#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i0x h ASP 3 N 0.00 0.22 -3.54 0.00 3.32 -1.65 -3.42 116.42 111.35 1i0x h ASP 3 Ca 0.00 -0.06 -0.31 0.00 0.02 0.00 0.00 57.03 56.68 1i0x h ASP 3 Cb 0.00 -0.06 -0.33 0.00 0.22 0.00 0.00 39.33 39.16 1i0x h ASP 3 CO 0.00 0.46 -0.74 -0.31 -1.72 0.00 0.00 179.24 176.93 1i0x s TYR 4 N -4.54 0.15 -0.20 4.55 2.02 -0.54 -4.89 117.35 113.89 1i0x s TYR 4 Ca -0.05 0.06 0.01 0.00 -0.37 0.00 0.00 57.07 56.73 1i0x s TYR 4 Cb 0.15 -0.28 0.03 0.00 -0.40 0.00 0.00 41.96 41.46 1i0x s TYR 4 CO 0.74 -0.09 -0.16 0.99 -1.57 0.00 0.00 175.55 175.46 1i0x s THR 5 N 0.92 2.00 -0.50 -0.71 2.01 0.56 -0.50 115.64 119.44 1i0x s THR 5 Ca -0.08 -1.11 -0.09 0.00 0.31 0.00 0.00 61.69 60.71 1i0x s THR 5 Cb -0.12 -1.93 0.13 0.00 0.01 0.00 0.00 72.50 70.59 1i0x s THR 5 CO -0.02 0.33 0.37 0.00 -0.69 0.00 0.00 174.62 174.61 1i0x n GLY 7 N 4.77 1.37 0.30 0.00 0.00 -1.26 -0.94 105.19 109.42 1i0x n GLY 7 Ca -0.06 0.18 0.05 0.00 0.00 0.00 0.00 46.02 46.19 1i0x n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1i0x n SER 8 N 10.57 1.44 -4.69 1.61 3.41 -1.26 -4.97 113.62 119.73 1i0x n SER 8 Ca 0.00 -1.22 -0.42 0.00 -0.26 0.00 0.00 58.87 56.97 1i0x n SER 8 Cb 0.00 0.36 -0.03 0.00 -0.26 0.00 0.00 64.21 64.28 1i0x n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1i0x s ASN 9 N -1.33 7.18 -0.44 4.04 0.01 -0.12 -5.02 114.94 119.27 1i0x s ASN 9 Ca 0.10 1.45 -0.15 0.00 -0.71 0.00 0.00 52.86 53.55 1i0x s ASN 9 Cb 0.09 -2.53 0.04 0.00 0.41 0.00 0.00 41.25 39.26 1i0x s ASN 9 CO 0.24 -0.39 0.34 0.00 -1.51 0.00 0.00 177.10 175.78 1i0x s TYR 11 N 1.67 3.04 0.66 0.00 2.02 0.35 -4.99 117.35 120.09 1i0x s TYR 11 Ca 0.05 -0.20 -0.06 0.00 -0.37 0.00 0.00 57.07 56.49 1i0x s TYR 11 Cb -0.21 -1.92 0.04 0.00 -0.40 0.00 0.00 41.96 39.47 1i0x s TYR 11 CO 0.09 0.07 0.96 -1.54 -1.57 0.00 0.00 175.55 173.55 1i0x s SER 12 N 0.10 5.11 0.39 2.29 1.04 -1.26 -1.47 113.70 119.89 1i0x s SER 12 Ca -0.00 0.51 0.09 0.00 0.48 0.00 0.00 55.95 57.03 1i0x s SER 12 Cb -0.13 -1.29 0.78 0.00 0.10 0.00 0.00 66.02 65.48 1i0x s SER 12 CO 0.03 -1.39 1.93 -1.28 0.98 0.00 0.00 173.24 173.51 1i0x h SER 13 N -0.41 0.26 -0.08 7.02 0.87 -1.98 -2.13 113.55 117.10 1i0x h SER 13 Ca -0.45 -0.05 -0.18 0.00 -1.23 0.00 0.00 61.79 59.89 1i0x h SER 13 Cb 1.29 -0.07 -0.00 0.00 -0.44 0.00 0.00 62.40 63.18 1i0x h SER 13 CO 0.60 0.39 -0.60 0.28 -0.53 0.00 0.00 176.83 176.97 1i0x h SER 14 N 0.27 0.78 -0.74 6.23 0.02 -1.99 -1.51 113.55 116.62 1i0x h SER 14 Ca 0.06 -0.44 0.02 0.00 -0.84 0.00 0.00 61.79 60.59 1i0x h SER 14 Cb 0.33 -0.22 -0.04 0.00 0.14 0.00 0.00 62.40 62.60 1i0x h SER 14 CO 0.02 1.20 0.47 0.44 -1.14 0.00 0.00 176.83 177.82 1i0x h ASP 15 N 0.52 0.79 -0.47 3.07 3.32 -1.77 0.02 116.42 121.89 1i0x h ASP 15 Ca -0.00 -0.01 -0.14 0.00 0.02 0.00 0.00 57.03 56.90 1i0x h ASP 15 Cb 1.18 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 40.53 1i0x h ASP 15 CO 0.12 0.56 -0.23 0.58 -1.72 0.00 0.00 179.24 178.54 1i0x h VAL 16 N 0.94 1.27 -0.52 -1.35 2.07 -1.31 -2.04 116.25 115.32 1i0x h VAL 16 Ca 0.29 -1.40 -0.10 0.00 0.82 0.00 0.00 66.70 66.30 1i0x h VAL 16 Cb -0.03 1.15 -0.02 0.00 -1.52 0.00 0.00 31.29 30.87 1i0x h VAL 16 CO -0.09 0.48 -0.09 0.28 0.02 0.00 0.00 177.57 178.17 1i0x h SER 17 N 0.85 