#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i2g h ASP 3 N 4.47 0.06 -3.61 0.00 3.32 -1.30 -3.45 116.42 115.91 1i2g h ASP 3 Ca -0.50 -0.07 -0.22 0.00 0.02 0.00 0.00 57.03 56.26 1i2g h ASP 3 Cb 1.21 -0.02 -0.29 0.00 0.22 0.00 0.00 39.33 40.45 1i2g h ASP 3 CO 0.63 1.06 -0.60 -0.31 -1.72 0.00 0.00 179.24 178.31 1i2g s TYR 4 N -2.68 -0.14 -0.19 4.55 2.02 -0.67 -4.98 117.35 115.27 1i2g s TYR 4 Ca -0.01 0.38 0.01 0.00 -0.37 0.00 0.00 57.07 57.08 1i2g s TYR 4 Cb 0.09 -0.03 0.04 0.00 -0.40 0.00 0.00 41.96 41.66 1i2g s TYR 4 CO 0.83 -0.11 -0.13 0.99 -1.57 0.00 0.00 175.55 175.56 1i2g s THR 5 N 0.61 1.74 -0.53 -0.71 2.01 -1.26 -0.86 115.64 116.64 1i2g s THR 5 Ca -0.05 -0.97 -0.05 0.00 0.31 0.00 0.00 61.69 60.94 1i2g s THR 5 Cb -0.06 -1.73 0.14 0.00 0.01 0.00 0.00 72.50 70.85 1i2g s THR 5 CO -0.03 0.27 0.36 0.00 -0.69 0.00 0.00 174.62 174.54 1i2g n GLY 7 N 4.25 2.31 0.00 0.00 0.00 -1.26 -1.25 105.19 109.25 1i2g n GLY 7 Ca 0.01 -0.01 0.11 0.00 0.00 0.00 0.00 46.02 46.13 1i2g n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1i2g n SER 8 N 10.17 0.78 -4.70 1.61 7.64 -1.26 -4.95 113.62 122.91 1i2g n SER 8 Ca 0.00 -0.69 -0.42 0.00 1.01 0.00 0.00 58.87 58.76 1i2g n SER 8 Cb 0.00 0.94 -0.03 0.00 -1.01 0.00 0.00 64.21 64.11 1i2g n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1i2g s ASN 9 N -3.25 7.24 -0.24 6.43 0.01 -0.38 -5.04 114.94 119.72 1i2g s ASN 9 Ca 0.07 1.75 -0.08 0.00 -0.71 0.00 0.00 52.86 53.89 1i2g s ASN 9 Cb 0.16 -2.57 -0.03 0.00 0.41 0.00 0.00 41.25 39.22 1i2g s ASN 9 CO 0.84 -0.38 0.08 0.00 -1.51 0.00 0.00 177.10 176.12 1i2g s TYR 11 N 1.35 1.86 0.40 0.00 2.02 -0.04 -5.02 117.35 117.93 1i2g s TYR 11 Ca 0.05 -0.37 0.08 0.00 -0.37 0.00 0.00 57.07 56.46 1i2g s TYR 11 Cb -0.15 -1.15 -0.00 0.00 -0.40 0.00 0.00 41.96 40.27 1i2g s TYR 11 CO 0.04 0.05 0.51 -1.54 -1.57 0.00 0.00 175.55 173.03 1i2g s SER 12 N -0.91 5.60 0.39 2.29 1.04 -1.26 -0.78 113.70 120.06 1i2g s SER 12 Ca 0.08 -0.43 0.08 0.00 0.48 0.00 0.00 55.95 56.15 1i2g s SER 12 Cb -0.09 -0.77 0.79 0.00 0.10 0.00 0.00 66.02 66.06 1i2g s SER 12 CO 0.01 -0.66 1.96 0.28 0.98 0.00 0.00 173.24 175.81 1i2g h SER 13 N 0.78 0.35 -0.40 7.02 0.02 -1.98 -1.74 113.55 117.61 1i2g h SER 13 Ca -0.42 -0.05 -0.06 0.00 -0.84 0.00 0.00 61.79 60.43 1i2g h SER 13 Cb 1.27 -0.09 -0.02 0.00 0.14 0.00 0.00 62.40 63.70 1i2g h SER 13 CO 0.49 0.39 0.06 0.77 -1.14 0.00 0.00 176.83 177.40 1i2g h SER 14 N 0.38 0.70 -0.12 3.07 4.64 -1.99 -0.37 113.55 119.86 1i2g h SER 14 Ca 0.09 -0.14 -0.00 0.00 -0.47 0.00 0.00 61.79 61.26 1i2g h SER 14 Cb 0.22 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 62.11 1i2g h SER 14 CO 0.00 0.74 0.06 0.44 -0.87 0.00 0.00 176.83 177.20 1i2g h ASP 15 N 0.71 0.16 -0.14 4.97 3.32 -1.71 -1.42 116.42 122.31 1i2g h ASP 15 Ca 0.15 -0.12 -0.10 0.00 0.02 0.00 0.00 57.03 56.98 1i2g h ASP 15 Cb 0.35 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.85 1i2g h ASP 15 CO 0.01 0.24 -0.23 0.71 -1.72 0.00 0.00 179.24 178.25 1i2g h THR 16 N 0.07 1.26 -0.41 0.35 1.35 -1.22 -1.90 112.91 112.42 1i2g h THR 16 Ca 0.04 -1.26 -0.09 0.00 -0.55 0.00 0.00 66.41 64.55 1i2g h THR 16 Cb 0.12 1.28 -0.01 0.00 -1.73 0.00 0.00 68.15 67.81 1i2g h THR 16 CO -0.01 0.41 -0.09 0.28 -0.25 0.00 0.00 175.52 175.86 1i2g h SER 17 