 0.00 0.00 175.07 174.85 3ijt s THR 110 N -3.34 3.15 0.25 12.58 -4.23 -1.26 -4.93 115.64 117.85 3ijt s THR 110 Ca 0.09 0.37 0.00 0.00 -1.18 0.00 0.00 61.69 60.97 3ijt s THR 110 Cb -0.04 -3.23 0.04 0.00 1.34 0.00 0.00 72.50 70.61 3ijt s THR 110 CO 0.70 -0.49 1.66 -0.08 -0.54 0.00 0.00 174.62 175.87 3ijt h GLU 111 N -0.93 0.54 -0.10 3.99 4.57 -1.98 -2.44 114.58 118.23 3ijt h GLU 111 Ca -0.46 -0.23 0.04 0.00 -1.18 0.00 0.00 59.36 57.52 3ijt h GLU 111 Cb 1.27 -0.02 -0.05 0.00 -0.16 0.00 0.00 28.75 29.80 3ijt h GLU 111 CO 0.61 0.79 -0.17 0.93 -1.18 0.00 0.00 179.01 180.00 3ijt h GLU 112 N 0.46 -0.22 -0.44 1.92 3.07 -1.98 0.58 114.58 117.98 3ijt h GLU 112 Ca 0.06 0.01 -0.02 0.00 -0.50 0.00 0.00 59.36 58.91 3ijt h GLU 112 Cb 0.77 0.05 -0.02 0.00 -0.84 0.00 0.00 28.75 28.71 3ijt h GLU 112 CO 0.06 -0.15 0.18 0.00 -1.40 0.00 0.00 179.01 177.70 3ijt h ALA 113 N 0.79 0.57 0.10 3.43 0.00 -1.93 -0.74 119.26 121.48 3ijt h ALA 113 Ca 0.09 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3ijt h ALA 113 Cb 0.35 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3ijt h ALA 113 CO -0.23 0.17 -0.09 1.25 0.00 0.00 0.00 179.25 180.34 3ijt h LEU 114 N 0.56 -0.24 -1.22 0.00 6.46 -0.93 -0.97 115.31 118.98 3ijt h LEU 114 Ca 0.15 0.02 -0.04 0.00 -0.12 0.00 0.00 57.88 57.89 3ijt h LEU 114 Cb 0.18 0.08 -0.02 0.00 -0.73 0.00 0.00 40.66 40.18 3ijt h LEU 114 CO -0.01 -0.15 0.11 0.00 -0.62 0.00 0.00 178.44 177.77 3ijt h ALA 115 N 0.67 1.37 -0.51 1.25 0.00 0.28 0.05 119.26 122.37 3ijt h ALA 115 Ca 0.00 -0.17 -0.08 0.00 0.00 0.00 0.00 54.91 54.66 3ijt h ALA 115 Cb 0.20 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3ijt h ALA 115 CO -0.02 0.45 0.01 0.35 0.00 0.00 0.00 179.25 180.04 3ijt h PHE 116 N 0.63 0.97 -0.29 0.00 3.57 -0.80 -0.49 116.94 120.54 3ijt h PHE 116 Ca 0.14 -0.16 -0.11 0.00 3.53 0.00 0.00 57.97 61.37 3ijt h PHE 116 Cb 0.24 -0.26 -0.00 0.00 2.79 0.00 0.00 35.95 38.72 3ijt h PHE 116 CO 0.01 0.90 -0.27 1.25 -2.23 0.00 0.00 178.31 177.97 3ijt h LEU 117 N 0.76 0.73 -0.99 0.59 6.46 -0.74 -2.86 115.31 119.27 3ijt h LEU 117 Ca 0.15 -0.47 0.03 0.00 -0.12 0.00 0.00 57.88 57.47 3ijt h LEU 117 Cb 0.50 -0.20 -0.05 0.00 -0.73 0.00 0.00 40.66 40.18 3ijt h LEU 117 CO 0.02 1.04 0.65 0.50 -0.62 0.00 0.00 178.44 180.04 3ijt h LYS 118 N 0.43 1.25 0.27 1.25 3.64 -0.82 -1.09 116.57 121.49 3ijt h LYS 118 Ca 0.05 -0.08 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 3ijt h LYS 118 Cb 0.83 -0.28 -0.01 0.00 -0.41 0.00 0.00 32.23 32.37 3ijt h LYS 118 CO 0.07 