0.94 -0.51 0.57 0.02 -0.80 0.72 113.55 115.34 1i0x h SER 17 Ca 0.11 -0.29 -0.06 0.00 -0.84 0.00 0.00 61.79 60.71 1i0x h SER 17 Cb 0.82 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 63.08 1i0x h SER 17 CO 0.07 1.05 0.09 0.74 -1.14 0.00 0.00 176.83 177.64 1i0x h THR 18 N 0.85 1.25 -0.14 -2.27 2.02 -0.96 0.21 112.91 113.88 1i0x h THR 18 Ca 0.14 -0.91 -0.03 0.00 0.77 0.00 0.00 66.41 66.38 1i0x h THR 18 Cb 0.63 0.86 -0.00 0.00 -1.74 0.00 0.00 68.15 67.89 1i0x h THR 18 CO 0.04 0.33 -0.03 0.00 0.37 0.00 0.00 175.52 176.23 1i0x h ALA 19 N 0.98 0.19 -0.51 6.16 0.00 -1.16 -2.50 119.26 122.42 1i0x h ALA 19 Ca 0.16 -0.23 0.06 0.00 0.00 0.00 0.00 54.91 54.89 1i0x h ALA 19 Cb 0.38 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 1i0x h ALA 19 CO 0.01 -0.06 0.22 0.37 0.00 0.00 0.00 179.25 179.79 1i0x h GLN 20 N -0.05 0.42 -0.54 0.00 4.15 -0.76 -0.98 115.11 117.36 1i0x h GLN 20 Ca 0.03 -0.03 0.05 0.00 0.77 0.00 0.00 58.65 59.48 1i0x h GLN 20 Cb 0.46 -0.10 -0.05 0.00 0.21 0.00 0.00 27.48 28.01 1i0x h GLN 20 CO 0.01 0.28 0.28 0.00 -1.93 0.00 0.00 178.83 177.48 1i0x h ALA 21 N 1.31 0.70 -0.23 3.38 0.00 -0.87 0.31 119.26 123.85 1i0x h ALA 21 Ca 0.24 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.15 1i0x h ALA 21 Cb 0.20 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1i0x h ALA 21 CO -0.20 -0.05 0.08 0.00 0.00 0.00 0.00 179.25 179.08 1i0x h ALA 22 N 1.29 0.30 -0.49 0.00 0.00 -0.96 -1.34 119.26 118.07 1i0x h ALA 22 Ca 0.24 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 54.92 1i0x h ALA 22 Cb 0.14 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1i0x h ALA 22 CO -0.16 -0.09 -0.07 0.78 0.00 0.00 0.00 179.25 179.71 1i0x h GLY 23 N 0.21 0.99 1.01 0.00 0.00 -0.88 -2.83 103.07 101.55 1i0x h GLY 23 Ca 0.08 -0.78 -0.05 0.00 0.00 0.00 0.00 47.33 46.58 1i0x h GLY 23 CO -0.00 0.71 0.20 -1.82 0.00 0.00 0.00 176.54 175.63 1i0x h TYR 24 N 0.77 0.96 -0.36 5.60 3.20 -0.30 -1.78 116.97 125.06 1i0x h TYR 24 Ca 0.13 -0.09 0.03 0.00 3.14 0.00 0.00 58.73 61.94 1i0x h TYR 24 Cb 0.61 -0.28 -0.03 0.00 1.54 0.00 0.00 36.73 38.57 1i0x h TYR 24 CO 0.05 0.79 0.16 -0.22 -1.64 0.00 0.00 178.16 177.30 1i0x h LYS 25 N 0.85 0.33 -0.61 1.82 3.64 -1.19 0.36 116.57 121.78 1i0x h LYS 25 Ca 0.20 -0.02 0.04 0.00 -1.27 0.00 0.00 60.65 59.60 1i0x h LYS 25 Cb 0.27 -0.07 -0.05 0.00 -0.41 0.00 0.00 32.23 31.97 1i0x h LYS 25 CO -0.01 0.22 0.35 -0.07 -2.27 0.00 0.00 179.45 177.67 1i0x h LEU 26 N 0.34 0.54 -0.44 5.20 3.38 -1.28 0.21 115.31 123.27 1i0x h LEU 26 Ca 0.16 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.12 1i0x h LEU 26 Cb 0.09 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 1i0x h LEU 26 CO -0.12 0.37 0.20 -0.74 0.09 0.00 0.00 178.44 178.23 1i0x h HIS 27 N 0.67 0.65 -0.82 1.13 2.76 -0.53 0.16 115.15 119.17 1i0x h HIS 27 Ca 0.26 -0.04 0.05 0.00 -2.20 0.00 0.00 60.37 58.44 1i0x h HIS 27 Cb 0.10 -0.20 -0.05 0.00 1.55 0.00 0.00 27.41 28.81 1i0x h HIS 27 CO -0.07 0.54 0.54 1.49 -1.30 0.00 0.00 177.93 179.13 1i0x h GLU 28 N 0.57 0.93 -0.01 5.26 4.81 0.63 -0.54 114.58 126.23 1i0x h GLU 28 Ca 0.15 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.32 1i0x h GLU 28 Cb 0.15 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.32 1i0x h GLU 28 CO -0.02 0.61 -0.05 -0.25 -0.73 0.00 0.00 179.01 178.58 1i0x n ASP 29 N -4.47 1.03 -2.04 1.04 8.00 0.67 -4.93 116.55 115.84 1i0x n ASP 29 Ca 0.12 -1.21 -0.16 0.00 0.71 0.00 0.00 54.79 54.25 1i0x n ASP 29 Cb 0.17 0.01 0.01 0.00 -0.02 0.00 0.00 41.12 41.29 1i0x n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i0x n GLY 30 N 1.18 -0.23 3.56 0.44 0.00 0.14 -5.01 105.19 105.26 1i0x n GLY 30 Ca 0.18 -0.17 -0.24 0.00 0.00 0.00 0.00 46.02 45.79 1i0x n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i0x s GLU 31 N -5.10 1.94 0.13 1.61 2.02 0.33 -5.01 118.70 114.61 1i0x s GLU 31 Ca 0.12 -1.70 -0.05 0.00 0.02 0.00 0.00 54.97 53.36 1i0x s GLU 31 Cb -0.05 -1.90 -0.02 0.00 0.10 0.00 0.00 34.13 32.26 1i0x s GLU 31 CO 0.15 0.27 0.15 0.95 0.02 0.00 0.00 175.26 176.80 1i0x s THR 32 N -2.48 0.11 0.02 3.63 -4.23 -1.26 -4.20 115.64 107.23 1i0x s THR 32 Ca 0.32 -1.59 -0.05 0.00 -1.18 0.00 0.00 61.69 59.19 1i0x s THR 32 Cb -0.03 -1.79 -0.01 0.00 1.34 0.00 0.00 72.50 72.01 1i0x s THR 32 CO 0.17 -0.50 0.08 0.68 -0.54 0.00 0.00 174.62 174.51 1i0x s VAL 33 N -3.97 0.12 0.00 2.29 -7.23 0.13 -4.90 120.40 106.84 1i0x s VAL 33 Ca 0.16 -0.97 0.00 0.00 -1.81 0.00 0.00 61.98 59.37 1i0x s VAL 33 Cb 0.06 -0.65 0.00 0.00 0.56 0.00 0.00 36.38 36.34 1i0x s VAL 33 CO -0.02 -0.53 0.00 0.61 -0.31 0.00 0.00 175.10 174.84 1i0x n GLY 34 N 1.11 0.15 0.24 2.32 0.00 -1.24 -1.34 105.19 106.42 1i0x n GLY 34 Ca -0.21 -1.72 0.03 0.00 0.00 0.00 0.00 46.02 44.12 1i0x n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1i0x h SER 35 N 0.00 0.15 -0.10 1.61 0.02 -1.87 -1.80 113.55 111.56 1i0x h SER 35 Ca 0.00 -0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 1i0x h SER 35 Cb 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 62.50 1i0x h SER 35 CO 0.00 0.31 0.00 0.59 -1.14 0.00 0.00 176.83 176.59 1i0x n ASN 36 N -4.30 1.08 -3.49 3.07 5.03 -1.26 -4.96 115.26 110.43 1i0x n ASN 36 Ca -0.01 -1.58 -0.21 0.00 0.87 0.00 0.00 54.58 53.65 1i0x n ASN 36 Cb 0.25 -0.06 0.03 0.00 -1.02 0.00 0.00 39.78 38.99 1i0x n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1i0x n SER 37 N -0.08 -6.02 -4.82 6.41 7.64 -0.68 -4.85 113.62 111.22 1i0x n SER 37 Ca 0.16 -0.77 -0.36 0.00 1.01 0.00 0.00 58.87 58.91 1i0x n SER 37 Cb 0.24 -3.89 -0.06 0.00 -1.01 0.00 0.00 64.21 59.50 1i0x n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1i0x s TYR 38 N -3.30 3.68 0.37 1.43 2.02 -0.45 -3.73 117.35 117.37 1i0x s TYR 38 Ca 0.32 1.27 -0.20 0.00 -0.37 0.00 0.00 57.07 58.09 1i0x s TYR 38 Cb -0.10 -2.52 -0.10 0.00 -0.40 0.00 0.00 41.96 38.84 1i0x s TYR 38 CO 0.82 0.43 0.87 -1.25 -1.57 0.00 0.00 175.55 174.85 1i0x s PRO 39 N -1.76 4.21 0.13 -1.71 0.04 -1.26 -0.70 135.00 133.95 1i0x s PRO 39 Ca 0.38 0.99 -0.00 0.00 0.04 0.00 0.00 61.00 62.41 1i0x s PRO 39 Cb -0.17 -2.38 -0.04 0.00 0.04 0.00 0.00 34.50 31.94 1i0x s PRO 39 CO 0.20 0.10 0.03 -3.38 0.04 0.00 0.00 177.00 173.99 1i0x s HIS 40 N -2.00 0.93 0.25 0.56 -3.43 -1.15 -4.92 115.29 105.53 1i0x s HIS 40 Ca 0.57 -1.14 -0.30 0.00 -0.80 0.00 0.00 55.06 53.38 1i0x s HIS 40 Cb -0.11 -0.53 -0.14 0.00 -1.43 0.00 0.00 32.58 30.37 1i0x s HIS 40 CO 0.16 -0.40 1.24 1.63 -2.00 0.00 0.00 174.74 175.37 1i0x n LYS 41 N -0.11 1.70 -3.89 -0.38 4.76 -1.26 -1.13 118.16 117.85 1i0x n LYS 41 Ca -0.07 0.60 -0.35 