#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i2f h ASP 3 N 5.30 0.00 -3.45 0.00 3.32 -1.26 -3.45 116.42 116.89 1i2f h ASP 3 Ca -0.49 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 56.26 1i2f h ASP 3 Cb 1.21 0.00 -0.34 0.00 0.22 0.00 0.00 39.33 40.41 1i2f h ASP 3 CO 0.66 0.91 -0.70 -0.31 -1.72 0.00 0.00 179.24 178.07 1i2f s TYR 4 N -2.73 -0.01 -0.24 4.55 2.02 -0.60 -4.96 117.35 115.38 1i2f s TYR 4 Ca -0.00 0.24 0.01 0.00 -0.37 0.00 0.00 57.07 56.94 1i2f s TYR 4 Cb 0.09 -0.25 0.04 0.00 -0.40 0.00 0.00 41.96 41.44 1i2f s TYR 4 CO 0.81 -0.13 -0.10 0.99 -1.57 0.00 0.00 175.55 175.55 1i2f s THR 5 N 1.33 2.45 -0.63 -0.71 2.01 -1.26 -0.87 115.64 117.95 1i2f s THR 5 Ca -0.06 -1.26 -0.07 0.00 0.31 0.00 0.00 61.69 60.61 1i2f s THR 5 Cb -0.13 -2.28 0.16 0.00 0.01 0.00 0.00 72.50 70.26 1i2f s THR 5 CO -0.04 0.16 0.49 0.00 -0.69 0.00 0.00 174.62 174.55 1i2f n GLY 7 N 3.94 2.84 0.03 0.00 0.00 -1.26 -1.40 105.19 109.33 1i2f n GLY 7 Ca 0.06 -0.10 0.11 0.00 0.00 0.00 0.00 46.02 46.09 1i2f n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1i2f n SER 8 N 9.51 0.63 -4.70 1.61 7.64 -1.26 -4.92 113.62 122.13 1i2f n SER 8 Ca 0.00 -0.25 -0.42 0.00 1.01 0.00 0.00 58.87 59.21 1i2f n SER 8 Cb 0.00 0.57 -0.03 0.00 -1.01 0.00 0.00 64.21 63.74 1i2f n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1i2f s ASN 9 N -3.62 7.20 -0.23 6.43 0.01 -0.49 -5.04 114.94 119.20 1i2f s ASN 9 Ca 0.06 1.77 -0.07 0.00 -0.71 0.00 0.00 52.86 53.91 1i2f s ASN 9 Cb 0.15 -2.57 -0.03 0.00 0.41 0.00 0.00 41.25 39.21 1i2f s ASN 9 CO 0.77 -0.42 0.06 0.00 -1.51 0.00 0.00 177.10 176.00 1i2f s TYR 11 N 1.30 1.71 0.41 0.00 2.02 -0.05 -5.02 117.35 117.72 1i2f s TYR 11 Ca 0.05 -0.37 0.08 0.00 -0.37 0.00 0.00 57.07 56.45 1i2f s TYR 11 Cb -0.15 -1.02 -0.00 0.00 -0.40 0.00 0.00 41.96 40.39 1i2f s TYR 11 CO 0.03 0.08 0.49 -1.54 -1.57 0.00 0.00 175.55 173.04 1i2f s SER 12 N -1.18 5.45 0.39 2.29 1.04 -1.26 -0.70 113.70 119.72 1i2f s SER 12 Ca 0.06 -0.52 0.07 0.00 0.48 0.00 0.00 55.95 56.04 1i2f s SER 12 Cb -0.09 -0.68 0.77 0.00 0.10 0.00 0.00 66.02 66.13 1i2f s SER 12 CO 0.02 -0.69 1.99 0.28 0.98 0.00 0.00 173.24 175.82 1i2f h SER 13 N 0.81 0.44 -0.32 7.02 0.02 -1.98 -2.18 113.55 117.37 1i2f h SER 13 Ca -0.41 -0.04 -0.05 0.00 -0.84 0.00 0.00 61.79 60.45 1i2f h SER 13 Cb 1.27 -0.11 -0.02 0.00 0.14 0.00 0.00 62.40 63.68 1i2f h SER 13 CO 0.50 0.41 0.04 0.77 -1.14 0.00 0.00 176.83 177.41 1i2f h SER 14 N 0.50 0.60 -0.35 3.07 4.64 -1.99 -0.53 113.55 119.49 1i2f h SER 14 Ca 0.12 -0.12 -0.03 0.00 -0.47 0.00 0.00 61.79 61.29 1i2f h SER 14 Cb 0.11 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 62.03 1i2f h SER 14 CO -0.01 0.65 0.09 0.44 -0.87 0.00 0.00 176.83 177.13 1i2f h ASP 15 N 0.62 0.53 -0.65 4.97 3.32 -1.79 -1.03 116.42 122.38 1i2f h ASP 15 Ca 0.13 -0.23 -0.06 0.00 0.02 0.00 0.00 57.03 56.90 1i2f h ASP 15 Cb 0.33 -0.14 -0.03 0.00 0.22 0.00 0.00 39.33 39.72 1i2f h ASP 15 CO 0.01 0.62 0.19 0.00 -1.72 0.00 0.00 179.24 178.33 1i2f h ALA 16 N 0.93 0.86 -0.54 3.45 0.00 -1.21 -1.90 119.26 120.85 1i2f h ALA 16 Ca 0.11 -0.22 -0.10 0.00 0.00 0.00 0.00 54.91 54.70 1i2f h ALA 16 Cb 0.29 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1i2f h ALA 16 CO 0.00 0.55 -0.05 0.77 0.00 0.00 0.00 179.25 180.52 1i2f h