#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i3f h ASP 3 N 5.30 0.44 -3.35 0.00 3.32 -0.98 -3.43 116.42 117.71 1i3f h ASP 3 Ca -0.47 -0.41 -0.43 0.00 0.02 0.00 0.00 57.03 55.74 1i3f h ASP 3 Cb 1.20 -0.14 -0.36 0.00 0.22 0.00 0.00 39.33 40.26 1i3f h ASP 3 CO 0.67 1.26 -0.77 -0.31 -1.72 0.00 0.00 179.24 178.37 1i3f s TYR 4 N -2.96 0.80 -0.33 4.55 2.02 -0.78 -4.95 117.35 115.70 1i3f s TYR 4 Ca -0.04 -0.25 -0.04 0.00 -0.37 0.00 0.00 57.07 56.37 1i3f s TYR 4 Cb 0.08 -0.78 0.05 0.00 -0.40 0.00 0.00 41.96 40.92 1i3f s TYR 4 CO 0.87 -0.28 0.06 0.99 -1.57 0.00 0.00 175.55 175.62 1i3f s THR 5 N 1.39 3.30 -1.15 -0.71 2.01 -1.26 -1.35 115.64 117.87 1i3f s THR 5 Ca -0.03 -1.37 -0.10 0.00 0.31 0.00 0.00 61.69 60.50 1i3f s THR 5 Cb -0.13 -2.92 0.25 0.00 0.01 0.00 0.00 72.50 69.70 1i3f s THR 5 CO -0.03 -0.19 1.31 0.00 -0.69 0.00 0.00 174.62 175.02 1i3f n GLY 7 N 2.89 1.37 0.08 0.00 0.00 -1.26 -2.05 105.19 106.22 1i3f n GLY 7 Ca 0.29 0.16 -0.07 0.00 0.00 0.00 0.00 46.02 46.39 1i3f n GLY 7 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1i3f h SER 8 N 0.00 0.00 -3.95 1.61 0.02 -1.96 -3.48 113.55 105.79 1i3f h SER 8 Ca 0.00 0.00 -0.47 0.00 -0.84 0.00 0.00 61.79 60.48 1i3f h SER 8 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1i3f h SER 8 CO 0.00 0.96 0.38 0.20 -1.14 0.00 0.00 176.83 177.23 1i3f s ASN 9 N -6.18 6.96 -0.19 3.07 0.01 -0.87 -5.06 114.94 112.69 1i3f s ASN 9 Ca -0.03 1.94 -0.00 0.00 -0.71 0.00 0.00 52.86 54.05 1i3f s ASN 9 Cb 0.08 -2.58 0.01 0.00 0.41 0.00 0.00 41.25 39.17 1i3f s ASN 9 CO 0.82 -0.34 -0.15 0.00 -1.51 0.00 0.00 177.10 175.92 1i3f s TYR 11 N 1.25 1.64 0.30 0.00 2.02 -0.45 -5.02 117.35 117.08 1i3f s TYR 11 Ca 0.03 -0.35 0.08 0.00 -0.37 0.00 0.00 57.07 56.46 1i3f s TYR 11 Cb -0.14 -0.99 -0.04 0.00 -0.40 0.00 0.00 41.96 40.40 1i3f s TYR 11 CO -0.08 0.06 0.17 -1.54 -1.57 0.00 0.00 175.55 172.58 1i3f s SER 12 N -1.02 5.06 0.41 2.29 1.04 -1.26 -0.25 113.70 119.97 1i3f s SER 12 Ca 0.06 -0.52 0.17 0.00 0.48 0.00 0.00 55.95 56.14 1i3f s SER 12 Cb -0.08 -1.02 1.07 0.00 0.10 0.00 0.00 66.02 66.09 1i3f s SER 12 CO 0.01 -0.17 1.84 0.28 0.98 0.00 0.00 173.24 176.18 1i3f h SER 13 N 1.53 0.43 -0.98 7.02 0.02 -1.98 0.12 113.55 119.71 1i3f h SER 13 Ca -0.45 0.05 0.05 0.00 -0.84 0.00 0.00 61.79 60.60 1i3f h SER 13 Cb 1.25 -0.03 -0.06 0.00 0.14 0.00 0.00 62.40 63.70 1i3f h SER 13 CO 0.61 0.16 0.64 -1.28 -1.14 0.00 0.00 176.83 175.81 1i3f h SER 14 N 0.42 1.03 -0.14 3.07 0.87 -1.99 0.54 113.55 117.36 1i3f h SER 14 Ca 0.49 -0.00 -0.15 0.00 -1.23 0.00 0.00 61.79 60.90 1i3f h SER 14 Cb 1.21 -0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 62.94 1i3f h SER 14 CO -0.20 0.68 -0.44 0.44 -0.53 0.00 0.00 176.83 176.78 1i3f h ASP 15 N 1.18 0.74 -0.20 6.23 3.32 -1.16 -2.41 116.42 124.12 1i3f h ASP 15 Ca 0.41 -0.35 -0.05 0.00 0.02 0.00 0.00 57.03 57.06 1i3f h ASP 15 Cb 0.09 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.43 1i3f h ASP 15 CO -0.14 1.08 -0.06 0.58 -1.72 0.00 0.00 179.24 178.97 1i3f h VAL 16 N 0.56 1.29 -0.25 -1.35 2.07 -0.90 -2.33 116.25 115.34 1i3f h VAL 16 Ca 0.04 -1.07 -0.08 0.00 0.82 0.00 0.00 66.70 66.41 1i3f h VAL 16 Cb 0.98 1.58 -0.01 0.00 -1.52 0.00 0.00 31.29 32.33 1i3f h VAL 16 CO 0.09 0.33 -0.15 0.28 0.02 0.00 0.00 177.57 178.14 1i3f h SER 17 N 0.11 0.56 -0.72 0.57 0.02 -0.94 -1.47 113.55 111.69 1i3f h SER 17 Ca 0.05 -0.43 -0.00 0.00 -0.84 0.00 0.00 61.79 60.57 1i3f h SER 17 Cb 0.52 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.87 1i3f h SER 17 CO 0.02 0.87 0.44 0.74 -1.14 0.00 0.00 176.83 177.76 1i3f h THR 18 N 0.26 1.20 -0.23 -2.27 2.02 -1.46 0.05 112.91 112.48 1i3f h THR 18 Ca 0.05 -0.45 -0.16 0.00 0.77 0.00 0.00 66.41 66.62 1i3f h THR 18 Cb 0.67 0.20 -0.01 0.00 -1.74 0.00 0.00 68.15 67.28 1i3f h THR 18 CO 0.04 0.21 -0.50 0.00 0.37 0.00 0.00 175.52 175.64 1i3f h ALA 19 N 1.23 0.68 -0.45 6.16 0.00 -1.34 -2.98 119.26 122.56 1i3f h ALA 19 Ca 0.26 -0.49 -0.06 0.00 0.00 0.00 0.00 54.91 54.62 1i3f h ALA 19 Cb -0.04 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1i3f h ALA 19 CO -0.05 0.68 0.05 0.37 0.00 0.00 0.00 179.25 180.30 1i3f h GLN 20 N 0.50 0.76 -0.02 0.00 4.15 -0.88 -2.40 115.11 117.22 1i3f h GLN 20 Ca 0.02 -0.22 0.01 0.00 0.77 0.00 0.00 58.65 59.23 1i3f h GLN 20 Cb 1.05 -0.08 -0.00 0.00 0.21 0.00 0.00 27.48 28.66 1i3f h GLN 20 CO 0.10 0.80 0.02 0.00 -1.93 0.00 0.00 178.83 177.82 1i3f h ALA 21 N 0.93 1.75 0.12 3.38 0.00 -0.92 0.03 119.26 124.56 1i3f h ALA 21 Ca 0.13 -0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.74 1i3f h ALA 21 Cb 0.42 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 1i3f h ALA 21 CO 0.01 -0.03 -1.48 0.00 0.00 0.00 0.00 179.25 177.75 1i3f h ALA 22 N 1.98 0.24 -0.11 0.00 0.00 -1.35 -3.10 119.26 116.92 1i3f h ALA 22 Ca 0.01 -1.07 -0.19 0.00 0.00 0.00 0.00 54.91 53.67 1i3f h ALA 22 Cb 0.05 0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 1i3f h ALA 22 CO -0.00 1.10 -0.70 0.78 0.00 0.00 0.00 179.25 180.44 1i3f h GLY 23 N 1.65 0.56 1.45 0.00 0.00 -0.82 -2.84 103.07 103.07 1i3f h GLY 23 Ca -0.22 -0.76 -0.16 0.00 0.00 0.00 0.00 47.33 46.19 1i3f h GLY 23 CO 0.17 0.67 -0.51 -1.82 0.00 0.00 0.00 176.54 175.05 1i3f h TYR 24 N 0.36 0.72 -0.04 5.60 3.20 -1.16 -0.96 116.97 124.69 1i3f h TYR 24 Ca -0.03 -0.25 -0.00 0.00 3.14 0.00 0.00 58.73 61.59 1i3f h TYR 24 Cb 1.28 -0.14 -0.00 0.00 1.54 0.00 0.00 36.73 39.40 1i3f h TYR 24 CO 0.05 0.98 0.01 -0.22 -1.64 0.00 0.00 178.16 177.34 1i3f h LYS 25 N 0.46 0.06 -0.96 1.82 1.63 -1.55 0.10 116.57 118.14 1i3f h LYS 25 Ca 0.02 -0.01 0.01 0.00 -0.85 0.00 0.00 60.65 59.81 1i3f h LYS 25 Cb 1.05 -0.01 -0.05 0.00 -0.60 0.00 0.00 32.23 32.63 1i3f h LYS 25 CO 0.10 0.23 0.64 -0.07 -3.45 0.00 0.00 179.45 176.89 1i3f h LEU 26 N -0.11 1.10 -0.22 5.20 3.38 -1.45 -0.30 115.31 122.91 1i3f h LEU 26 Ca 0.01 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 1i3f h LEU 26 Cb 0.19 