N 0.51 0.80 -0.53 5.36 0.02 -0.94 -0.03 113.55 118.72 1i2g h SER 17 Ca 0.08 -0.36 -0.04 0.00 -0.84 0.00 0.00 61.79 60.62 1i2g h SER 17 Cb 0.67 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.97 1i2g h SER 17 CO 0.05 0.97 0.16 0.74 -1.14 0.00 0.00 176.83 177.61 1i2g h THR 18 N 0.61 1.24 -0.22 -2.27 2.02 -1.15 -0.27 112.91 112.87 1i2g h THR 18 Ca 0.10 -0.80 -0.04 0.00 0.77 0.00 0.00 66.41 66.44 1i2g h THR 18 Cb 0.62 0.75 -0.01 0.00 -1.74 0.00 0.00 68.15 67.78 1i2g h THR 18 CO 0.04 0.30 -0.03 0.00 0.37 0.00 0.00 175.52 176.19 1i2g h ALA 19 N 1.02 0.29 -0.70 6.16 0.00 -1.27 -2.85 119.26 121.93 1i2g h ALA 19 Ca 0.17 -0.24 0.01 0.00 0.00 0.00 0.00 54.91 54.85 1i2g h ALA 19 Cb 0.29 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 1i2g h ALA 19 CO -0.00 0.06 0.46 0.37 0.00 0.00 0.00 179.25 180.13 1i2g h GLN 20 N 0.14 0.91 -0.83 0.00 4.15 -0.88 -1.96 115.11 116.65 1i2g h GLN 20 Ca 0.06 -0.05 0.01 0.00 0.77 0.00 0.00 58.65 59.43 1i2g h GLN 20 Cb 0.47 -0.21 -0.04 0.00 0.21 0.00 0.00 27.48 27.91 1i2g h GLN 20 CO 0.02 0.60 0.54 0.00 -1.93 0.00 0.00 178.83 178.06 1i2g h ALA 21 N 1.26 1.39 -0.12 3.38 0.00 -1.00 0.16 119.26 124.33 1i2g h ALA 21 Ca 0.26 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 55.02 1i2g h ALA 21 Cb -0.11 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.35 1i2g h ALA 21 CO -0.06 0.56 -0.22 0.00 0.00 0.00 0.00 179.25 179.53 1i2g h ALA 22 N 1.46 0.19 -0.61 0.00 0.00 -1.23 -2.30 119.26 116.78 1i2g h ALA 22 Ca 0.30 -0.37 -0.10 0.00 0.00 0.00 0.00 54.91 54.74 1i2g h ALA 22 Cb -0.11 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1i2g h ALA 22 CO -0.06 0.15 -0.00 0.78 0.00 0.00 0.00 179.25 180.11 1i2g h GLY 23 N -0.06 1.16 1.11 0.00 0.00 -1.12 -2.54 103.07 101.62 1i2g h GLY 23 Ca 0.01 -0.85 -0.09 0.00 0.00 0.00 0.00 47.33 46.39 1i2g h GLY 23 CO 0.05 0.78 0.04 -1.82 0.00 0.00 0.00 176.54 175.60 1i2g h TYR 24 N 0.97 1.16 -0.67 5.60 3.20 -0.73 -1.49 116.97 125.01 1i2g h TYR 24 Ca 0.17 -0.18 -0.01 0.00 3.14 0.00 0.00 58.73 61.84 1i2g h TYR 24 Cb 0.56 -0.31 -0.03 0.00 1.54 0.00 0.00 36.73 38.49 1i2g h TYR 24 CO 0.04 1.00 0.36 -0.22 -1.64 0.00 0.00 178.16 177.70 1i2g h LYS 25 N 0.99 0.94 -0.66 1.82 3.64 -1.29 -0.52 116.57 121.49 1i2g h LYS 25 Ca 0.18 -0.11 -0.08 0.00 -1.27 0.00 0.00 60.65 59.37 1i2g h LYS 25 Cb 0.51 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 32.12 1i2g h LYS 25 CO 0.02 0.71 0.11 -0.07 -2.27 0.00 0.00 179.45 177.96 1i2g h LEU 26 N 0.92 1.04 -0.55 5.20 3.38 -1.26 -2.04 115.31 122.00 1i2g h LEU 26 Ca 0.24 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1i2g h LEU 26 Cb 0.05 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.50 1i2g h LEU 26 CO -0.04 1.03 0.36 -0.74 0.09 0.00 0.00 178.44 179.13 1i2g h HIS 27 N 1.02 0.69 -0.54 1.13 2.76 -0.73 0.09 115.15 119.57 1i2g h HIS 27 Ca 0.20 0.01 -0.09 0.00 -2.20 0.00 0.00 60.37 58.30 1i2g h HIS 27 Cb 0.43 -0.23 -0.02 0.00 1.55 0.00 0.00 27.41 29.13 1i2g h HIS 27 CO 0.03 0.44 -0.02 0.93 -1.30 0.00 0.00 177.93 178.02 1i2g h GLU 28 N 0.74 0.93 -0.00 5.26 4.39 -0.87 -2.38 114.58 122.65 1i2g h GLU 28 Ca 0.20 -0.28 0.00 0.00 0.34 0.00 0.00 59.36 59.62 1i2g h GLU 28 Cb -0.07 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.49 1i2g h GLU 28 CO -0.04 0.93 -0.01 -0.25 -1.16 0.00 0.00 179.01 178.48 1i2g n ASP 29 N -4.19 0.04 -2.70 1.42 8.00 -0.79 -4.92 116.55 113.42 1i2g n ASP 29 Ca 0.03 -0.42 -0.17 0.00 0.71 0.00 0.00 54.79 54.93 1i2g n ASP 29 Cb 0.33 -0.19 0.06 0.00 -0.02 0.00 0.00 41.12 41.30 1i2g n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i2g n GLY 30 N 1.20 -0.11 3.37 0.44 0.00 -0.48 -5.03 105.19 104.58 1i2g n GLY 30 Ca 0.17 -0.01 -0.23 0.00 0.00 0.00 0.00 46.02 45.94 1i2g n GLY 30 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1i2g s GLU 31 N -5.94 1.37 0.08 1.61 1.03 -0.10 -5.03 118.70 111.72 1i2g s GLU 31 Ca 0.42 -1.46 0.02 0.00 0.03 0.00 0.00 54.97 53.98 1i2g s GLU 31 Cb -0.18 -1.51 -0.04 0.00 -0.80 0.00 0.00 34.13 31.60 1i2g s GLU 31 CO 0.52 0.31 -0.08 0.95 -1.33 0.00 0.00 175.26 175.63 1i2g s THR 32 N -1.96 0.73 0.08 1.83 -4.23 -1.26 -4.29 115.64 106.53 1i2g s THR 32 Ca 0.18 -1.64 0.04 0.00 -1.18 0.00 0.00 61.69 59.09 1i2g s THR 32 Cb -0.06 -1.33 -0.03 0.00 1.34 0.00 0.00 72.50 72.42 1i2g s THR 32 CO 0.08 -0.66 -0.12 0.68 -0.54 0.00 0.00 174.62 174.05 1i2g s VAL 33 N -2.74 1.01 0.00 2.29 -7.23 0.91 -4.87 120.40 109.76 1i2g s VAL 33 Ca 0.05 -1.37 0.00 0.00 -1.81 0.00 0.00 61.98 58.85 1i2g s VAL 33 Cb -0.01 -1.09 0.00 0.00 0.56 0.00 0.00 36.38 35.84 1i2g s VAL 33 CO -0.02 -0.33 0.00 0.61 -0.31 0.00 0.00 175.10 175.05 1i2g n GLY 34 N 1.11 -0.82 0.24 2.32 0.00 -1.25 -1.37 105.19 105.41 1i2g n GLY 34 Ca -0.20 -1.63 0.10 0.00 0.00 0.00 0.00 46.02 44.29 1i2g n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1i2g h SER 35 N 0.00 0.00 -0.45 1.61 4.64 -1.87 -2.18 113.55 115.30 1i2g h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1i2g h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1i2g h SER 35 CO 0.00 0.19 0.00 0.59 -0.87 0.00 0.00 176.83 176.74 1i2g n ASN 36 N -3.74 2.59 -3.41 4.97 5.03 -1.26 -5.00 115.26 114.43 1i2g n ASN 36 Ca -0.02 -1.97 -0.13 0.00 0.87 0.00 0.00 54.58 53.33 1i2g n ASN 36 Cb 0.30 -0.30 0.00 0.00 -1.02 0.00 0.00 39.78 38.76 1i2g n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1i2g n SER 37 N 0.91 -6.33 -4.88 6.41 7.64 -0.82 -4.90 113.62 111.65 1i2g n SER 37 Ca 0.17 -0.47 -0.35 0.00 1.01 0.00 0.00 58.87 59.22 1i2g n SER 37 Cb 0.42 -3.46 -0.05 0.00 -1.01 0.00 0.00 64.21 60.11 1i2g n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1i2g s TYR 38 N -2.92 3.60 0.44 1.43 2.02 -0.47 -3.65 117.35 117.80 1i2g s TYR 38 Ca 0.03 0.59 -0.10 0.00 -0.37 0.00 0.00 57.07 57.21 1i2g s TYR 38 Cb -0.00 -1.99 -0.06 0.00 -0.40 0.00 0.00 41.96 39.50 1i2g s TYR 38 CO 0.82 0.65 0.81 -1.25 -1.57 0.00 0.00 175.55 175.02 1i2g s PRO 39 N -1.50 3.74 0.16 -1.71 0.04 -1.26 -0.07 135.00 134.40 1i2g s PRO 39 Ca 0.24 0.48 -0.03 0.00 0.04 0.00 0.00 61.00 61.73 1i2g s PRO 39 Cb -0.13 -2.35 -0.03 0.00 0.04 0.00 0.00 34.50 32.03 1i2g s PRO 39 CO 0.13 -0.12 0.12 -3.38 0.04 0.00 0.00 177.00 173.79 1i2g s HIS 40 N -2.51 0.85 0.36 0.56 -3.43 -1.16 -4.90 115.29 105.05 1i2g s HIS 40 Ca 0.51 -1.18 -0.28 0.00 -0.80 0.00 0.00 55.06 53.31 1i2g s HIS 40 Cb -0.10 -0.41 -0.11 0.00 -1.43 0.00 0.00 32.58 30.52 1i2g s HIS 40 CO 0.35 -0.60 1.50 1.17 -2.00 0.00 0.00 174.74 175.17 1i2g n LYS 41 N -0.17 2.65 -3.85 -0.38 4.81 -1.26 -0.96 118.16 119.00 1i2g n LYS 41 Ca -0.04 0.93 -0.36 0.00 -0.87 0.00 0.00 58.31 57.98 