SER 17 N 0.95 0.97 -0.54 0.00 0.02 -0.97 0.23 113.55 114.21 1i2f h SER 17 Ca 0.21 -0.33 -0.06 0.00 -0.84 0.00 0.00 61.79 60.77 1i2f h SER 17 Cb 0.32 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.58 1i2f h SER 17 CO -0.00 1.07 0.09 0.74 -1.14 0.00 0.00 176.83 177.59 1i2f h THR 18 N 0.86 1.25 -0.18 -2.27 2.02 -1.11 -0.31 112.91 113.18 1i2f h THR 18 Ca 0.15 -0.95 -0.05 0.00 0.77 0.00 0.00 66.41 66.32 1i2f h THR 18 Cb 0.60 0.82 -0.00 0.00 -1.74 0.00 0.00 68.15 67.82 1i2f h THR 18 CO 0.04 0.35 -0.09 0.00 0.37 0.00 0.00 175.52 176.19 1i2f h ALA 19 N 0.99 0.25 -0.83 6.16 0.00 -1.27 -2.88 119.26 121.69 1i2f h ALA 19 Ca 0.17 -0.28 0.02 0.00 0.00 0.00 0.00 54.91 54.81 1i2f h ALA 19 Cb 0.40 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.09 1i2f h ALA 19 CO 0.01 0.07 0.54 0.37 0.00 0.00 0.00 179.25 180.24 1i2f h GLN 20 N 0.06 1.06 -0.82 0.00 4.15 -0.86 -2.06 115.11 116.64 1i2f h GLN 20 Ca 0.04 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 59.37 1i2f h GLN 20 Cb 0.57 -0.24 -0.04 0.00 0.21 0.00 0.00 27.48 27.98 1i2f h GLN 20 CO 0.03 0.70 0.41 0.00 -1.93 0.00 0.00 178.83 178.04 1i2f h ALA 21 N 1.32 1.17 -0.14 3.38 0.00 -1.01 0.98 119.26 124.95 1i2f h ALA 21 Ca 0.31 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1i2f h ALA 21 Cb -0.09 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.37 1i2f h ALA 21 CO -0.08 0.64 -0.03 0.00 0.00 0.00 0.00 179.25 179.78 1i2f h ALA 22 N 1.28 0.20 -0.59 0.00 0.00 -1.24 -2.15 119.26 116.75 1i2f h ALA 22 Ca 0.29 -0.23 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 1i2f h ALA 22 Cb 0.09 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1i2f h ALA 22 CO -0.04 -0.06 0.07 0.78 0.00 0.00 0.00 179.25 180.00 1i2f h GLY 23 N -0.03 1.05 1.07 0.00 0.00 -1.16 -2.59 103.07 101.41 1i2f h GLY 23 Ca 0.04 -0.69 -0.09 0.00 0.00 0.00 0.00 47.33 46.59 1i2f h GLY 23 CO 0.01 0.64 0.04 -1.82 0.00 0.00 0.00 176.54 175.41 1i2f h TYR 24 N 0.91 1.14 -0.53 5.60 3.20 -0.80 -1.70 116.97 124.79 1i2f h TYR 24 Ca 0.18 -0.18 -0.00 0.00 3.14 0.00 0.00 58.73 61.87 1i2f h TYR 24 Cb 0.43 -0.30 -0.03 0.00 1.54 0.00 0.00 36.73 38.37 1i2f h TYR 24 CO 0.03 0.99 0.32 -0.22 -1.64 0.00 0.00 178.16 177.64 1i2f h LYS 25 N 0.96 0.72 -0.67 1.82 3.64 -1.22 -0.54 116.57 121.27 1i2f h LYS 25 Ca 0.18 -0.06 -0.05 0.00 -1.27 0.00 0.00 60.65 59.44 1i2f h LYS 25 Cb 0.51 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 32.15 1i2f h LYS 25 CO 0.02 0.52 0.22 -0.07 -2.27 0.00 0.00 179.45 177.88 1i2f h LEU 26 N 0.72 0.95 -0.32 5.20 4.07 -1.32 -1.57 115.31 123.04 1i2f h LEU 26 Ca 0.19 -0.16 -0.02 0.00 0.08 0.00 0.00 57.88 57.97 1i2f h LEU 26 Cb -0.02 -0.25 -0.01 0.00 1.08 0.00 0.00 40.66 41.46 1i2f h LEU 26 CO -0.04 0.88 0.12 -0.74 -1.08 0.00 0.00 178.44 177.58 1i2f h HIS 27 N 0.99 0.49 -0.01 1.13 -0.00 -0.79 -0.65 115.15 116.31 1i2f h HIS 27 Ca 0.22 -0.04 -0.07 0.00 -0.00 0.00 0.00 60.37 60.48 1i2f h HIS 27 Cb 0.26 -0.15 -0.01 0.00 -0.00 0.00 0.00 27.41 27.52 1i2f h HIS 27 CO 0.02 0.48 -0.33 0.93 -0.00 0.00 0.00 177.93 179.02 1i2f h GLU 28 N 0.36 0.01 -0.01 5.26 4.39 -0.87 -2.55 114.58 121.17 1i2f h GLU 28 Ca 0.10 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.80 1i2f h GLU 28 Cb 0.20 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1i2f h GLU 28 