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 1i3f h LEU 26 CO -0.00 0.79 0.03 -0.74 0.09 0.00 0.00 178.44 178.61 1i3f h HIS 27 N 1.30 0.39 -0.64 1.13 2.76 -0.89 -0.21 115.15 118.99 1i3f h HIS 27 Ca 0.35 -0.06 -0.03 0.00 -2.20 0.00 0.00 60.37 58.43 1i3f h HIS 27 Cb -0.14 -0.11 -0.03 0.00 1.55 0.00 0.00 27.41 28.68 1i3f h HIS 27 CO -0.00 0.50 0.27 0.93 -1.30 0.00 0.00 177.93 178.33 1i3f h GLU 28 N 0.16 0.93 0.00 5.26 5.08 -0.44 -2.45 114.58 123.12 1i3f h GLU 28 Ca 0.07 -0.14 0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1i3f h GLU 28 Cb 0.33 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1i3f h GLU 28 CO 0.00 0.75 0.00 -0.25 -1.00 0.00 0.00 179.01 178.52 1i3f n ASP 29 N -4.32 0.44 -1.26 1.42 8.00 -0.15 -4.94 116.55 115.74 1i3f n ASP 29 Ca 0.06 0.55 -0.10 0.00 0.71 0.00 0.00 54.79 56.00 1i3f n ASP 29 Cb 0.16 -0.66 0.00 0.00 -0.02 0.00 0.00 41.12 40.60 1i3f n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i3f n GLY 30 N 1.30 0.01 3.57 0.44 0.00 -0.18 -5.03 105.19 105.31 1i3f n GLY 30 Ca 0.06 -0.44 -0.24 0.00 0.00 0.00 0.00 46.02 45.41 1i3f n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i3f s GLU 31 N -4.67 2.02 0.01 1.61 2.02 -0.66 -5.04 118.70 113.99 1i3f s GLU 31 Ca 0.04 -1.59 0.00 0.00 0.02 0.00 0.00 54.97 53.44 1i3f s GLU 31 Cb -0.02 -1.98 -0.01 0.00 0.10 0.00 0.00 34.13 32.22 1i3f s GLU 31 CO 0.05 0.33 -0.02 0.95 0.02 0.00 0.00 175.26 176.60 1i3f s THR 32 N -2.42 0.06 0.06 3.63 -4.23 -1.26 -4.44 115.64 107.04 1i3f s THR 32 Ca 0.31 -0.44 0.09 0.00 -1.18 0.00 0.00 61.69 60.47 1i3f s THR 32 Cb -0.05 -0.14 -0.03 0.00 1.34 0.00 0.00 72.50 73.62 1i3f s THR 32 CO 0.18 -0.24 -0.26 0.68 -0.54 0.00 0.00 174.62 174.45 1i3f s VAL 33 N -0.70 2.08 0.00 2.29 -7.23 0.64 -4.79 120.40 112.69 1i3f s VAL 33 Ca -0.08 -1.42 0.00 0.00 -1.81 0.00 0.00 61.98 58.68 1i3f s VAL 33 Cb -0.05 -1.79 0.00 0.00 0.56 0.00 0.00 36.38 35.10 1i3f s VAL 33 CO -0.00 0.30 0.00 0.61 -0.31 0.00 0.00 175.10 175.70 1i3f n GLY 34 N 1.66 0.02 0.24 2.32 0.00 -1.26 -1.45 105.19 106.71 1i3f n GLY 34 Ca -0.17 -1.76 0.02 0.00 0.00 0.00 0.00 46.02 44.11 1i3f n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1i3f h SER 35 N 0.00 0.22 -0.41 1.61 0.02 -1.98 -2.41 113.55 110.59 1i3f h SER 35 Ca 0.00 -0.05 0.00 0.00 -0.84 0.00 0.00 61.79 60.90 1i3f h SER 35 Cb 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 62.48 1i3f h SER 35 CO 0.00 0.38 0.00 0.59 -1.14 0.00 0.00 176.83 176.66 1i3f n ASN 36 N -4.27 2.29 -3.16 3.07 3.02 -1.26 -4.99 115.26 109.96 1i3f n ASN 36 Ca -0.01 -2.02 -0.21 0.00 -0.03 0.00 0.00 54.58 52.31 1i3f n ASN 36 Cb 0.27 -0.29 0.02 0.00 -0.61 0.00 0.00 39.78 39.17 1i3f n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1i3f n SER 37 N 0.71 -6.85 -4.86 6.41 7.64 -0.91 -4.84 113.62 110.92 1i3f n SER 37 Ca 0.14 0.18 -0.36 0.00 1.01 0.00 0.00 58.87 59.84 1i3f n SER 37 Cb 0.37 -3.75 -0.06 0.00 -1.01 0.00 0.00 64.21 59.75 1i3f n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1i3f