1i2g n LYS 41 Cb 0.64 -2.67 -0.13 0.00 0.02 0.00 0.00 35.03 32.89 1i2g n LYS 41 CO 0.00 0.00 0.00 -0.47 1.17 0.00 0.00 177.40 178.10 1i2g s TYR 42 N -0.87 3.05 -0.86 5.64 5.04 0.08 -4.67 117.35 124.75 1i2g s TYR 42 Ca 0.56 -0.99 0.27 0.00 -2.44 0.00 0.00 57.07 54.46 1i2g s TYR 42 Cb -0.49 -2.16 0.89 0.00 0.35 0.00 0.00 41.96 40.55 1i2g s TYR 42 CO 0.60 -0.56 1.74 0.09 -1.34 0.00 0.00 175.55 176.08 1i2g n ASN 43 N 4.81 0.43 -3.26 4.32 5.03 -1.26 -4.25 115.26 121.08 1i2g n ASN 43 Ca -0.16 0.39 -0.18 0.00 0.87 0.00 0.00 54.58 55.50 1i2g n ASN 43 Cb 0.49 -0.43 0.08 0.00 -1.02 0.00 0.00 39.78 38.90 1i2g n ASN 43 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1i2g n ASN 44 N -1.84 -3.38 0.17 6.41 5.15 -1.26 -4.90 115.26 115.61 1i2g n ASN 44 Ca 0.06 -0.54 0.06 0.00 -0.60 0.00 0.00 54.58 53.56 1i2g n ASN 44 Cb 0.38 -4.71 0.56 0.00 -0.53 0.00 0.00 39.78 35.48 1i2g n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1i2g h TYR 45 N -1.99 0.17 0.00 1.20 0.05 -2.00 -1.76 116.97 112.63 1i2g h TYR 45 Ca -0.53 0.00 -0.03 0.00 0.05 0.00 0.00 58.73 58.22 1i2g h TYR 45 Cb 1.32 -0.06 -0.00 0.00 1.01 0.00 0.00 36.73 39.00 1i2g h TYR 45 CO 0.42 0.12 -0.14 0.93 -1.05 0.00 0.00 178.16 178.44 1i2g h GLU 46 N 0.18 0.00 -1.39 4.88 3.07 -1.94 -3.47 114.58 115.91 1i2g h GLU 46 Ca 0.05 0.00 -0.07 0.00 -0.50 0.00 0.00 59.36 58.83 1i2g h GLU 46 Cb 0.01 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 27.93 1i2g h GLU 46 CO -0.01 0.14 -0.11 0.41 -1.40 0.00 0.00 179.01 178.04 1i2g n GLY 47 N -0.41 0.51 3.76 -3.84 0.00 -0.66 -5.02 105.19 99.53 1i2g n GLY 47 Ca -0.01 -0.59 -0.36 0.00 0.00 0.00 0.00 46.02 45.06 1i2g n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1i2g s PHE 48 N -2.74 2.47 -1.25 1.61 0.08 -1.26 -4.93 117.98 111.95 1i2g s PHE 48 Ca 0.07 1.52 -0.10 0.00 0.12 0.00 0.00 56.93 58.53 1i2g s PHE 48 Cb -0.03 -3.44 0.18 0.00 -0.57 0.00 0.00 43.02 39.16 1i2g s PHE 48 CO 0.08 -2.06 1.73 -0.25 -0.10 0.00 0.00 175.22 174.63 1i2g n ASP 49 N -1.48 5.19 -4.72 1.36 10.43 -1.26 -5.00 116.55 121.07 1i2g n ASP 49 Ca 0.13 -3.09 -0.42 0.00 2.57 0.00 0.00 54.79 53.98 1i2g n ASP 49 Cb 0.50 -1.49 -0.03 0.00 1.84 0.00 0.00 41.12 41.93 1i2g n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.07 0.00 0.00 177.20 175.77 1i2g s PHE 50 N 0.53 3.46 -0.11 1.24 0.08 -1.26 -4.94 117.98 116.99 1i2g s PHE 50 Ca 0.40 1.37 0.16 0.00 0.12 0.00 0.00 56.93 58.98 1i2g s PHE 50 Cb 0.06 -3.40 0.17 0.00 -0.57 0.00 0.00 43.02 39.28 1i2g s PHE 50 CO 0.01 -1.14 1.49 0.66 -0.10 0.00 0.00 175.22 176.14 1i2g h SER 51 N 6.28 0.00 -2.87 1.36 4.64 -1.95 -3.46 113.55 117.55 1i2g h SER 51 Ca -0.42 0.00 -0.47 0.00 -0.47 0.00 0.00 61.79 60.43 1i2g h SER 51 Cb 1.21 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.33 1i2g h SER 51 CO 0.79 0.48 -0.11 0.68 -0.87 0.00 0.00 176.83 177.80 1i2g s VAL 52 N -3.06 4.54 0.68 0.95 -7.23 -1.26 -5.09 120.40 109.93 1i2g s VAL 52 Ca 0.03 -0.40 -0.11 0.00 -1.81 0.00 0.00 61.98 59.69 1i2g s VAL 52 Cb 0.08 -3.67 0.00 0.00 0.56 0.00 0.00 36.38 33.35 1i2g s VAL 52 CO 0.73 -0.48 1.07 -0.94 -0.31 0.00 0.00 175.10 175.17 1i2g s SER 53 N -4.13 5.63 0.67 4.85 1.04 -1.26 -5.06 113.70 115.44 1i2g s SER 53 Ca 0.45 1.28 -0.02 0.00 0.48 0.00 0.00 55.95 58.14 1i2g s SER 53 Cb -0.10 -2.16 