CO -0.01 0.34 -0.16 -0.25 -1.16 0.00 0.00 179.01 177.78 1i2f n ASP 29 N -4.14 0.77 -1.88 1.42 8.00 -0.61 -4.94 116.55 115.16 1i2f n ASP 29 Ca -0.02 -0.78 -0.13 0.00 0.71 0.00 0.00 54.79 54.57 1i2f n ASP 29 Cb 0.38 0.02 0.02 0.00 -0.02 0.00 0.00 41.12 41.52 1i2f n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i2f n GLY 30 N 1.29 -0.00 3.50 0.44 0.00 -0.63 -5.04 105.19 104.76 1i2f n GLY 30 Ca 0.14 -0.25 -0.25 0.00 0.00 0.00 0.00 46.02 45.67 1i2f n GLY 30 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1i2f s GLU 31 N -5.25 1.74 0.07 1.61 1.03 -0.35 -5.04 118.70 112.51 1i2f s GLU 31 Ca 0.19 -1.85 -0.06 0.00 0.03 0.00 0.00 54.97 53.28 1i2f s GLU 31 Cb -0.08 -1.71 -0.02 0.00 -0.80 0.00 0.00 34.13 31.52 1i2f s GLU 31 CO 0.24 0.22 0.11 0.95 -1.33 0.00 0.00 175.26 175.44 1i2f s THR 32 N -2.58 0.16 0.05 1.83 -4.23 -1.26 -4.38 115.64 105.24 1i2f s THR 32 Ca 0.31 -1.36 0.01 0.00 -1.18 0.00 0.00 61.69 59.48 1i2f s THR 32 Cb -0.01 -1.31 -0.03 0.00 1.34 0.00 0.00 72.50 72.49 1i2f s THR 32 CO 0.16 -0.75 -0.06 0.68 -0.54 0.00 0.00 174.62 174.11 1i2f s VAL 33 N -3.64 0.46 0.00 2.29 -7.23 0.14 -4.90 120.40 107.51 1i2f s VAL 33 Ca 0.04 -1.39 0.00 0.00 -1.81 0.00 0.00 61.98 58.82 1i2f s VAL 33 Cb 0.05 -0.97 0.00 0.00 0.56 0.00 0.00 36.38 36.02 1i2f s VAL 33 CO -0.09 -0.63 0.00 0.61 -0.31 0.00 0.00 175.10 174.68 1i2f n GLY 34 N 0.88 -0.87 0.26 2.32 0.00 -1.26 -1.76 105.19 104.76 1i2f n GLY 34 Ca -0.19 -1.61 0.14 0.00 0.00 0.00 0.00 46.02 44.37 1i2f n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1i2f h SER 35 N 0.00 0.00 -0.02 1.61 4.64 -1.87 -2.24 113.55 115.68 1i2f h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1i2f h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1i2f h SER 35 CO 0.00 0.10 0.00 0.59 -0.87 0.00 0.00 176.83 176.65 1i2f n ASN 36 N -3.30 1.49 -3.26 4.97 3.02 -1.26 -5.00 115.26 111.91 1i2f n ASN 36 Ca -0.00 -1.50 -0.08 0.00 -0.03 0.00 0.00 54.58 52.97 1i2f n ASN 36 Cb 0.31 -0.00 0.01 0.00 -0.61 0.00 0.00 39.78 39.49 1i2f n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1i2f n SER 37 N 0.16 -6.98 -4.88 6.41 7.64 -0.84 -4.93 113.62 110.20 1i2f n SER 37 Ca 0.19 -0.36 -0.35 0.00 1.01 0.00 0.00 58.87 59.36 1i2f n SER 37 Cb 0.35 -4.45 -0.05 0.00 -1.01 0.00 0.00 64.21 59.05 1i2f n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1i2f s TYR 38 N -3.05 3.59 0.41 1.43 2.02 -0.72 -3.81 117.35 117.21 1i2f s TYR 38 Ca 0.06 0.55 -0.11 0.00 -0.37 0.00 0.00 57.07 57.21 1i2f s TYR 38 Cb -0.01 -1.97 -0.06 0.00 -0.40 0.00 0.00 41.96 39.51 1i2f s TYR 38 CO 0.79 0.66 0.78 -1.25 -1.57 0.00 0.00 175.55 174.95 1i2f s PRO 39 N -1.53 3.78 0.10 -1.71 0.04 -1.26 -0.69 135.00 133.73 1i2f s PRO 39 Ca 0.24 0.49 -0.04 0.00 0.04 0.00 0.00 61.00 61.72 1i2f s PRO 39 Cb -0.13 -2.38 -0.03 0.00 0.04 0.00 0.00 34.50 32.00 1i2f s PRO 39 CO 0.13 -0.05 0.09 -3.38 0.04 0.00 0.00 177.00 173.83 1i2f s HIS 40 N -2.38 0.50 0.33 0.56 -3.43 -1.16 -4.93 115.29 104.78 1i2f s HIS 40 Ca 0.51 -0.95 -0.28 0.00 -0.80 0.00 0.00 55.06 53.54 1i2f s HIS 40 Cb -0.10 -0.28 -0.13 0.00 -1.43 0.00 0.00 32.58 30.64 1i2f s HIS 40 CO 0.31 -0.50 1.26 1.17 -2.00 0.00 0.00 174.74 174.98 1i2f n LYS 41 N -0.03 2.02 -3.82 -0.38 4.81 -1.26 -1.19 118.16 118.30 1i2f n LYS 41 Ca -0.11 0.71 -0.36 0.00 -0.87 