s TYR 38 N -2.18 3.54 0.55 1.43 2.02 -0.53 -3.65 117.35 118.52 1i3f s TYR 38 Ca 0.29 0.46 -0.06 0.00 -0.37 0.00 0.00 57.07 57.39 1i3f s TYR 38 Cb -0.05 -1.90 -0.01 0.00 -0.40 0.00 0.00 41.96 39.59 1i3f s TYR 38 CO 0.82 0.69 0.86 -1.25 -1.57 0.00 0.00 175.55 175.10 1i3f s PRO 39 N -1.14 3.24 0.10 -1.71 0.04 -1.26 -0.26 135.00 134.01 1i3f s PRO 39 Ca 0.16 0.14 -0.01 0.00 0.04 0.00 0.00 61.00 61.34 1i3f s PRO 39 Cb -0.12 -2.30 -0.04 0.00 0.04 0.00 0.00 34.50 32.08 1i3f s PRO 39 CO 0.06 -0.48 0.02 -3.38 0.04 0.00 0.00 177.00 173.26 1i3f s HIS 40 N -2.90 0.76 0.21 0.56 -3.43 -1.15 -4.93 115.29 104.41 1i3f s HIS 40 Ca 0.51 -1.15 -0.32 0.00 -0.80 0.00 0.00 55.06 53.30 1i3f s HIS 40 Cb -0.10 -0.46 -0.13 0.00 -1.43 0.00 0.00 32.58 30.45 1i3f s HIS 40 CO 0.46 -0.44 1.51 1.17 -2.00 0.00 0.00 174.74 175.44 1i3f n LYS 41 N -0.03 2.16 -3.63 -0.38 3.00 -1.26 -1.19 118.16 116.82 1i3f n LYS 41 Ca -0.09 0.77 -0.40 0.00 -0.00 0.00 0.00 58.31 58.60 1i3f n LYS 41 Cb 0.63 -2.49 -0.10 0.00 0.00 0.00 0.00 35.03 33.06 1i3f n LYS 41 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.40 176.93 1i3f s TYR 42 N 0.41 3.34 -0.35 5.64 5.04 0.15 -4.73 117.35 126.85 1i3f s TYR 42 Ca 0.73 -1.56 0.26 0.00 -2.44 0.00 0.00 57.07 54.06 1i3f s TYR 42 Cb -0.65 -2.88 1.05 0.00 0.35 0.00 0.00 41.96 39.83 1i3f s TYR 42 CO 0.44 -0.84 1.79 -0.91 -1.34 0.00 0.00 175.55 174.69 1i3f h ASN 43 N 8.36 0.00 -5.56 4.32 4.21 -1.93 -3.37 115.58 121.61 1i3f h ASN 43 Ca -0.22 0.00 -0.29 0.00 1.21 0.00 0.00 56.30 57.00 1i3f h ASN 43 Cb 1.08 0.00 0.18 0.00 -1.12 0.00 0.00 38.32 38.46 1i3f h ASN 43 CO 0.73 0.00 -0.83 -3.20 -1.29 0.00 0.00 177.43 172.84 1i3f n ASN 44 N -2.49 -4.92 -0.11 5.81 5.15 -1.26 -4.91 115.26 112.54 1i3f n ASN 44 Ca 0.02 -0.69 -0.02 0.00 -0.60 0.00 0.00 54.58 53.29 1i3f n ASN 44 Cb 0.28 -5.10 0.23 0.00 -0.53 0.00 0.00 39.78 34.66 1i3f n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1i3f h TYR 45 N -1.40 0.79 -0.75 1.20 0.05 -2.01 -2.46 116.97 112.38 1i3f h TYR 45 Ca -0.61 -0.06 0.12 0.00 0.05 0.00 0.00 58.73 58.24 1i3f h TYR 45 Cb 1.32 -0.23 -0.05 0.00 1.01 0.00 0.00 36.73 38.78 1i3f h TYR 45 CO 0.35 0.65 0.50 0.93 -1.05 0.00 0.00 178.16 179.54 1i3f h GLU 46 N 0.75 0.51 -1.16 4.88 3.07 -1.95 -3.46 114.58 117.22 1i3f h GLU 46 Ca 0.17 -0.03 0.00 0.00 -0.50 0.00 0.00 59.36 59.00 1i3f h GLU 46 Cb 0.25 -0.12 0.00 0.00 -0.84 0.00 0.00 28.75 28.04 1i3f h GLU 46 CO -0.01 0.34 0.00 0.41 -1.40 0.00 0.00 179.01 178.35 1i3f n GLY 47 N -1.49 0.83 3.77 -3.84 0.00 -0.93 -5.03 105.19 98.51 1i3f n GLY 47 Ca 0.14 -0.58 -0.36 0.00 0.00 0.00 0.00 46.02 45.21 1i3f n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1i3f s PHE 48 N -2.91 2.82 -1.29 1.61 0.08 -1.26 -4.93 117.98 112.09 1i3f s PHE 48 Ca 0.00 1.55 -0.06 0.00 0.12 0.00 0.00 56.93 58.54 1i3f s PHE 48 Cb 0.00 -3.31 0.15 0.00 -0.57 0.00 0.00 43.02 39.29 1i3f s PHE 48 CO 0.00 -1.45 2.22 -0.40 -0.10 0.00 0.00 175.22 