0.00 -2.87 0.00 0.00 58.31 55.62 1i0x n LYS 41 Cb 0.63 -2.15 -0.13 0.00 -1.84 0.00 0.00 35.03 31.54 1i0x n LYS 41 CO 0.00 0.00 0.00 -0.47 -1.37 0.00 0.00 177.40 175.56 1i0x s TYR 42 N -0.50 3.30 -1.49 2.13 5.04 0.33 -4.69 117.35 121.48 1i0x s TYR 42 Ca 0.65 -1.92 0.25 0.00 -2.44 0.00 0.00 57.07 53.61 1i0x s TYR 42 Cb -0.69 -2.24 1.31 0.00 0.35 0.00 0.00 41.96 40.69 1i0x s TYR 42 CO 0.55 -0.82 1.86 0.09 -1.34 0.00 0.00 175.55 175.88 1i0x n ASN 43 N 4.62 0.00 -3.09 4.32 3.02 -1.26 -4.09 115.26 118.78 1i0x n ASN 43 Ca -0.12 -0.15 -0.17 0.00 -0.03 0.00 0.00 54.58 54.12 1i0x n ASN 43 Cb 0.43 -0.26 0.07 0.00 -0.61 0.00 0.00 39.78 39.42 1i0x n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1i0x n ASN 44 N -1.26 -3.36 0.27 6.41 5.15 -1.26 -4.90 115.26 116.31 1i0x n ASN 44 Ca 0.13 -0.50 0.12 0.00 -0.60 0.00 0.00 54.58 53.72 1i0x n ASN 44 Cb 0.19 -4.41 0.76 0.00 -0.53 0.00 0.00 39.78 35.79 1i0x n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1i0x h TYR 45 N -1.87 0.00 0.00 1.20 0.05 -2.00 -0.19 116.97 114.16 1i0x h TYR 45 Ca -0.50 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.28 1i0x h TYR 45 Cb 1.30 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.04 1i0x h TYR 45 CO 0.39 0.06 0.00 0.93 -1.05 0.00 0.00 178.16 178.50 1i0x h GLU 46 N 0.00 0.00 -3.99 4.88 3.07 -1.93 -3.47 114.58 113.15 1i0x h GLU 46 Ca -0.00 0.00 -0.26 0.00 -0.50 0.00 0.00 59.36 58.60 1i0x h GLU 46 Cb 0.14 0.00 0.08 0.00 -0.84 0.00 0.00 28.75 28.14 1i0x h GLU 46 CO 0.01 0.00 -0.43 0.41 -1.40 0.00 0.00 179.01 177.59 1i0x n GLY 47 N 0.11 -0.03 3.77 -3.84 0.00 -0.08 -4.96 105.19 100.15 1i0x n GLY 47 Ca 0.02 -0.09 -0.41 0.00 0.00 0.00 0.00 46.02 45.54 1i0x n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1i0x s PHE 48 N -3.17 3.08 -1.38 1.61 0.08 -1.26 -4.89 117.98 112.05 1i0x s PHE 48 Ca 0.36 1.44 -0.10 0.00 0.12 0.00 0.00 56.93 58.75 1i0x s PHE 48 Cb -0.16 -3.64 0.09 0.00 -0.57 0.00 0.00 43.02 38.75 1i0x s PHE 48 CO 0.44 -1.74 2.22 -0.25 -0.10 0.00 0.00 175.22 175.79 1i0x n ASP 49 N 0.78 5.97 -4.74 1.36 9.92 -1.26 -4.98 116.55 123.60 1i0x n ASP 49 Ca 0.00 -2.98 -0.38 0.00 -0.53 0.00 0.00 54.79 50.90 1i0x n ASP 49 Cb 0.42 -1.50 0.05 0.00 -0.64 0.00 0.00 41.12 39.45 1i0x n ASP 49 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 1i0x s PHE 50 N 0.93 2.24 -0.95 1.24 0.08 -1.26 -4.93 117.98 115.32 1i0x s PHE 50 Ca 0.49 1.43 0.25 0.00 0.12 0.00 0.00 56.93 59.21 1i0x s PHE 50 Cb 0.14 -3.73 0.49 0.00 -0.57 0.00 0.00 43.02 39.35 1i0x s PHE 50 CO -0.05 -2.82 1.41 -1.13 -0.10 0.00 0.00 175.22 172.53 1i0x n SER 51 N -1.36 0.51 -4.61 1.36 3.41 -1.26 -4.90 113.62 106.77 1i0x n SER 51 Ca 0.12 -0.20 -0.23 0.00 -0.26 0.00 0.00 58.87 58.31 1i0x n SER 51 Cb 0.46 0.24 -0.08 0.00 -0.26 0.00 0.00 64.21 64.58 1i0x n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1i0x s VAL 52 N -3.02 3.28 0.52 -3.33 -7.23 -1.26 -5.12 120.40 104.24 1i0x s VAL 52 Ca 0.10 -1.99 -0.19 0.00 -1.81 0.00 0.00 61.98 58.10 1i0x s VAL 52 Cb 0.17 -2.75 -0.07 0.00 0.56 0.00 0.00 36.38 34.30 1i0x s VAL 52 CO 0.70 -0.37 1.05 -0.94 -0.31 0.00 0.00 175.10 175.23 1i0x s SER 53 N -3.62 6.12 0.80 4.85 1.04 -1.26 -5.05 113.70 116.59 1i0x s SER 53 Ca 0.31 1.91 -0.11 0.00 0.48 0.00 0.00 55.95 58.54 1i0x s SER 53 Cb -0.06 -2.55 0.09 0.00 0.10 0.00 0.00 66.02 63.59 1i0x s SER 53 CO 0.19 -0.93 1.15 -0.94 0.98 0.00 0.00 173.24 173.69 1i0x s SER 54 N -2.23 4.45 0.56 7.02 1.04 -1.26 -4.69 113.70 118.58 1i0x s SER 54 Ca 0.66 0.64 -0.18 0.00 0.48 0.00 0.00 55.95 57.55 1i0x s SER 54 Cb -0.17 -1.13 -0.05 0.00 0.10 0.00 0.00 66.02 64.77 1i0x s SER 54 CO 0.26 -1.91 1.10 -2.16 0.98 0.00 0.00 173.24 171.50 1i0x s PRO 55 N -5.52 3.36 0.19 4.02 0.04 -1.26 -4.93 135.00 130.90 1i0x s PRO 55 Ca 0.63 1.46 0.06 0.00 0.04 0.00 0.00 61.00 63.19 1i0x s PRO 55 Cb -0.10 -2.02 -0.04 0.00 0.04 0.00 0.00 34.50 32.38 1i0x s PRO 55 CO 0.48 -0.81 0.11 0.71 0.04 0.00 0.00 177.00 177.53 1i0x s TYR 56 N -2.01 3.05 0.01 0.56 2.02 -1.26 -3.74 117.35 115.98 1i0x s TYR 56 Ca 0.69 -0.08 0.02 0.00 -0.37 0.00 0.00 57.07 57.33 1i0x s TYR 56 Cb -0.20 -1.44 -0.01 0.00 -0.40 0.00 0.00 41.96 39.91 1i0x s TYR 56 CO 0.29 0.53 -0.05 0.71 -1.57 0.00 0.00 175.55 175.45 1i0x s TYR 57 N -1.87 0.46 0.04 2.71 1.51 0.29 -0.51 117.35 119.99 1i0x s TYR 57 Ca 0.31 -0.17 0.03 0.00 -1.01 0.00 0.00 57.07 56.22 1i0x s TYR 57 Cb -0.09 -0.29 -0.04 0.00 -0.11 0.00 0.00 41.96 41.43 1i0x s TYR 57 CO 0.23 -0.03 0.01 -1.83 -1.11 0.00 0.00 175.55 172.81 1i0x s GLU 58 N -0.44 2.69 -0.10 -0.62 -1.05 -0.28 -1.60 118.70 117.30 1i0x s GLU 58 Ca -0.01 -0.71 -0.06 0.00 -0.15 0.00 0.00 54.97 54.04 1i0x s GLU 58 Cb -0.04 -2.62 0.04 0.00 -0.44 0.00 0.00 34.13 31.08 1i0x s GLU 58 CO -0.00 0.58 0.24 -0.46 0.95 0.00 0.00 175.26 176.58 1i0x s TRP 59 N -1.20 -0.31 0.35 4.83 -0.11 -0.21 -2.93 118.94 119.36 1i0x s TRP 59 Ca 0.23 0.75 -0.28 0.00 1.22 0.00 0.00 56.10 58.02 1i0x s TRP 59 Cb -0.12 0.06 -0.10 0.00 -1.50 0.00 0.00 33.47 31.81 1i0x s TRP 59 CO 0.14 -0.21 1.34 -2.14 -4.62 0.00 0.00 176.95 171.47 1i0x s PRO 60 N 1.01 4.23 -0.13 5.86 0.02 -1.26 0.04 135.00 144.77 1i0x s PRO 60 Ca -0.07 2.28 0.02 0.00 0.02 0.00 0.00 61.00 63.25 1i0x s PRO 60 Cb -0.08 -2.99 0.00 0.00 0.02 0.00 0.00 34.50 31.45 1i0x s PRO 60 CO -0.07 -0.32 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.58 1i0x s ILE 61 N -1.16 2.25 -0.06 2.83 2.07 -0.95 -4.46 121.20 121.71 1i0x s ILE 61 Ca 0.51 -0.92 -0.12 0.00 -1.41 0.00 0.00 60.65 58.71 1i0x s ILE 61 Cb -0.41 -1.90 -0.05 0.00 0.13 0.00 0.00 42.46 40.23 1i0x s ILE 61 CO 0.54 0.54 0.30 -0.76 -1.91 0.00 0.00 174.94 173.65 1i0x s LEU 62 N 0.70 4.42 0.52 8.50 1.43 -1.26 -4.43 118.68 128.56 1i0x s LEU 62 Ca -0.09 0.73 0.23 0.00 -1.03 0.00 0.00 54.13 53.97 1i0x s LEU 62 Cb -0.16 -2.37 1.42 0.00 0.03 0.00 0.00 46.19 45.11 1i0x s LEU 62 CO 0.01 0.33 2.11 0.77 0.23 0.00 0.00 176.35 179.81 1i0x h SER 63 N 5.02 0.00 0.47 2.29 4.64 -1.95 -1.93 113.55 122.08 1i0x h SER 63 Ca -0.52 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 60.78 1i0x h SER 63 Cb 1.22 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1i0x h SER 63 CO 0.62 0.09 -0.11 0.77 -0.87 0.00 0.00 176.83 177.33 1i0x h SER 64 N 0.00 0.00 0.00 4.97 4.64 -2.01 -3.46 113.55 117.69 1i0x h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1i0x h SER 64 Cb 0.