0.83 -0.18 0.37 -2.27 0.00 0.00 179.45 178.27 3ijt h GLN 119 N 1.29 -0.42 -0.74 1.90 5.75 -0.98 -1.93 115.11 119.98 3ijt h GLN 119 Ca 0.38 0.03 0.07 0.00 -0.15 0.00 0.00 58.65 58.98 3ijt h GLN 119 Cb -0.06 0.10 -0.05 0.00 1.07 0.00 0.00 27.48 28.54 3ijt h GLN 119 CO -0.11 -0.28 0.48 0.82 -2.65 0.00 0.00 178.83 177.10 3ijt h ILE 120 N -0.43 1.00 0.00 2.39 2.04 -1.21 -1.61 117.51 119.69 3ijt h ILE 120 Ca -0.02 -0.26 0.00 0.00 1.00 0.00 0.00 64.86 65.58 3ijt h ILE 120 Cb 0.37 0.20 0.00 0.00 -0.74 0.00 0.00 36.82 36.64 3ijt h ILE 120 CO 0.02 0.14 0.00 0.33 0.00 0.00 0.00 178.15 178.63 3ijt n PHE 121 N -4.48 0.09 -0.22 1.37 7.35 -0.46 -4.27 117.46 116.84 3ijt n PHE 121 Ca 0.11 0.03 -0.04 0.00 -0.76 0.00 0.00 57.45 56.79 3ijt n PHE 121 Cb 0.25 -0.54 0.13 0.00 0.35 0.00 0.00 39.48 39.66 3ijt n PHE 121 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3ijt h ALA 122 N 2.90 1.14 -0.66 3.13 0.00 -0.49 -2.26 119.26 123.03 3ijt h ALA 122 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3ijt h ALA 122 Cb 0.50 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.01 3ijt h ALA 122 CO 0.00 0.61 0.00 -0.40 0.00 0.00 0.00 179.25 179.46 3ijt n ASP 123 N -4.28 3.75 -0.26 0.00 5.68 -1.26 -4.48 116.55 115.69 3ijt n ASP 123 Ca 0.06 -2.00 -0.07 0.00 -0.50 0.00 0.00 54.79 52.28 3ijt n ASP 123 Cb 0.19 -0.44 0.05 0.00 -1.14 0.00 0.00 41.12 39.79 3ijt n ASP 123 CO 0.00 0.00 0.00 0.58 -1.33 0.00 0.00 177.20 176.45 3ijt h VAL 124 N 3.82 1.26 -0.77 2.12 2.07 -1.62 -2.20 116.25 120.93 3ijt h VAL 124 Ca 0.00 -0.97 -0.02 0.00 0.82 0.00 0.00 66.70 66.53 3ijt h VAL 124 Cb 0.94 0.51 -0.04 0.00 -1.52 0.00 0.00 31.29 31.18 3ijt h VAL 124 CO 0.00 0.38 0.42 -0.65 0.02 0.00 0.00 177.57 177.74 3ijt h PRO 125 N 1.09 1.07 -0.29 1.57 0.11 -1.79 -1.54 132.00 132.22 3ijt h PRO 125 Ca 0.23 -0.12 -0.14 0.00 0.11 0.00 0.00 66.00 66.08 3ijt h PRO 125 Cb 0.37 -0.21 -0.00 0.00 0.11 0.00 0.00 31.00 31.26 3ijt h PRO 125 CO 0.00 0.78 -0.38 1.05 -0.21 0.00 0.00 178.00 179.25 3ijt h GLU 126 N 1.07 0.77 -0.51 1.05 4.11 -1.83 -0.93 114.58 118.31 3ijt h GLU 126 Ca 0.27 -0.44 0.10 0.00 0.07 0.00 0.00 59.36 59.36 3ijt h GLU 126 Cb 0.03 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 29.23 3ijt h GLU 126 CO -0.04 1.07 0.04 1.03 0.07 0.00 0.00 179.01 181.17 3ijt h SER 127 N 0.52 -0.14 -0.19 3.06 0.87 -1.20 0.18 113.55 116.65 3ijt h SER 127 Ca 0.03 0.11 -0.08 0.00 -1.23 0.00 0.00 61.79 60.62 3ijt h SER 127 Cb 0.97 0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 63.10 3ijt h SER 