175.49 1i3f n ASP 49 N -0.83 7.37 -4.76 1.36 3.85 -1.26 -5.00 116.55 117.28 1i3f n ASP 49 Ca 0.09 -3.18 -0.40 0.00 -0.71 0.00 0.00 54.79 50.60 1i3f n ASP 49 Cb 0.50 -1.37 0.02 0.00 -1.35 0.00 0.00 41.12 38.92 1i3f n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.01 0.00 0.00 177.20 175.83 1i3f s PHE 50 N -1.07 2.40 -1.58 2.11 0.08 -1.26 -4.93 117.98 113.72 1i3f s PHE 50 Ca 0.50 1.28 0.25 0.00 0.12 0.00 0.00 56.93 59.08 1i3f s PHE 50 Cb 0.16 -3.91 0.58 0.00 -0.57 0.00 0.00 43.02 39.28 1i3f s PHE 50 CO -0.07 -2.99 1.45 -1.13 -0.10 0.00 0.00 175.22 172.38 1i3f n SER 51 N -0.39 1.01 -4.80 1.36 3.41 -1.26 -4.85 113.62 108.11 1i3f n SER 51 Ca 0.06 -0.82 -0.22 0.00 -0.26 0.00 0.00 58.87 57.63 1i3f n SER 51 Cb 0.42 0.24 -0.05 0.00 -0.26 0.00 0.00 64.21 64.56 1i3f n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1i3f s VAL 52 N -2.63 3.83 0.32 -3.33 -7.23 -1.26 -5.13 120.40 104.97 1i3f s VAL 52 Ca 0.20 -1.50 -0.02 0.00 -1.81 0.00 0.00 61.98 58.86 1i3f s VAL 52 Cb 0.19 -3.20 -0.04 0.00 0.56 0.00 0.00 36.38 33.88 1i3f s VAL 52 CO 0.58 -0.27 0.55 -0.94 -0.31 0.00 0.00 175.10 174.70 1i3f s SER 53 N -3.87 6.35 0.99 4.85 1.04 -1.26 -5.06 113.70 116.74 1i3f s SER 53 Ca 0.36 0.56 -0.12 0.00 0.48 0.00 0.00 55.95 57.22 1i3f s SER 53 Cb -0.06 -2.08 0.18 0.00 0.10 0.00 0.00 66.02 64.16 1i3f s SER 53 CO 0.24 -0.25 1.09 -0.94 0.98 0.00 0.00 173.24 174.36 1i3f s SER 54 N -3.66 2.68 0.53 7.02 1.04 -1.26 -4.70 113.70 115.35 1i3f s SER 54 Ca 0.41 1.33 -0.16 0.00 0.48 0.00 0.00 55.95 58.02 1i3f s SER 54 Cb -0.10 -2.01 -0.07 0.00 0.10 0.00 0.00 66.02 63.93 1i3f s SER 54 CO 0.34 -3.11 1.00 -2.16 0.98 0.00 0.00 173.24 170.28 1i3f s PRO 55 N -4.89 3.87 0.08 4.02 0.04 -1.26 -4.82 135.00 132.04 1i3f s PRO 55 Ca 0.65 0.97 0.04 0.00 0.04 0.00 0.00 61.00 62.70 1i3f s PRO 55 Cb -0.19 -2.12 -0.04 0.00 0.04 0.00 0.00 34.50 32.19 1i3f s PRO 55 CO 0.58 -0.34 0.02 0.71 0.04 0.00 0.00 177.00 178.01 1i3f s TYR 56 N -2.64 3.05 -0.02 0.56 2.02 -1.26 -3.28 117.35 115.77 1i3f s TYR 56 Ca 0.59 0.01 0.03 0.00 -0.37 0.00 0.00 57.07 57.32 1i3f s TYR 56 Cb -0.11 -1.56 0.00 0.00 -0.40 0.00 0.00 41.96 39.89 1i3f s TYR 56 CO 0.33 0.49 -0.10 0.71 -1.57 0.00 0.00 175.55 175.42 1i3f s TYR 57 N -1.32 0.99 -0.02 2.71 2.02 0.34 0.33 117.35 122.39 1i3f s TYR 57 Ca 0.26 -0.24 -0.01 0.00 -0.37 0.00 0.00 57.07 56.71 1i3f s TYR 57 Cb -0.12 -0.69 -0.04 0.00 -0.40 0.00 0.00 41.96 40.71 1i3f s TYR 57 CO 0.19 -0.09 0.09 -1.83 -1.57 0.00 0.00 175.55 172.34 1i3f s GLU 58 N 0.14 3.13 -0.09 -0.62 -1.05 -0.34 -1.44 118.70 118.43 1i3f s GLU 58 Ca -0.02 -0.44 -0.06 0.00 -0.15 0.00 0.00 54.97 54.29 1i3f s GLU 58 Cb -0.08 -2.90 0.03 0.00 -0.44 0.00 0.00 34.13 30.73 1i3f s GLU 58 CO 0.00 0.66 0.22 -0.46 0.95 0.00 0.00 175.26 176.63 1i3f s TRP 59 N -1.18 -0.25 0.19 4.83 -0.11 -0.65 -2.93 118.94 118.84 1i3f s TRP 59 Ca 0.22 0.62 -0.31 0.00 1.22 0.00 0.00 56.10 57.86 1i3f s TRP 59 Cb -0.12 0.06 -0.10 0.00 -1.50 0.00 0.00 