0.09 0.00 0.10 0.00 0.00 66.02 63.95 1i2g s SER 53 CO 0.38 -1.24 0.94 -0.94 0.98 0.00 0.00 173.24 173.36 1i2g s SER 54 N -4.22 4.68 0.65 7.02 1.04 -1.26 -4.68 113.70 116.93 1i2g s SER 54 Ca 0.57 -0.06 -0.15 0.00 0.48 0.00 0.00 55.95 56.79 1i2g s SER 54 Cb -0.11 -0.52 -0.01 0.00 0.10 0.00 0.00 66.02 65.48 1i2g s SER 54 CO 0.53 -1.62 1.11 -2.16 0.98 0.00 0.00 173.24 172.08 1i2g s PRO 55 N -5.08 2.87 0.11 4.02 0.04 -1.26 -4.77 135.00 130.94 1i2g s PRO 55 Ca 0.63 1.40 0.06 0.00 0.04 0.00 0.00 61.00 63.12 1i2g s PRO 55 Cb -0.08 -1.96 -0.04 0.00 0.04 0.00 0.00 34.50 32.46 1i2g s PRO 55 CO 0.43 -1.20 -0.03 0.71 0.04 0.00 0.00 177.00 176.95 1i2g s TYR 56 N -2.30 2.89 -0.01 0.56 2.02 -1.26 -3.01 117.35 116.24 1i2g s TYR 56 Ca 0.67 -0.09 0.02 0.00 -0.37 0.00 0.00 57.07 57.31 1i2g s TYR 56 Cb -0.21 -1.47 -0.01 0.00 -0.40 0.00 0.00 41.96 39.88 1i2g s TYR 56 CO 0.40 0.47 -0.07 0.71 -1.57 0.00 0.00 175.55 175.49 1i2g s TYR 57 N -1.38 0.66 -0.05 2.71 2.02 0.81 -0.74 117.35 121.37 1i2g s TYR 57 Ca 0.25 -0.13 -0.02 0.00 -0.37 0.00 0.00 57.07 56.80 1i2g s TYR 57 Cb -0.11 -0.43 -0.04 0.00 -0.40 0.00 0.00 41.96 40.99 1i2g s TYR 57 CO 0.17 -0.01 0.06 -1.83 -1.57 0.00 0.00 175.55 172.37 1i2g s GLU 58 N -0.16 3.11 -0.08 -0.62 -1.05 -0.14 -1.60 118.70 118.16 1i2g s GLU 58 Ca 0.03 -0.39 -0.05 0.00 -0.15 0.00 0.00 54.97 54.41 1i2g s GLU 58 Cb -0.03 -2.90 0.03 0.00 -0.44 0.00 0.00 34.13 30.79 1i2g s GLU 58 CO -0.00 0.69 0.20 -0.46 0.95 0.00 0.00 175.26 176.64 1i2g s TRP 59 N -1.06 -0.24 0.33 4.83 -0.11 -0.50 -3.01 118.94 119.18 1i2g s TRP 59 Ca 0.18 0.60 -0.29 0.00 1.22 0.00 0.00 56.10 57.81 1i2g s TRP 59 Cb -0.12 0.02 -0.10 0.00 -1.50 0.00 0.00 33.47 31.77 1i2g s TRP 59 CO 0.08 -0.17 1.39 -2.14 -4.62 0.00 0.00 176.95 171.49 1i2g s PRO 60 N 0.82 4.27 -0.15 5.86 0.02 -1.26 -0.15 135.00 144.41 1i2g s PRO 60 Ca -0.06 2.34 0.02 0.00 0.02 0.00 0.00 61.00 63.32 1i2g s PRO 60 Cb -0.07 -3.05 0.01 0.00 0.02 0.00 0.00 34.50 31.40 1i2g s PRO 60 CO -0.05 -0.34 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.58 1i2g s ILE 61 N -0.87 2.21 -0.04 2.83 2.07 -0.89 -4.53 121.20 121.98 1i2g s ILE 61 Ca 0.52 -0.93 -0.12 0.00 -1.41 0.00 0.00 60.65 58.72 1i2g s ILE 61 Cb -0.42 -1.90 -0.05 0.00 0.13 0.00 0.00 42.46 40.22 1i2g s ILE 61 CO 0.54 0.54 0.31 -0.76 -1.91 0.00 0.00 174.94 173.66 1i2g s LEU 62 N 0.84 4.44 0.53 8.50 1.43 -1.26 -4.42 118.68 128.74 1i2g s LEU 62 Ca -0.06 0.78 0.27 0.00 -1.03 0.00 0.00 54.13 54.09 1i2g s LEU 62 Cb -0.15 -2.42 1.51 0.00 0.03 0.00 0.00 46.19 45.15 1i2g s LEU 62 CO -0.02 0.35 2.11 0.77 0.23 0.00 0.00 176.35 179.79 1i2g h SER 63 N 4.74 0.00 0.82 2.29 4.64 -1.97 -2.44 113.55 121.64 1i2g h SER 63 Ca -0.53 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.79 1i2g h SER 63 Cb 1.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 1i2g h SER 63 CO 0.61 0.10 0.00 0.77 -0.87 0.00 0.00 176.83 177.43 1i2g h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.98 -3.46 113.55 117.71 1i2g h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1i2g h SER 64 Cb 0.