0.00 0.00 58.31 57.67 1i2f n LYS 41 Cb 0.62 -2.27 -0.13 0.00 0.02 0.00 0.00 35.03 33.28 1i2f n LYS 41 CO 0.00 0.00 0.00 -0.47 1.17 0.00 0.00 177.40 178.10 1i2f s TYR 42 N -1.02 3.11 -1.04 5.64 5.04 0.78 -4.66 117.35 125.20 1i2f s TYR 42 Ca 0.57 -1.11 0.29 0.00 -2.44 0.00 0.00 57.07 54.38 1i2f s TYR 42 Cb -0.59 -2.19 1.22 0.00 0.35 0.00 0.00 41.96 40.74 1i2f s TYR 42 CO 0.61 -0.61 1.91 0.09 -1.34 0.00 0.00 175.55 176.21 1i2f n ASN 43 N 4.81 0.03 -3.38 4.32 5.03 -1.26 -4.23 115.26 120.59 1i2f n ASN 43 Ca -0.15 0.40 -0.16 0.00 0.87 0.00 0.00 54.58 55.53 1i2f n ASN 43 Cb 0.48 -0.44 0.09 0.00 -1.02 0.00 0.00 39.78 38.89 1i2f n ASN 43 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1i2f n ASN 44 N -1.48 -3.06 0.10 6.41 5.15 -1.26 -4.91 115.26 116.21 1i2f n ASN 44 Ca 0.08 -0.64 0.02 0.00 -0.60 0.00 0.00 54.58 53.44 1i2f n ASN 44 Cb 0.33 -5.13 0.38 0.00 -0.53 0.00 0.00 39.78 34.83 1i2f n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1i2f h TYR 45 N -1.71 0.29 0.00 1.20 0.05 -2.00 -2.58 116.97 112.23 1i2f h TYR 45 Ca -0.59 -0.03 -0.02 0.00 0.05 0.00 0.00 58.73 58.14 1i2f h TYR 45 Cb 1.33 -0.08 -0.00 0.00 1.01 0.00 0.00 36.73 38.99 1i2f h TYR 45 CO 0.41 0.39 -0.08 0.93 -1.05 0.00 0.00 178.16 178.76 1i2f h GLU 46 N 0.27 0.00 -1.42 4.88 3.07 -1.93 -3.47 114.58 115.98 1i2f h GLU 46 Ca 0.06 0.00 -0.10 0.00 -0.50 0.00 0.00 59.36 58.82 1i2f h GLU 46 Cb 0.37 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.29 1i2f h GLU 46 CO 0.02 0.08 -0.14 0.41 -1.40 0.00 0.00 179.01 177.98 1i2f n GLY 47 N -0.46 0.38 3.76 -3.84 0.00 -0.97 -5.01 105.19 99.04 1i2f n GLY 47 Ca -0.01 -0.57 -0.37 0.00 0.00 0.00 0.00 46.02 45.07 1i2f n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1i2f s PHE 48 N -2.65 2.46 -1.30 1.61 0.08 -1.26 -4.91 117.98 112.00 1i2f s PHE 48 Ca 0.07 1.47 -0.08 0.00 0.12 0.00 0.00 56.93 58.51 1i2f s PHE 48 Cb -0.03 -3.57 0.14 0.00 -0.57 0.00 0.00 43.02 39.00 1i2f s PHE 48 CO 0.08 -2.29 2.07 -0.25 -0.10 0.00 0.00 175.22 174.74 1i2f n ASP 49 N -1.15 6.10 -4.73 1.36 10.43 -1.26 -4.99 116.55 122.31 1i2f n ASP 49 Ca 0.11 -3.11 -0.42 0.00 2.57 0.00 0.00 54.79 53.95 1i2f n ASP 49 Cb 0.48 -1.44 -0.03 0.00 1.84 0.00 0.00 41.12 41.97 1i2f n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.07 0.00 0.00 177.20 175.77 1i2f s PHE 50 N -0.04 3.13 -0.11 1.24 0.08 -1.26 -4.93 117.98 116.08 1i2f s PHE 50 Ca 0.45 1.02 0.14 0.00 0.12 0.00 0.00 56.93 58.66 1i2f s PHE 50 Cb 0.13 -3.75 0.05 0.00 -0.57 0.00 0.00 43.02 38.88 1i2f s PHE 50 CO -0.03 -2.50 1.44 0.66 -0.10 0.00 0.00 175.22 174.69 1i2f h SER 51 N 5.63 0.00 -3.26 1.36 4.64 -1.94 -3.46 113.55 116.52 1i2f h SER 51 Ca -0.45 0.00 -0.48 0.00 -0.47 0.00 0.00 61.79 60.39 1i2f h SER 51 Cb 1.21 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.33 1i2f h SER 51 CO 0.81 0.56 0.01 0.68 -0.87 0.00 0.00 176.83 178.01 1i2f s VAL 52 N -2.95 4.71 0.65 0.95 -7.23 -1.26 -5.09 120.40 110.19 1i2f s VAL 52 Ca 0.04 -0.09 -0.11 0.00 -1.81 0.00 0.00 61.98 60.00 1i2f s VAL 52 Cb 0.08 -3.77 -0.02 0.00 0.56 0.00 0.00 36.38 33.23 1i2f s VAL 52 CO 0.75 -0.66 1.05 -0.94 -0.31 0.00 0.00 175.10 174.98 1i2f s SER 53 N -4.12 5.78 0.71 4.85 1.04 -1.26 -5.06 113.70 115.64 1i2f s SER 53 Ca 0.46 1.55 -0.03 0.00 0.48 0.00 0.00 55.95 58.40 1i2f s SER 