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.29 1i0x h SER 64 CO 0.01 0.11 0.00 0.61 -0.87 0.00 0.00 176.83 176.69 1i0x n GLY 65 N -0.55 0.03 3.80 -0.77 0.00 -0.73 -5.06 105.19 101.91 1i0x n GLY 65 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.66 1i0x n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i0x s ASP 66 N -2.03 6.69 0.15 1.61 1.01 -1.26 -4.98 116.67 117.87 1i0x s ASP 66 Ca 0.00 1.89 -0.30 0.00 0.71 0.00 0.00 52.55 54.85 1i0x s ASP 66 Cb 0.00 -2.56 -0.07 0.00 1.01 0.00 0.00 42.92 41.30 1i0x s ASP 66 CO 0.00 -0.53 1.06 -0.69 0.21 0.00 0.00 175.17 175.22 1i0x s VAL 67 N -1.92 4.07 0.24 -1.27 1.01 -1.26 -4.13 120.40 117.13 1i0x s VAL 67 Ca 0.62 1.75 -0.31 0.00 0.00 0.00 0.00 61.98 64.04 1i0x s VAL 67 Cb -0.16 -4.12 -0.13 0.00 0.00 0.00 0.00 36.38 31.97 1i0x s VAL 67 CO 0.20 0.29 1.53 0.00 0.00 0.00 0.00 175.10 177.12 1i0x n TYR 68 N 2.55 2.47 -1.45 5.22 9.36 -1.26 -4.91 117.16 129.14 1i0x n TYR 68 Ca 0.03 0.30 0.05 0.00 3.32 0.00 0.00 57.90 61.60 1i0x n TYR 68 Cb 0.47 -2.54 0.07 0.00 -0.63 0.00 0.00 39.34 36.71 1i0x n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1i0x n SER 69 N 2.57 1.28 0.00 2.98 3.41 -1.26 -4.99 113.62 117.60 1i0x n SER 69 Ca 0.12 -2.56 0.00 0.00 -0.26 0.00 0.00 58.87 56.17 1i0x n SER 69 Cb 0.33 -0.31 0.00 0.00 -0.26 0.00 0.00 64.21 63.97 1i0x n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1i0x n GLY 70 N -0.77 0.66 0.00 5.00 0.00 -1.26 -4.72 105.19 104.09 1i0x n GLY 70 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 1i0x n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i0x n GLY 71 N -1.25 1.33 3.71 -0.02 0.00 -1.26 -3.63 105.19 104.07 1i0x n GLY 71 Ca 0.00 -1.58 -0.42 0.00 0.00 0.00 0.00 46.02 44.02 1i0x n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1i0x s SER 72 N -1.00 6.65 0.33 1.61 0.01 -1.26 -4.80 113.70 115.24 1i0x s SER 72 Ca 0.00 2.51 0.25 0.00 1.31 0.00 0.00 55.95 60.02 1i0x s SER 72 Cb 0.00 -2.59 0.58 0.00 0.21 0.00 0.00 66.02 64.22 1i0x s SER 72 CO 0.00 -0.79 1.69 1.55 0.41 0.00 0.00 173.24 176.10 1i0x h PRO 73 N 7.08 0.00 0.00 12.44 0.13 -1.99 -3.49 132.00 146.17 1i0x h PRO 73 Ca -0.42 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 64.72 1i0x h PRO 73 Cb 1.20 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.33 1i0x h PRO 73 CO 0.91 0.00 -0.02 0.41 -0.23 0.00 0.00 178.00 179.07 1i0x n GLY 74 N 1.19 -1.79 0.01 1.56 0.00 -1.26 -4.43 105.19 100.46 1i0x n GLY 74 Ca 0.05 -1.31 0.11 0.00 0.00 0.00 0.00 46.02 44.87 1i0x n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i0x n ALA 75 N -0.13 4.09 -2.84 4.61 0.00 -1.26 -4.98 120.51 120.00 1i0x n ALA 75 Ca 0.00 -0.49 -0.31 0.00 0.00 0.00 0.00 53.44 52.63 1i0x n ALA 75 Cb 0.02 -0.90 -0.05 0.00 0.00 0.00 0.00 19.45 18.51 1i0x n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1i0x s ASP 76 N -3.25 5.94 0.02 0.00 1.01 -1.26 -0.88 116.67 118.24 1i0x s ASP 76 Ca 0.07 0.15 -0.04 0.00 0.71 0.00 0.00 52.55 53.45 1i0x s ASP 76 Cb 0.16 -1.73 -0.01 0.00 1.01 0.00 0.00 42.92 42.35 1i0x s ASP 76 CO 0.81 0.20 0.06 -0.13 0.21 0.00 0.00 175.17 176.32 1i0x s ARG 77 N -2.28 0.44 -0.04 8.23 1.81 -0.06 -2.25 118.95 124.80 1i0x s ARG 77 Ca 0.30 -0.58 -0.00 0.00 -1.72 0.00 0.00 55.73 53.73 1i0x s ARG 77 Cb -0.12 0.17 -0.04 0.00 -0.45 0.00 0.00 34.95 34.51 1i0x s ARG 77 CO 0.22 -0.09 0.02 0.14 -0.68 0.00 0.00 175.30 174.91 1i0x s VAL 78 N -1.71 4.34 -0.11 3.52 -7.23 0.11 -1.30 120.40 118.01 1i0x s VAL 78 Ca -0.13 -0.42 0.03 0.00 -1.81 0.00 