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1i2g h SER 64 CO 0.01 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.58 1i2g n GLY 65 N 0.13 1.24 3.80 -0.77 0.00 -0.92 -5.05 105.19 103.62 1i2g n GLY 65 Ca 0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.70 1i2g n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i2g s ASP 66 N -2.12 6.68 0.07 1.61 1.01 -1.26 -4.99 116.67 117.67 1i2g s ASP 66 Ca 0.00 1.87 -0.28 0.00 0.71 0.00 0.00 52.55 54.85 1i2g s ASP 66 Cb 0.00 -2.56 -0.05 0.00 1.01 0.00 0.00 42.92 41.32 1i2g s ASP 66 CO 0.00 -0.54 0.89 -0.69 0.21 0.00 0.00 175.17 175.04 1i2g s VAL 67 N -1.95 4.65 0.25 -1.27 1.01 -1.26 -4.13 120.40 117.70 1i2g s VAL 67 Ca 0.63 1.90 -0.31 0.00 0.00 0.00 0.00 61.98 64.19 1i2g s VAL 67 Cb -0.15 -4.24 -0.12 0.00 0.00 0.00 0.00 36.38 31.86 1i2g s VAL 67 CO 0.20 0.31 1.62 0.00 0.00 0.00 0.00 175.10 177.23 1i2g n TYR 68 N 2.99 2.73 -1.93 5.22 9.36 -1.26 -4.90 117.16 129.37 1i2g n TYR 68 Ca 0.01 0.20 0.01 0.00 3.32 0.00 0.00 57.90 61.44 1i2g n TYR 68 Cb 0.50 -2.61 0.02 0.00 -0.63 0.00 0.00 39.34 36.62 1i2g n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1i2g n SER 69 N 2.84 0.28 0.00 2.98 3.41 -1.26 -5.03 113.62 116.83 1i2g n SER 69 Ca 0.12 -2.11 0.00 0.00 -0.26 0.00 0.00 58.87 56.61 1i2g n SER 69 Cb 0.35 -0.23 0.00 0.00 -0.26 0.00 0.00 64.21 64.07 1i2g n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1i2g n GLY 70 N -0.13 4.04 0.00 5.00 0.00 -1.26 -4.76 105.19 108.09 1i2g n GLY 70 Ca 0.02 -0.79 0.00 0.00 0.00 0.00 0.00 46.02 45.25 1i2g n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i2g n GLY 71 N 0.00 -0.73 3.66 -0.02 0.00 -1.26 -3.90 105.19 102.94 1i2g n GLY 71 Ca 0.00 -0.83 -0.42 0.00 0.00 0.00 0.00 46.02 44.77 1i2g n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1i2g s SER 72 N -1.37 6.59 0.39 1.61 0.15 -1.26 -4.78 113.70 115.02 1i2g s SER 72 Ca 0.00 2.42 0.27 0.00 0.70 0.00 0.00 55.95 59.34 1i2g s SER 72 Cb 0.00 -2.54 0.90 0.00 -1.71 0.00 0.00 66.02 62.67 1i2g s SER 72 CO 0.00 -0.96 1.78 1.55 1.20 0.00 0.00 173.24 176.81 1i2g h PRO 73 N 9.68 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 141.76 1i2g h PRO 73 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1i2g h PRO 73 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1i2g h PRO 73 CO 0.95 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.13 1i2g n GLY 74 N 0.57 -1.38 0.01 1.56 0.00 -1.26 -4.49 105.19 100.20 1i2g n GLY 74 Ca 0.03 -1.27 0.10 0.00 0.00 0.00 0.00 46.02 44.88 1i2g n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i2g n ALA 75 N 1.30 3.36 -2.75 4.61 0.00 -1.26 -4.99 120.51 120.77 1i2g n ALA 75 Ca 0.00 -0.53 -0.34 0.00 0.00 0.00 0.00 53.44 52.57 1i2g n ALA 75 Cb 0.00 -0.74 -0.05 0.00 0.00 0.00 0.00 19.45 18.66 1i2g n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1i2g s ASP 76 N -4.00 6.50 0.01 0.00 1.01 -1.26 -1.32 116.67 117.60 1i2g s ASP 76 Ca -0.03 0.56 -0.02 0.00 0.71 0.00 0.00 52.55 53.77 1i2g s ASP 76 Cb 0.14 -2.09 -0.01 0.00 1.01 0.00 0.00 42.92 41.97 1i2g s ASP 76 CO 0.87 0.24 0.02 -0.13 0.21 0.00 0.00 175.17 176.38 1i2g s ARG 77 N -1.84 0.32 -0.07 8.23 1.81 -0.13 -2.09 118.95 125.19 1i2g s ARG 77 Ca 0.29 -0.47 -0.01 0.00 -1.72 0.00 0.00 55.73 53.82 1i2g s ARG 77 Cb -0.13 0.12 -0.03 0.00 -0.45 0.00 0.00 34.95 34.46 1i2g s ARG 77 CO 0.17 -0.06 0.01 0.14 -0.68 0.00 0.00 175.30 174.88 1i2g s VAL 78 N -1.25 4.32 -0.18 3.52 -7.23 0.78 -1.49 120.40 118.88 1i2g s VAL 78 Ca -0.14 -0.31 -0.01 0.00 -1.81 