53 Cb -0.10 -2.49 0.10 0.00 0.10 0.00 0.00 66.02 63.63 1i2f s SER 53 CO 0.42 -1.17 0.99 -0.94 0.98 0.00 0.00 173.24 173.52 1i2f s SER 54 N -3.88 4.50 0.64 7.02 1.04 -1.26 -4.67 113.70 117.10 1i2f s SER 54 Ca 0.57 -0.03 -0.16 0.00 0.48 0.00 0.00 55.95 56.82 1i2f s SER 54 Cb -0.13 -0.48 -0.01 0.00 0.10 0.00 0.00 66.02 65.50 1i2f s SER 54 CO 0.53 -1.75 1.12 -2.16 0.98 0.00 0.00 173.24 171.96 1i2f s PRO 55 N -5.17 2.85 0.10 4.02 0.04 -1.26 -4.77 135.00 130.81 1i2f s PRO 55 Ca 0.64 1.46 0.06 0.00 0.04 0.00 0.00 61.00 63.19 1i2f s PRO 55 Cb -0.07 -1.95 -0.04 0.00 0.04 0.00 0.00 34.50 32.47 1i2f s PRO 55 CO 0.44 -1.22 -0.05 0.71 0.04 0.00 0.00 177.00 176.92 1i2f s TYR 56 N -2.21 2.87 -0.01 0.56 2.02 -1.26 -2.96 117.35 116.36 1i2f s TYR 56 Ca 0.68 -0.09 0.02 0.00 -0.37 0.00 0.00 57.07 57.31 1i2f s TYR 56 Cb -0.22 -1.49 -0.00 0.00 -0.40 0.00 0.00 41.96 39.85 1i2f s TYR 56 CO 0.39 0.46 -0.06 0.71 -1.57 0.00 0.00 175.55 175.48 1i2f s TYR 57 N -1.27 0.51 -0.01 2.71 2.02 0.30 -0.15 117.35 121.46 1i2f s TYR 57 Ca 0.24 -0.10 -0.01 0.00 -0.37 0.00 0.00 57.07 56.83 1i2f s TYR 57 Cb -0.11 -0.34 -0.04 0.00 -0.40 0.00 0.00 41.96 41.07 1i2f s TYR 57 CO 0.16 -0.02 0.08 -1.83 -1.57 0.00 0.00 175.55 172.38 1i2f s GLU 58 N -0.09 3.08 -0.11 -0.62 -1.05 -0.34 -1.50 118.70 118.08 1i2f s GLU 58 Ca 0.02 -0.47 -0.09 0.00 -0.15 0.00 0.00 54.97 54.27 1i2f s GLU 58 Cb -0.03 -2.87 0.03 0.00 -0.44 0.00 0.00 34.13 30.83 1i2f s GLU 58 CO -0.00 0.65 0.28 -0.46 0.95 0.00 0.00 175.26 176.68 1i2f s TRP 59 N -1.19 -0.33 0.28 4.83 -0.11 -0.69 -3.00 118.94 118.73 1i2f s TRP 59 Ca 0.23 0.79 -0.29 0.00 1.22 0.00 0.00 56.10 58.05 1i2f s TRP 59 Cb -0.12 0.11 -0.10 0.00 -1.50 0.00 0.00 33.47 31.86 1i2f s TRP 59 CO 0.14 -0.18 1.32 -2.14 -4.62 0.00 0.00 176.95 171.47 1i2f s PRO 60 N 0.42 4.36 -0.15 5.86 0.02 -1.26 -0.23 135.00 144.03 1i2f s PRO 60 Ca -0.02 2.17 0.00 0.00 0.02 0.00 0.00 61.00 63.17 1i2f s PRO 60 Cb -0.04 -3.12 -0.01 0.00 0.02 0.00 0.00 34.50 31.36 1i2f s PRO 60 CO -0.02 -0.23 -0.15 -1.50 -0.33 0.00 0.00 177.00 174.77 1i2f s ILE 61 N -0.58 2.75 -0.08 2.83 2.07 -0.94 -4.58 121.20 122.68 1i2f s ILE 61 Ca 0.53 -0.75 -0.10 0.00 -1.41 0.00 0.00 60.65 58.92 1i2f s ILE 61 Cb -0.39 -2.16 -0.05 0.00 0.13 0.00 0.00 42.46 39.99 1i2f s ILE 61 CO 0.46 0.52 0.25 -0.76 -1.91 0.00 0.00 174.94 173.50 1i2f s LEU 62 N 0.70 4.42 0.57 8.50 1.43 -1.26 -4.41 118.68 128.63 1i2f s LEU 62 Ca -0.07 0.65 0.32 0.00 -1.03 0.00 0.00 54.13 54.01 1i2f s LEU 62 Cb -0.16 -2.27 1.74 0.00 0.03 0.00 0.00 46.19 45.53 1i2f s LEU 62 CO 0.02 0.37 2.17 0.77 0.23 0.00 0.00 176.35 179.90 1i2f h SER 63 N 4.95 0.00 1.12 2.29 4.64 -1.96 -2.29 113.55 122.30 1i2f h SER 63 Ca -0.53 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.79 1i2f h SER 63 Cb 1.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 1i2f h SER 63 CO 0.60 0.05 0.00 0.77 -0.87 0.00 0.00 176.83 177.39 1i2f h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.98 -3.47 113.55 117.71 1i2f h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1i2f h SER 64 Cb 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 1i2f h SER 64 CO 0.01 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.58 1i2f n GLY 65 N 0.48 0.62 3.83 -0.77 0.00 -0.86 -5.06 105.19 103.42 1i2f n GLY 65 