0.00 61.98 59.66 1i0x s VAL 78 Cb -0.07 -2.90 -0.00 0.00 0.56 0.00 0.00 36.38 33.97 1i0x s VAL 78 CO -0.01 0.47 -0.22 -0.69 -0.31 0.00 0.00 175.10 174.33 1i0x s VAL 79 N -1.02 2.20 0.19 1.32 1.01 0.12 -1.04 120.40 123.18 1i0x s VAL 79 Ca 0.18 -0.97 -0.00 0.00 0.00 0.00 0.00 61.98 61.18 1i0x s VAL 79 Cb -0.12 -1.85 -0.04 0.00 0.00 0.00 0.00 36.38 34.37 1i0x s VAL 79 CO 0.08 0.55 0.10 0.72 0.00 0.00 0.00 175.10 176.55 1i0x s PHE 80 N 0.38 1.15 0.31 5.22 -0.12 -0.63 0.13 117.98 124.42 1i0x s PHE 80 Ca -0.17 -1.29 0.02 0.00 -0.05 0.00 0.00 56.93 55.44 1i0x s PHE 80 Cb -0.18 -0.60 0.02 0.00 -0.63 0.00 0.00 43.02 41.63 1i0x s PHE 80 CO 0.08 -0.53 0.15 0.27 -0.05 0.00 0.00 175.22 175.13 1i0x n ASN 81 N -0.26 2.31 0.21 1.98 0.23 -0.67 -0.54 115.26 118.52 1i0x n ASN 81 Ca -0.01 -2.16 0.15 0.00 -0.53 0.00 0.00 54.58 52.03 1i0x n ASN 81 Cb 0.65 0.06 0.72 0.00 -2.08 0.00 0.00 39.78 39.13 1i0x n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1i0x h GLU 82 N 0.00 0.00 -0.51 -3.83 4.81 -1.86 -1.40 114.58 111.78 1i0x h GLU 82 Ca -0.22 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.01 1i0x h GLU 82 Cb 0.73 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.11 1i0x h GLU 82 CO 0.35 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.72 1i0x n ASN 83 N -2.55 2.81 -3.50 1.04 5.03 -1.26 -4.92 115.26 111.91 1i0x n ASN 83 Ca -0.01 -1.99 -0.23 0.00 0.87 0.00 0.00 54.58 53.22 1i0x n ASN 83 Cb 0.13 -0.34 0.08 0.00 -1.02 0.00 0.00 39.78 38.62 1i0x n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1i0x n ASN 84 N 1.04 -6.31 -4.64 6.41 5.15 -0.53 -5.00 115.26 111.39 1i0x n ASN 84 Ca 0.18 -0.51 -0.35 0.00 -0.60 0.00 0.00 54.58 53.30 1i0x n ASN 84 Cb 0.45 -4.95 -0.10 0.00 -0.53 0.00 0.00 39.78 34.65 1i0x n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1i0x s GLN 85 N -6.25 2.98 0.03 1.20 -0.21 -1.26 -4.93 119.66 111.22 1i0x s GLN 85 Ca 0.56 -0.46 -0.30 0.00 0.02 0.00 0.00 55.36 55.18 1i0x s GLN 85 Cb -0.25 -2.75 -0.05 0.00 1.00 0.00 0.00 33.01 30.96 1i0x s GLN 85 CO 0.69 0.65 1.19 -1.17 -2.12 0.00 0.00 175.29 174.54 1i0x s LEU 86 N -0.75 4.35 -0.19 2.90 2.96 -1.26 -1.67 118.68 125.01 1i0x s LEU 86 Ca 0.12 1.95 0.04 0.00 -0.22 0.00 0.00 54.13 56.01 1i0x s LEU 86 Cb -0.11 -3.57 -0.21 0.00 0.50 0.00 0.00 46.19 42.79 1i0x s LEU 86 CO 0.02 -0.49 0.06 0.00 -1.32 0.00 0.00 176.35 174.62 1i0x n ALA 87 N 4.28 1.31 0.00 5.97 0.00 0.12 -4.82 120.51 127.38 1i0x n ALA 87 Ca 0.09 -0.98 0.00 0.00 0.00 0.00 0.00 53.44 52.55 1i0x n ALA 87 Cb 0.46 -0.34 0.00 0.00 0.00 0.00 0.00 19.45 19.58 1i0x n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1i0x n GLY 88 N 2.03 -0.34 3.05 0.00 0.00 -1.03 -4.65 105.19 104.26 1i0x n GLY 88 Ca -0.37 -1.09 -0.29 0.00 0.00 0.00 0.00 46.02 44.27 1i0x n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1i0x s VAL 89 N -2.00 1.52 0.30 1.61 1.01 -1.26 -0.70 120.40 120.88 1i0x s VAL 89 Ca 0.00 -0.65 0.03 0.00 0.00 0.00 0.00 61.98 61.36 1i0x s VAL 89 Cb 0.00 -1.40 -0.06 0.00 0.00 0.00 0.00 36.38 34.92 1i0x s VAL 89 CO 0.00 0.45 0.07 0.27 0.00 0.00 0.00 175.10 175.89 1i0x s ILE 90 N 1.06 0.97 0.04 2.22 -4.36 -0.42 -1.39 121.20 119.32 1i0x s ILE 90 Ca -0.05 -2.00 -0.20 0.00 -0.26 0.00 0.00 60.65 58.14 1i0x s ILE 90 Cb -0.15 -2.74 0.04 0.00 