33.47 31.80 1i3f s TRP 59 CO 0.13 -0.15 1.56 -2.14 -4.62 0.00 0.00 176.95 171.73 1i3f s PRO 60 N 0.53 4.21 -0.15 5.86 0.02 -1.26 0.12 135.00 144.33 1i3f s PRO 60 Ca -0.03 2.39 -0.01 0.00 0.02 0.00 0.00 61.00 63.36 1i3f s PRO 60 Cb -0.05 -3.13 -0.02 0.00 0.02 0.00 0.00 34.50 31.33 1i3f s PRO 60 CO -0.03 -0.59 -0.10 -1.50 -0.33 0.00 0.00 177.00 174.45 1i3f s ILE 61 N 0.87 3.30 -0.06 2.83 2.07 -1.15 -4.46 121.20 124.59 1i3f s ILE 61 Ca 0.68 -0.57 -0.03 0.00 -1.41 0.00 0.00 60.65 59.32 1i3f s ILE 61 Cb -0.44 -2.42 -0.04 0.00 0.13 0.00 0.00 42.46 39.69 1i3f s ILE 61 CO 0.35 0.51 0.11 -0.76 -1.91 0.00 0.00 174.94 173.24 1i3f s LEU 62 N 0.47 4.13 0.44 8.50 1.43 -1.26 -4.46 118.68 127.93 1i3f s LEU 62 Ca -0.07 0.30 0.15 0.00 -1.03 0.00 0.00 54.13 53.48 1i3f s LEU 62 Cb -0.15 -2.22 0.99 0.00 0.03 0.00 0.00 46.19 44.84 1i3f s LEU 62 CO 0.04 0.33 1.97 0.77 0.23 0.00 0.00 176.35 179.69 1i3f h SER 63 N 4.48 0.00 -0.16 2.29 4.64 -1.96 -2.56 113.55 120.27 1i3f h SER 63 Ca -0.51 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 60.75 1i3f h SER 63 Cb 1.20 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.27 1i3f h SER 63 CO 0.61 0.21 -0.05 0.77 -0.87 0.00 0.00 176.83 177.50 1i3f h SER 64 N 0.00 0.44 0.00 4.97 4.64 -1.99 -3.47 113.55 118.14 1i3f h SER 64 Ca -0.00 -0.09 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 1i3f h SER 64 Cb 0.38 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1i3f h SER 64 CO 0.03 0.55 0.00 0.61 -0.87 0.00 0.00 176.83 177.15 1i3f n GLY 65 N -0.82 2.01 3.80 -0.77 0.00 -0.96 -5.08 105.19 103.36 1i3f n GLY 65 Ca 0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.70 1i3f n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i3f s ASP 66 N -1.71 5.73 0.05 1.61 1.01 -1.26 -4.98 116.67 117.10 1i3f s ASP 66 Ca 0.00 1.85 -0.23 0.00 0.71 0.00 0.00 52.55 54.88 1i3f s ASP 66 Cb 0.00 -2.54 -0.06 0.00 1.01 0.00 0.00 42.92 41.33 1i3f s ASP 66 CO 0.00 -1.21 0.69 -0.69 0.21 0.00 0.00 175.17 174.17 1i3f s VAL 67 N -2.41 4.75 0.16 -1.27 1.01 -1.26 -4.25 120.40 117.13 1i3f s VAL 67 Ca 0.64 1.46 -0.32 0.00 0.00 0.00 0.00 61.98 63.76 1i3f s VAL 67 Cb -0.17 -4.03 -0.12 0.00 0.00 0.00 0.00 36.38 32.06 1i3f s VAL 67 CO 0.37 0.42 1.74 0.00 0.00 0.00 0.00 175.10 177.63 1i3f n TYR 68 N 2.51 2.60 -2.46 5.22 9.36 -1.26 -4.89 117.16 128.24 1i3f n TYR 68 Ca -0.05 0.01 0.02 0.00 3.32 0.00 0.00 57.90 61.20 1i3f n TYR 68 Cb 0.50 -2.67 0.01 0.00 -0.63 0.00 0.00 39.34 36.55 1i3f n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1i3f n SER 69 N 4.58 0.75 0.00 2.98 3.41 -1.26 -5.05 113.62 119.02 1i3f n SER 69 Ca 0.17 -2.00 0.00 0.00 -0.26 0.00 0.00 58.87 56.78 1i3f n SER 69 Cb 0.34 -0.22 0.00 0.00 -0.26 0.00 0.00 64.21 64.07 1i3f n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1i3f n GLY 70 N 0.34 2.70 5.02 5.00 0.00 -1.26 -4.83 105.19 112.15 1i3f n GLY 70 Ca 0.01 -2.07 0.00 0.00 0.00 0.00 0.00 46.02 43.96 1i3f n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i3f