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 1i2f n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i2f s ASP 66 N -2.40 6.90 0.05 1.61 1.01 -1.26 -5.00 116.67 117.57 1i2f s ASP 66 Ca 0.00 1.62 -0.28 0.00 0.71 0.00 0.00 52.55 54.60 1i2f s ASP 66 Cb 0.00 -2.51 -0.05 0.00 1.01 0.00 0.00 42.92 41.37 1i2f s ASP 66 CO 0.00 -0.35 0.88 -0.69 0.21 0.00 0.00 175.17 175.22 1i2f s VAL 67 N -2.18 4.70 0.25 -1.27 1.01 -1.26 -4.20 120.40 117.45 1i2f s VAL 67 Ca 0.61 1.88 -0.31 0.00 0.00 0.00 0.00 61.98 64.15 1i2f s VAL 67 Cb -0.09 -4.23 -0.12 0.00 0.00 0.00 0.00 36.38 31.93 1i2f s VAL 67 CO 0.15 0.29 1.55 0.00 0.00 0.00 0.00 175.10 177.09 1i2f n TYR 68 N 3.13 2.56 -1.02 5.22 9.36 -1.26 -4.92 117.16 130.23 1i2f n TYR 68 Ca 0.01 0.28 0.01 0.00 3.32 0.00 0.00 57.90 61.52 1i2f n TYR 68 Cb 0.50 -2.56 0.01 0.00 -0.63 0.00 0.00 39.34 36.66 1i2f n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1i2f n SER 69 N 2.57 0.61 0.00 2.98 3.41 -1.26 -5.02 113.62 116.90 1i2f n SER 69 Ca 0.12 -1.60 0.00 0.00 -0.26 0.00 0.00 58.87 57.13 1i2f n SER 69 Cb 0.34 -0.08 0.00 0.00 -0.26 0.00 0.00 64.21 64.21 1i2f n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1i2f n GLY 70 N -0.23 1.07 0.00 5.00 0.00 -1.26 -4.72 105.19 105.06 1i2f n GLY 70 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 1i2f n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i2f n GLY 71 N 0.00 0.96 3.70 -0.02 0.00 -1.26 -4.19 105.19 104.38 1i2f n GLY 71 Ca 0.00 -1.38 -0.42 0.00 0.00 0.00 0.00 46.02 44.22 1i2f n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1i2f s SER 72 N -1.00 6.92 0.45 1.61 0.15 -1.26 -4.79 113.70 115.79 1i2f s SER 72 Ca 0.00 2.09 0.28 0.00 0.70 0.00 0.00 55.95 59.03 1i2f s SER 72 Cb 0.00 -2.57 0.93 0.00 -1.71 0.00 0.00 66.02 62.67 1i2f s SER 72 CO 0.00 -0.63 1.81 1.55 1.20 0.00 0.00 173.24 177.17 1i2f h PRO 73 N 7.36 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 139.44 1i2f h PRO 73 Ca -0.39 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.74 1i2f h PRO 73 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1i2f h PRO 73 CO 0.87 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.05 1i2f n GLY 74 N 0.50 -1.42 0.04 1.56 0.00 -1.26 -4.52 105.19 100.08 1i2f n GLY 74 Ca 0.02 -1.27 0.10 0.00 0.00 0.00 0.00 46.02 44.87 1i2f n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i2f n ALA 75 N 1.03 2.68 -2.67 4.61 0.00 -1.26 -4.99 120.51 119.92 1i2f n ALA 75 Ca 0.00 -0.48 -0.32 0.00 0.00 0.00 0.00 53.44 52.64 1i2f n ALA 75 Cb 0.00 -0.81 -0.05 0.00 0.00 0.00 0.00 19.45 18.59 1i2f n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1i2f s ASP 76 N -4.77 6.50 0.00 0.00 1.01 -1.26 -1.48 116.67 116.68 1i2f s ASP 76 Ca -0.06 0.61 -0.06 0.00 0.71 0.00 0.00 52.55 53.74 1i2f s ASP 76 Cb 0.13 -2.10 -0.00 0.00 1.01 0.00 0.00 42.92 41.96 1i2f s ASP 76 CO 0.88 0.07 0.12 -0.13 0.21 0.00 0.00 175.17 176.32 1i2f s ARG 77 N -2.55 0.44 -0.11 8.23 1.81 -0.33 -2.20 118.95 124.25 1i2f s ARG 77 Ca 0.40 -0.39 -0.03 0.00 -1.72 0.00 0.00 55.73 53.98 1i2f s ARG 77 Cb -0.12 0.18 -0.03 0.00 -0.45 0.00 0.00 34.95 34.52 1i2f s ARG 77 CO 0.24 -0.10 0.02 0.14 -0.68 0.00 0.00 175.30 174.92 1i2f s VAL 78 N -1.31 4.46 -0.18 3.52 -7.23 0.68 -1.41 120.40 118.93 1i2f s VAL 78 Ca -0.14 -0.18 -0.02 0.00 -1.81 0.00 0.00 61.98 59.83 1i2f s VAL 78 Cb -0.08 -2.91 -0.01 0.00 0.56 0.00 0.00 36.38 33.94 1i2f s VAL 78 CO 0.01 0.58 -0.08 -0.69 -0.31 0.00 0.00 175.10 174.60 1i2f s VAL 79 N -0.59 3.20 0.22 1.32 1.01 0.38 -1.70 120.40 124.25 1i2f s VAL 79 Ca 0.10 -0.57 0.06 0.00 0.00 0.00 0.00 61.98 61.57 1i2f s VAL 79 Cb -0.12 -2.41 -0.05 0.00 0.00 0.00 0.00 36.38 33.80 1i2f s VAL 79 CO 0.02 0.47 -0.08 0.72 0.00 0.00 0.00 175.10 176.23 1i2f s PHE 80 N 1.02 1.69 0.11 5.22 -0.12 -0.56 -0.02 117.98 125.31 1i2f s PHE 80 Ca -0.00 -0.71 0.01 0.00 -0.05 0.00 0.00 56.93 56.18 1i2f s PHE 80 Cb -0.15 -0.89 0.01 0.00 -0.63 0.00 0.00 43.02 41.36 1i2f s PHE 80 CO -0.01 0.21 0.08 0.27 -0.05 0.00 0.00 175.22 175.73 1i2f n ASN 81 N -0.42 1.30 0.30 1.98 0.23 -0.74 -0.54 115.26 117.37 1i2f n ASN 81 Ca -0.07 -1.37 0.19 0.00 -0.53 0.00 0.00 54.58 52.80 1i2f n ASN 81 Cb 0.62 -0.01 0.89 0.00 -2.08 0.00 0.00 39.78 39.20 1i2f n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1i2f h GLU 82 N 0.00 0.00 -0.66 -3.83 4.57 -1.80 -2.70 114.58 110.17 1i2f h GLU 82 Ca -0.07 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.11 1i2f h GLU 82 Cb 0.25 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.84 1i2f h GLU 82 CO 0.11 0.02 0.00 0.09 -1.18 0.00 0.00 179.01 178.05 1i2f n ASN 83 N -3.16 4.69 -3.02 1.04 5.03 -1.26 -4.93 115.26 113.65 1i2f n ASN 83 Ca -0.01 -2.46 -0.20 0.00 0.87 0.00 0.00 54.58 52.78 1i2f n ASN 83 Cb 0.21 -0.58 0.06 0.00 -1.02 0.00 0.00 39.78 38.45 1i2f n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1i2f n ASN 84 N 1.08 -5.68 -4.61 6.41 4.05 -1.02 -5.02 115.26 110.46 1i2f n ASN 84 Ca 0.25 -0.41 -0.34 0.00 0.45 0.00 0.00 54.58 54.53 1i2f n ASN 84 Cb 0.89 -4.34 -0.11 0.00 1.23 0.00 0.00 39.78 37.45 1i2f n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1i2f s GLN 85 N -6.00 2.86 -0.18 1.20 -0.21 -1.26 -4.94 119.66 111.13 1i2f s GLN 85 Ca 0.45 -0.50 -0.29 0.00 0.02 0.00 0.00 55.36 55.04 1i2f s GLN 85 Cb -0.20 -2.67 -0.00 0.00 1.00 0.00 0.00 33.01 31.14 1i2f s GLN 85 CO 0.56 0.66 1.11 -1.17 -2.12 0.00 0.00 175.29 174.33 1i2f s LEU 86 N -0.80 4.16 -0.04 2.90 2.96 -1.26 -1.79 118.68 124.81 1i2f s LEU 86 Ca 0.12 1.52 -0.14 0.00 -0.22 0.00 0.00 54.13 55.41 1i2f s LEU 86 Cb -0.11 -3.54 -0.31 0.00 0.50 0.00 0.00 46.19 42.72 1i2f s LEU 86 CO 0.02 -0.66 0.74 0.00 -1.32 0.00 0.00 176.35 175.13 1i2f h ALA 87 N 7.60 0.06 0.00 5.97 0.00 -0.77 -3.47 119.26 128.64 1i2f h ALA 87 Ca -0.24 -1.02 0.00 0.00 0.00 0.00 0.00 54.91 53.65 1i2f h ALA 87 Cb 1.09 0.36 0.00 0.00 0.00 0.00 0.00 17.79 19.24 1i2f h ALA 87 CO 0.95 0.83 0.00 0.41 0.00 0.00 0.00 179.25 181.44 1i2f n GLY 88 N 1.78 -0.08 3.19 0.00 0.00 -1.06 -4.74 105.19 104.28 1i2f n GLY 88 Ca -0.22 -1.02 -0.32 0.00 0.00 0.00 0.00 46.02 44.46 1i2f n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1i2f s VAL 89 N -2.00 2.10 0.29 1.61 1.01 -1.26 -0.47 120.40 121.69 1i2f s VAL 89 Ca 0.00 -0.97 0.03 0.00 0.00 0.00 0.00 61.98 61.04 1i2f s VAL 89 Cb 0.00 -1.83 -0.06 0.00 0.00 0.00 0.00 36.38 34.49 1i2f s VAL 89 CO 0.00 0.55 0.05 0.27 0.00 0.00 0.00 175.10 175.97 1i2f s ILE 90 N 0.73 1.05 0.02 2.22 -4.36 -0.50 -1.36 121.20 119.00 1i2f s ILE 90 Ca -0.09 -2.01 -0.19 0.00 -0.26 0.00 0.00 60.65 58.10 1i2f s ILE 90 Cb -0.16 -2.67 0.04 0.00 1.25 