1.25 0.00 0.00 42.46 40.87 1i0x s ILE 90 CO -0.03 -0.00 0.46 0.28 0.24 0.00 0.00 174.94 175.89 1i0x s THR 91 N -3.46 0.04 -0.61 8.37 -1.32 0.02 -0.88 115.64 117.81 1i0x s THR 91 Ca 0.37 -0.37 0.25 0.00 -1.21 0.00 0.00 61.69 60.73 1i0x s THR 91 Cb 0.08 -0.95 0.19 0.00 -1.51 0.00 0.00 72.50 70.31 1i0x s THR 91 CO 0.15 -0.20 1.53 0.45 -2.21 0.00 0.00 174.62 174.34 1i0x h HIS 92 N 2.96 0.00 -2.79 9.09 3.86 -1.23 0.34 115.15 127.38 1i0x h HIS 92 Ca -0.31 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.36 1i0x h HIS 92 Cb 1.20 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.68 1i0x h HIS 92 CO 0.39 0.00 0.92 0.99 0.86 0.00 0.00 177.93 181.10 1i0x s THR 93 N -3.16 3.46 0.00 2.45 2.01 -1.26 -1.91 115.64 117.23 1i0x s THR 93 Ca 0.08 0.84 0.00 0.00 0.31 0.00 0.00 61.69 62.91 1i0x s THR 93 Cb 0.11 -3.54 0.00 0.00 0.01 0.00 0.00 72.50 69.08 1i0x s THR 93 CO 0.67 -0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.20 1i0x n GLY 94 N 3.83 0.70 3.23 4.40 0.00 -1.26 -4.76 105.19 111.33 1i0x n GLY 94 Ca 0.15 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.96 1i0x n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i0x s ALA 95 N -2.04 1.47 0.52 4.61 0.00 -0.80 -4.92 121.76 120.60 1i0x s ALA 95 Ca 0.00 -1.13 0.03 0.00 0.00 0.00 0.00 51.96 50.86 1i0x s ALA 95 Cb 0.00 -0.16 0.03 0.00 0.00 0.00 0.00 23.12 22.99 1i0x s ALA 95 CO 0.00 0.24 0.73 -1.54 0.00 0.00 0.00 175.76 175.19 1i0x s SER 96 N -1.88 5.34 0.89 0.00 1.04 -1.26 -4.85 113.70 112.98 1i0x s SER 96 Ca 0.03 -0.16 0.00 0.00 0.48 0.00 0.00 55.95 56.30 1i0x s SER 96 Cb -0.10 -0.75 0.00 0.00 0.10 0.00 0.00 66.02 65.27 1i0x s SER 96 CO 0.03 -1.07 0.00 0.61 0.98 0.00 0.00 173.24 173.79 1i0x n GLY 97 N -2.22 2.82 1.15 7.32 0.00 -1.26 -1.14 105.19 111.87 1i0x n GLY 97 Ca 0.08 -0.13 -0.02 0.00 0.00 0.00 0.00 46.02 45.96 1i0x n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1i0x n ASN 98 N 2.02 2.96 -4.82 1.61 5.15 -1.26 -5.01 115.26 115.91 1i0x n ASN 98 Ca 0.00 -3.55 -0.30 0.00 -0.60 0.00 0.00 54.58 50.13 1i0x n ASN 98 Cb 0.00 -0.62 0.07 0.00 -0.53 0.00 0.00 39.78 38.70 1i0x n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 1i0x s ASN 99 N -2.28 4.85 0.19 1.20 0.01 -0.29 -5.05 114.94 113.57 1i0x s ASN 99 Ca 0.45 1.31 0.09 0.00 -0.71 0.00 0.00 52.86 54.00 1i0x s ASN 99 Cb 0.39 -2.08 -0.04 0.00 0.41 0.00 0.00 41.25 39.93 1i0x s ASN 99 CO 0.03 -1.74 -0.18 -0.36 -1.51 0.00 0.00 177.10 173.34 1i0x s PHE 100 N -3.19 1.89 0.24 2.20 0.08 -1.26 -4.46 117.98 113.49 1i0x s PHE 100 Ca 0.60 -0.47 0.03 0.00 0.12 0.00 0.00 56.93 57.21 1i0x s PHE 100 Cb -0.14 -0.91 -0.05 0.00 -0.57 0.00 0.00 43.02 41.35 1i0x s PHE 100 CO 0.54 0.40 0.01 0.14 -0.10 0.00 0.00 175.22 176.21 1i0x s VAL 101 N -2.31 0.99 0.19 -0.44 -7.23 0.11 -4.92 120.40 106.79 1i0x s VAL 101 Ca 0.20 -2.03 -0.26 0.00 -1.81 0.00 0.00 61.98 58.08 1i0x s VAL 101 Cb -0.05 -2.42 -0.08 0.00 0.56 0.00 0.00 36.38 34.40 1i0x s VAL 101 CO 0.08 -0.26 0.82 -0.70 -0.31 0.00 0.00 175.10 174.73 1i0x s GLU 102 N -3.89 4.61 -0.19 4.82 2.12 -1.26 -0.79 118.70 124.12 1i0x s GLU 102 Ca 0.30 1.22 -0.15 0.00 0.36 0.00 0.00 54.97 56.70 1i0x s GLU 102 Cb 0.06 -3.22 -0.04 0.00 0.26 0.00 0.00 34.13 31.19 1i0x s GLU 102 CO 0.10 0.54 0.37 0.00 -0.54 0.00 0.00 175.26 175.73