n GLY 71 N -0.66 -1.82 3.70 -0.02 0.00 -1.26 -4.83 105.19 100.30 1i3f n GLY 71 Ca 0.00 -1.56 -0.42 0.00 0.00 0.00 0.00 46.02 44.04 1i3f n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1i3f s SER 72 N -4.00 6.52 0.00 1.61 0.15 -1.26 -4.79 113.70 111.93 1i3f s SER 72 Ca 0.00 2.63 0.21 0.00 0.70 0.00 0.00 55.95 59.49 1i3f s SER 72 Cb 0.00 -2.57 0.96 0.00 -1.71 0.00 0.00 66.02 62.69 1i3f s SER 72 CO 0.00 -0.92 1.69 -0.81 1.20 0.00 0.00 173.24 174.40 1i3f n PRO 73 N 5.17 0.07 0.00 5.44 -0.04 -1.26 -5.04 135.00 139.34 1i3f n PRO 73 Ca 0.16 0.12 0.00 0.00 -0.04 0.00 0.00 63.50 63.74 1i3f n PRO 73 Cb 0.39 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.35 1i3f n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1i3f n GLY 74 N 0.67 -0.84 0.07 0.55 0.00 -1.26 -4.42 105.19 99.96 1i3f n GLY 74 Ca 0.06 -1.18 0.05 0.00 0.00 0.00 0.00 46.02 44.96 1i3f n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i3f n ALA 75 N 1.95 3.26 -2.90 4.61 0.00 -1.26 -5.01 120.51 121.15 1i3f n ALA 75 Ca 0.00 -0.35 -0.27 0.00 0.00 0.00 0.00 53.44 52.82 1i3f n ALA 75 Cb 0.00 -0.39 -0.04 0.00 0.00 0.00 0.00 19.45 19.02 1i3f n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1i3f s ASP 76 N -1.86 6.13 -0.04 0.00 1.01 -1.26 -0.76 116.67 119.89 1i3f s ASP 76 Ca 0.06 0.11 -0.14 0.00 0.71 0.00 0.00 52.55 53.29 1i3f s ASP 76 Cb 0.08 -1.80 0.03 0.00 1.01 0.00 0.00 42.92 42.24 1i3f s ASP 76 CO 0.40 0.08 0.31 -0.13 0.21 0.00 0.00 175.17 176.03 1i3f s ARG 77 N -3.08 0.59 -0.16 8.23 1.81 -0.24 -2.96 118.95 123.14 1i3f s ARG 77 Ca 0.34 -0.02 -0.05 0.00 -1.72 0.00 0.00 55.73 54.28 1i3f s ARG 77 Cb -0.11 0.26 -0.03 0.00 -0.45 0.00 0.00 34.95 34.62 1i3f s ARG 77 CO 0.27 -0.14 0.01 0.14 -0.68 0.00 0.00 175.30 174.90 1i3f s VAL 78 N -0.92 4.33 -0.20 3.52 -7.23 0.12 -1.30 120.40 118.72 1i3f s VAL 78 Ca -0.10 -0.20 -0.07 0.00 -1.81 0.00 0.00 61.98 59.80 1i3f s VAL 78 Cb -0.05 -2.91 -0.03 0.00 0.56 0.00 0.00 36.38 33.95 1i3f s VAL 78 CO 0.03 0.49 0.05 -0.69 -0.31 0.00 0.00 175.10 174.67 1i3f s VAL 79 N 0.21 4.45 0.04 1.32 1.01 -0.44 -1.64 120.40 125.36 1i3f s VAL 79 Ca 0.01 -0.14 0.01 0.00 0.00 0.00 0.00 61.98 61.85 1i3f s VAL 79 Cb -0.13 -3.02 -0.03 0.00 0.00 0.00 0.00 36.38 33.20 1i3f s VAL 79 CO 0.02 0.43 -0.05 0.72 0.00 0.00 0.00 175.10 176.21 1i3f s PHE 80 N 0.78 0.53 0.25 5.22 -0.12 -0.52 0.17 117.98 124.29 1i3f s PHE 80 Ca 0.02 -0.68 0.02 0.00 -0.05 0.00 0.00 56.93 56.24 1i3f s PHE 80 Cb -0.14 -0.34 0.05 0.00 -0.63 0.00 0.00 43.02 41.96 1i3f s PHE 80 CO 0.02 -0.19 0.35 0.27 -0.05 0.00 0.00 175.22 175.62 1i3f n ASN 81 N 1.03 0.67 0.26 1.98 0.23 -0.52 -0.51 115.26 118.40 1i3f n ASN 81 Ca -0.20 -1.52 0.10 0.00 -0.53 0.00 0.00 54.58 52.43 1i3f n ASN 81 Cb 0.57 -0.21 0.71 0.00 -2.08 0.00 0.00 39.78 38.77 1i3f n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1i3f h GLU 82 N 0.00 0.00 -0.01 -3.83 4.57 -1.83 -1.94 114.58 111.54 1i3f h GLU 82 Ca -0.12 