0.00 0.00 42.46 40.91 1i2f s ILE 90 CO 0.00 -0.07 0.43 0.28 0.24 0.00 0.00 174.94 175.82 1i2f s THR 91 N -3.40 0.05 -0.50 8.37 -1.32 0.25 -1.18 115.64 117.90 1i2f s THR 91 Ca 0.35 -0.39 0.24 0.00 -1.21 0.00 0.00 61.69 60.68 1i2f s THR 91 Cb 0.08 -0.89 0.27 0.00 -1.51 0.00 0.00 72.50 70.45 1i2f s THR 91 CO 0.14 -0.22 1.57 0.45 -2.21 0.00 0.00 174.62 174.36 1i2f h HIS 92 N 3.17 0.00 -2.73 9.09 3.86 -1.47 -0.12 115.15 126.95 1i2f h HIS 92 Ca -0.30 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.38 1i2f h HIS 92 Cb 1.19 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.69 1i2f h HIS 92 CO 0.43 0.00 0.96 0.99 0.86 0.00 0.00 177.93 181.17 1i2f s THR 93 N -3.20 2.93 0.00 2.45 2.01 -1.26 -1.92 115.64 116.65 1i2f s THR 93 Ca 0.07 0.48 0.00 0.00 0.31 0.00 0.00 61.69 62.55 1i2f s THR 93 Cb 0.08 -3.31 0.00 0.00 0.01 0.00 0.00 72.50 69.28 1i2f s THR 93 CO 0.67 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.22 1i2f n GLY 94 N 3.92 0.71 3.45 4.40 0.00 -1.26 -4.79 105.19 111.63 1i2f n GLY 94 Ca 0.15 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.90 1i2f n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i2f s ALA 95 N -2.67 2.60 0.23 4.61 0.00 -0.81 -4.97 121.76 120.75 1i2f s ALA 95 Ca 0.00 -1.59 -0.30 0.00 0.00 0.00 0.00 51.96 50.08 1i2f s ALA 95 Cb 0.00 -0.42 -0.09 0.00 0.00 0.00 0.00 23.12 22.62 1i2f s ALA 95 CO 0.00 0.45 1.00 0.45 0.00 0.00 0.00 175.76 177.66 1i2f s SER 96 N -2.62 7.50 1.25 0.00 0.15 -1.26 -4.80 113.70 113.91 1i2f s SER 96 Ca 0.21 2.03 0.00 0.00 0.70 0.00 0.00 55.95 58.89 1i2f s SER 96 Cb -0.08 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.62 1i2f s SER 96 CO 0.10 0.02 0.00 0.61 1.20 0.00 0.00 173.24 175.17 1i2f n GLY 97 N 1.55 3.45 1.53 9.45 0.00 -1.26 -1.07 105.19 118.84 1i2f n GLY 97 Ca -0.01 0.14 0.03 0.00 0.00 0.00 0.00 46.02 46.19 1i2f n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1i2f n ASN 98 N 5.54 4.65 -4.83 1.61 5.15 -1.26 -4.99 115.26 121.13 1i2f n ASN 98 Ca 0.00 -3.10 -0.29 0.00 -0.60 0.00 0.00 54.58 50.58 1i2f n ASN 98 Cb 0.00 -0.65 0.10 0.00 -0.53 0.00 0.00 39.78 38.70 1i2f n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 1i2f s ASN 99 N -1.38 4.27 0.14 1.20 0.01 -0.23 -5.04 114.94 113.91 1i2f s ASN 99 Ca 0.50 1.04 0.09 0.00 -0.71 0.00 0.00 52.86 53.79 1i2f s ASN 99 Cb 0.40 -1.68 -0.04 0.00 0.41 0.00 0.00 41.25 40.34 1i2f s ASN 99 CO 0.12 -2.08 -0.22 -0.36 -1.51 0.00 0.00 177.10 173.05 1i2f s PHE 100 N -3.32 1.99 0.14 2.20 0.08 -1.26 -4.41 117.98 113.39 1i2f s PHE 100 Ca 0.62 -0.41 0.06 0.00 0.12 0.00 0.00 56.93 57.32 1i2f s PHE 100 Cb -0.13 -1.04 -0.04 0.00 -0.57 0.00 0.00 43.02 41.23 1i2f s PHE 100 CO 0.52 0.31 -0.14 0.14 -0.10 0.00 0.00 175.22 175.96 1i2f s VAL 101 N -1.44 1.41 0.39 -0.44 -7.23 -0.06 -4.94 120.40 108.09 1i2f s VAL 101 Ca 0.13 -1.86 -0.21 0.00 -1.81 0.00 0.00 61.98 58.22 1i2f s VAL 101 Cb -0.09 -1.69 -0.10 0.00 0.56 0.00 0.00 36.38 35.06 1i2f s VAL 101 CO 0.06 -0.48 0.91 -0.70 -0.31 0.00 0.00 175.10 174.57 1i2f s GLU 102 N -2.99 4.25 0.21 4.82 2.12 -1.26 -0.58 118.70 125.26 1i2f s GLU 102 Ca 0.13 1.07 -0.24 0.00 0.36 0.00 0.00 54.97 56.29 1i2f s GLU 102 Cb -0.03 -2.34 -0.08 0.00 0.26 0.00 0.00 34.13 31.94 1i2f s GLU 102 CO 0.04 0.06 0.79 0.00 -0.54 0.00 0.00 175.26 175.60