0.00 0.00 61.98 59.71 1i2g s VAL 78 Cb -0.08 -2.84 -0.00 0.00 0.56 0.00 0.00 36.38 34.01 1i2g s VAL 78 CO -0.00 0.55 -0.12 -0.69 -0.31 0.00 0.00 175.10 174.53 1i2g s VAL 79 N -0.94 2.83 0.21 1.32 1.01 0.01 -1.41 120.40 123.43 1i2g s VAL 79 Ca 0.15 -0.70 0.07 0.00 0.00 0.00 0.00 61.98 61.50 1i2g s VAL 79 Cb -0.11 -2.23 -0.05 0.00 0.00 0.00 0.00 36.38 33.99 1i2g s VAL 79 CO 0.04 0.49 -0.12 0.72 0.00 0.00 0.00 175.10 176.24 1i2g s PHE 80 N 1.07 1.70 0.13 5.22 -0.12 -0.63 0.04 117.98 125.39 1i2g s PHE 80 Ca -0.00 -0.63 0.01 0.00 -0.05 0.00 0.00 56.93 56.26 1i2g s PHE 80 Cb -0.15 -0.84 0.01 0.00 -0.63 0.00 0.00 43.02 41.42 1i2g s PHE 80 CO -0.03 0.29 0.11 0.27 -0.05 0.00 0.00 175.22 175.81 1i2g n ASN 81 N -0.40 1.33 0.27 1.98 0.23 -0.58 -0.13 115.26 117.96 1i2g n ASN 81 Ca -0.08 -1.44 0.13 0.00 -0.53 0.00 0.00 54.58 52.66 1i2g n ASN 81 Cb 0.61 -0.02 0.74 0.00 -2.08 0.00 0.00 39.78 39.04 1i2g n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1i2g h GLU 82 N 0.00 0.00 -0.64 -3.83 4.57 -1.81 -2.59 114.58 110.29 1i2g h GLU 82 Ca -0.08 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.10 1i2g h GLU 82 Cb 0.30 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.89 1i2g h GLU 82 CO 0.13 0.11 0.00 0.09 -1.18 0.00 0.00 179.01 178.15 1i2g n ASN 83 N -3.64 4.08 -2.76 1.04 5.03 -1.26 -4.92 115.26 112.84 1i2g n ASN 83 Ca -0.02 -2.43 -0.20 0.00 0.87 0.00 0.00 54.58 52.81 1i2g n ASN 83 Cb 0.23 -0.54 0.04 0.00 -1.02 0.00 0.00 39.78 38.49 1i2g n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1i2g n ASN 84 N 0.79 -5.57 -4.77 6.41 4.05 -0.97 -5.02 115.26 110.18 1i2g n ASN 84 Ca 0.21 -0.31 -0.34 0.00 0.45 0.00 0.00 54.58 54.59 1i2g n ASN 84 Cb 0.79 -4.34 -0.08 0.00 1.23 0.00 0.00 39.78 37.39 1i2g n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1i2g s GLN 85 N -5.70 3.13 -0.22 1.20 -0.21 -1.26 -4.92 119.66 111.68 1i2g s GLN 85 Ca 0.33 -0.38 -0.29 0.00 0.02 0.00 0.00 55.36 55.04 1i2g s GLN 85 Cb -0.15 -2.91 0.01 0.00 1.00 0.00 0.00 33.01 30.96 1i2g s GLN 85 CO 0.41 0.69 1.05 -1.17 -2.12 0.00 0.00 175.29 174.16 1i2g s LEU 86 N -1.31 4.12 -0.06 2.90 2.96 -1.26 -1.52 118.68 124.49 1i2g s LEU 86 Ca 0.18 1.41 -0.04 0.00 -0.22 0.00 0.00 54.13 55.46 1i2g s LEU 86 Cb -0.12 -3.54 -0.27 0.00 0.50 0.00 0.00 46.19 42.76 1i2g s LEU 86 CO 0.08 -0.66 0.59 0.00 -1.32 0.00 0.00 176.35 175.05 1i2g h ALA 87 N 7.47 0.38 0.00 5.97 0.00 -0.73 -3.47 119.26 128.88 1i2g h ALA 87 Ca -0.20 -1.28 0.00 0.00 0.00 0.00 0.00 54.91 53.43 1i2g h ALA 87 Cb 1.07 0.52 0.00 0.00 0.00 0.00 0.00 17.79 19.38 1i2g h ALA 87 CO 0.97 1.25 0.00 0.41 0.00 0.00 0.00 179.25 181.87 1i2g n GLY 88 N 1.83 -0.19 3.01 0.00 0.00 -1.08 -4.72 105.19 104.04 1i2g n GLY 88 Ca -0.24 -1.02 -0.29 0.00 0.00 0.00 0.00 46.02 44.47 1i2g n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1i2g s VAL 89 N -2.00 1.45 0.33 1.61 1.01 -1.26 -0.81 120.40 120.72 1i2g s VAL 89 Ca 0.00 -0.58 0.05 0.00 0.00 0.00 0.00 61.98 61.45 1i2g s VAL 89 Cb 0.00 -1.36 -0.06 0.00 0.00 0.00 0.00 36.38 34.95 1i2g s VAL 89 CO 0.00 0.44 0.03 0.27 0.00 0.00 0.00 175.10 175.83 1i2g s ILE 90 N 1.34 1.40 0.03 2.22 -4.36 -0.56 -1.18 121.20 120.11 1i2g s ILE 90 Ca 0.01 -2.03 -0.19 0.00 -0.26 0.00 0.00 60.65 58.18 1i2g s ILE 90 Cb -0.13 -2.74 0.04 0.00 1.25 0.00 