127 CO 0.09 -0.04 -0.13 0.58 -0.53 0.00 0.00 176.83 176.80 3ijt h VAL 128 N 0.16 1.24 -0.42 2.23 2.07 -1.19 -2.54 116.25 117.80 3ijt h VAL 128 Ca 0.26 -1.10 -0.05 0.00 0.82 0.00 0.00 66.70 66.63 3ijt h VAL 128 Cb 0.38 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.26 3ijt h VAL 128 CO -0.39 0.36 0.03 1.23 0.02 0.00 0.00 177.57 178.82 3ijt h GLY 129 N 0.96 0.70 1.19 2.17 0.00 0.32 -1.90 103.07 106.52 3ijt h GLY 129 Ca 0.09 -0.42 -0.09 0.00 0.00 0.00 0.00 47.33 46.91 3ijt h GLY 129 CO 0.03 0.39 -0.01 0.50 0.00 0.00 0.00 176.54 177.46 3ijt h LYS 130 N 0.62 0.97 -0.48 4.80 1.57 -0.31 -1.52 116.57 122.22 3ijt h LYS 130 Ca 0.13 -0.30 -0.05 0.00 -1.87 0.00 0.00 60.65 58.56 3ijt h LYS 130 Cb 0.35 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 3ijt h LYS 130 CO 0.01 0.96 0.09 1.25 -0.57 0.00 0.00 179.45 181.19 3ijt h LEU 131 N 0.89 0.75 0.25 2.94 5.85 -1.18 -1.21 115.31 123.60 3ijt h LEU 131 Ca 0.16 -0.25 0.01 0.00 0.84 0.00 0.00 57.88 58.64 3ijt h LEU 131 Cb 0.53 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.33 3ijt h LEU 131 CO 0.03 0.81 -0.49 0.50 -0.34 0.00 0.00 178.44 178.95 3ijt h LYS 132 N 0.65 -0.78 -0.97 1.25 1.63 -1.19 0.21 116.57 117.38 3ijt h LYS 132 Ca 0.15 0.05 0.13 0.00 -0.85 0.00 0.00 60.65 60.13 3ijt h LYS 132 Cb 0.37 0.18 -0.09 0.00 -0.60 0.00 0.00 32.23 32.09 3ijt h LYS 132 CO 0.01 -0.52 0.59 1.96 -3.45 0.00 0.00 179.45 178.04 3ijt h GLN 133 N -0.81 0.89 -0.24 1.90 4.20 -1.09 -1.60 115.11 118.36 3ijt h GLN 133 Ca -0.02 -0.05 -0.13 0.00 0.06 0.00 0.00 58.65 58.51 3ijt h GLN 133 Cb 0.77 -0.20 -0.00 0.00 0.30 0.00 0.00 27.48 28.35 3ijt h GLN 133 CO -0.20 0.59 -0.34 0.82 -0.67 0.00 0.00 178.83 179.02 3ijt h ILE 134 N 0.91 1.31 0.00 2.54 1.08 -1.00 -3.24 117.51 119.12 3ijt h ILE 134 Ca 0.49 -1.54 -0.08 0.00 -0.39 0.00 0.00 64.86 63.34 3ijt h ILE 134 Cb 0.53 1.73 -0.01 0.00 -3.07 0.00 0.00 36.82 36.01 3ijt h ILE 134 CO -0.29 0.48 -0.38 -0.07 -0.69 0.00 0.00 178.15 177.21 3ijt h LEU 135 N 0.36 0.00 -7.50 1.44 3.38 -0.39 -3.35 115.31 109.25 3ijt h LEU 135 Ca 0.02 0.00 -0.80 0.00 0.09 0.00 0.00 57.88 57.19 3ijt h LEU 135 Cb 0.93 0.00 -0.28 0.00 0.09 0.00 0.00 40.66 41.40 3ijt h LEU 135 CO 0.08 0.38 0.48 -0.62 0.09 0.00 0.00 178.44 178.85 3ijt n GLU 136 N -3.54 3.62 0.00 1.13 1.02 -0.65 -4.88 120.64 117.34 3ijt n GLU 136 Ca -0.00 -4.47 0.00 0.00 -0.02 0.00 0.00 57.16 52.67 3ijt n GLU 136 Cb 0.51 -2.55 0.00 0.00 -0.02 0.00 0.00 31.44 29.38 3ijt n GLU 136 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56