0.00 42.46 40.87 1i2g s ILE 90 CO -0.07 -0.07 0.43 0.28 0.24 0.00 0.00 174.94 175.75 1i2g s THR 91 N -3.15 0.05 -0.58 8.37 -1.32 -0.14 -0.95 115.64 117.91 1i2g s THR 91 Ca 0.35 -0.41 0.24 0.00 -1.21 0.00 0.00 61.69 60.66 1i2g s THR 91 Cb 0.08 -0.92 0.19 0.00 -1.51 0.00 0.00 72.50 70.33 1i2g s THR 91 CO 0.15 -0.22 1.51 0.45 -2.21 0.00 0.00 174.62 174.29 1i2g h HIS 92 N 3.06 0.00 -2.68 9.09 3.86 -1.42 -0.68 115.15 126.38 1i2g h HIS 92 Ca -0.31 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.37 1i2g h HIS 92 Cb 1.20 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.70 1i2g h HIS 92 CO 0.41 0.00 1.00 0.99 0.86 0.00 0.00 177.93 181.19 1i2g s THR 93 N -3.18 2.81 0.00 2.45 2.01 -1.26 -1.64 115.64 116.84 1i2g s THR 93 Ca 0.07 0.37 0.00 0.00 0.31 0.00 0.00 61.69 62.44 1i2g s THR 93 Cb 0.11 -3.24 0.00 0.00 0.01 0.00 0.00 72.50 69.38 1i2g s THR 93 CO 0.67 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.22 1i2g n GLY 94 N 4.00 0.70 3.46 4.40 0.00 -1.26 -4.79 105.19 111.70 1i2g n GLY 94 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.88 1i2g n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i2g s ALA 95 N -2.75 2.59 0.27 4.61 0.00 -0.65 -4.99 121.76 120.84 1i2g s ALA 95 Ca 0.00 -1.37 -0.29 0.00 0.00 0.00 0.00 51.96 50.29 1i2g s ALA 95 Cb 0.00 -0.58 -0.09 0.00 0.00 0.00 0.00 23.12 22.45 1i2g s ALA 95 CO 0.00 0.58 1.01 0.45 0.00 0.00 0.00 175.76 177.79 1i2g s SER 96 N -2.07 7.43 1.21 0.00 0.15 -1.26 -4.81 113.70 114.36 1i2g s SER 96 Ca 0.17 2.07 0.00 0.00 0.70 0.00 0.00 55.95 58.88 1i2g s SER 96 Cb -0.10 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.59 1i2g s SER 96 CO 0.09 -0.01 0.00 0.61 1.20 0.00 0.00 173.24 175.13 1i2g n GLY 97 N 1.24 3.32 1.72 9.45 0.00 -1.26 -1.38 105.19 118.28 1i2g n GLY 97 Ca -0.01 0.05 0.08 0.00 0.00 0.00 0.00 46.02 46.14 1i2g n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1i2g n ASN 98 N 4.50 5.28 -4.78 1.61 2.85 -1.26 -4.97 115.26 118.49 1i2g n ASN 98 Ca 0.00 -2.76 -0.29 0.00 -0.11 0.00 0.00 54.58 51.42 1i2g n ASN 98 Cb 0.00 -0.64 0.12 0.00 1.24 0.00 0.00 39.78 40.50 1i2g n ASN 98 CO 0.00 0.00 0.00 0.20 -2.11 0.00 0.00 177.26 175.35 1i2g s ASN 99 N -0.90 3.82 0.17 1.20 0.01 -0.48 -5.04 114.94 113.72 1i2g s ASN 99 Ca 0.53 1.15 0.08 0.00 -0.71 0.00 0.00 52.86 53.91 1i2g s ASN 99 Cb 0.38 -1.80 -0.04 0.00 0.41 0.00 0.00 41.25 40.20 1i2g s ASN 99 CO 0.19 -2.38 -0.17 -0.36 -1.51 0.00 0.00 177.10 172.87 1i2g s PHE 100 N -3.18 1.74 0.07 2.20 0.08 -1.26 -4.43 117.98 113.20 1i2g s PHE 100 Ca 0.63 -0.50 0.03 0.00 0.12 0.00 0.00 56.93 57.20 1i2g s PHE 100 Cb -0.15 -0.86 -0.03 0.00 -0.57 0.00 0.00 43.02 41.41 1i2g s PHE 100 CO 0.54 0.31 -0.09 0.14 -0.10 0.00 0.00 175.22 176.03 1i2g s VAL 101 N -2.25 0.73 0.41 -0.44 -7.23 -0.26 -4.95 120.40 106.41 1i2g s VAL 101 Ca 0.16 -1.43 -0.23 0.00 -1.81 0.00 0.00 61.98 58.67 1i2g s VAL 101 Cb -0.05 -1.08 -0.09 0.00 0.56 0.00 0.00 36.38 35.72 1i2g s VAL 101 CO 0.06 -0.52 1.02 -1.61 -0.31 0.00 0.00 175.10 173.75 1i2g s GLU 102 N -2.40 4.16 0.36 4.82 2.02 -1.26 -0.97 118.70 125.43 1i2g s GLU 102 Ca -0.00 1.42 -0.24 0.00 0.02 0.00 0.00 54.97 56.17 1i2g s GLU 102 Cb -0.05 -2.46 -0.10 0.00 0.10 0.00 0.00 34.13 31.62 1i2g s GLU 102 CO -0.01 -0.13 0.93 0.00 0.02 0.00 0.00 175.26 176.08