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.06 1i3f h GLU 82 Cb 0.48 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.07 1i3f h GLU 82 CO 0.14 0.00 -0.01 0.09 -1.18 0.00 0.00 179.01 178.05 1i3f n ASN 83 N -4.37 0.93 -1.55 1.04 3.02 -1.26 -4.91 115.26 108.15 1i3f n ASN 83 Ca -0.03 -1.27 -0.07 0.00 -0.03 0.00 0.00 54.58 53.18 1i3f n ASN 83 Cb 0.11 -0.00 0.03 0.00 -0.61 0.00 0.00 39.78 39.30 1i3f n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1i3f n ASN 84 N -0.30 -3.09 -4.70 6.41 4.05 -0.73 -5.05 115.26 111.85 1i3f n ASN 84 Ca 0.20 -0.18 -0.34 0.00 0.45 0.00 0.00 54.58 54.72 1i3f n ASN 84 Cb 0.27 -1.95 -0.09 0.00 1.23 0.00 0.00 39.78 39.24 1i3f n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1i3f s GLN 85 N -5.20 2.93 -0.10 1.20 -0.21 -1.26 -4.93 119.66 112.10 1i3f s GLN 85 Ca 0.15 -0.49 -0.26 0.00 0.02 0.00 0.00 55.36 54.77 1i3f s GLN 85 Cb -0.06 -2.76 -0.02 0.00 1.00 0.00 0.00 33.01 31.16 1i3f s GLN 85 CO 0.23 0.67 0.83 -1.17 -2.12 0.00 0.00 175.29 173.73 1i3f s LEU 86 N -1.29 4.27 -0.05 2.90 2.96 -1.26 -1.44 118.68 124.77 1i3f s LEU 86 Ca 0.17 1.30 0.14 0.00 -0.22 0.00 0.00 54.13 55.52 1i3f s LEU 86 Cb -0.12 -3.27 -0.22 0.00 0.50 0.00 0.00 46.19 43.09 1i3f s LEU 86 CO 0.07 -0.28 0.59 0.00 -1.32 0.00 0.00 176.35 175.42 1i3f n ALA 87 N 4.46 1.58 0.00 5.97 0.00 0.13 -4.84 120.51 127.81 1i3f n ALA 87 Ca 0.03 -0.82 0.00 0.00 0.00 0.00 0.00 53.44 52.65 1i3f n ALA 87 Cb 0.50 -0.76 0.00 0.00 0.00 0.00 0.00 19.45 19.19 1i3f n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1i3f n GLY 88 N 1.56 3.00 3.66 0.00 0.00 -1.16 -4.74 105.19 107.51 1i3f n GLY 88 Ca -0.18 -1.46 -0.35 0.00 0.00 0.00 0.00 46.02 44.03 1i3f n GLY 88 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1i3f s SER 89 N 0.00 5.69 0.29 1.61 0.15 -1.26 -1.33 113.70 118.85 1i3f s SER 89 Ca 0.00 0.13 0.03 0.00 0.70 0.00 0.00 55.95 56.81 1i3f s SER 89 Cb 0.00 -1.94 -0.06 0.00 -1.71 0.00 0.00 66.02 62.31 1i3f s SER 89 CO 0.00 0.21 0.07 0.27 1.20 0.00 0.00 173.24 174.99 1i3f s ILE 90 N 0.14 0.92 0.02 6.45 -4.36 -0.42 -1.30 121.20 122.63 1i3f s ILE 90 Ca 0.05 -2.00 -0.23 0.00 -0.26 0.00 0.00 60.65 58.21 1i3f s ILE 90 Cb -0.12 -2.69 0.05 0.00 1.25 0.00 0.00 42.46 40.95 1i3f s ILE 90 CO 0.00 -0.03 0.51 0.28 0.24 0.00 0.00 174.94 175.95 1i3f s THR 91 N -3.49 0.03 -0.23 8.37 -1.32 -0.21 -1.08 115.64 117.70 1i3f s THR 91 Ca 0.36 -0.24 0.20 0.00 -1.21 0.00 0.00 61.69 60.80 1i3f s THR 91 Cb 0.08 -0.92 0.20 0.00 -1.51 0.00 0.00 72.50 70.35 1i3f s THR 91 CO 0.14 -0.13 1.57 0.45 -2.21 0.00 0.00 174.62 174.44 1i3f h HIS 92 N 3.02 0.00 -2.39 9.09 3.86 -1.13 -1.92 115.15 125.68 1i3f h HIS 92 Ca -0.30 0.00 -0.55 0.00 -1.16 0.00 0.00 60.37 58.36 1i3f h HIS 92 Cb 1.19 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.66 1i3f h HIS 92 CO 0.39 0.25 1.26 0.99 0.86 0.00 0.00 177.93 181.69 1i3f s THR 93 N -3.16 3.23 0.00 2.45 2.01 -1.26 -1.81 115.64 117.09 1i3f s THR 93 Ca 0.05 0.26 0.00 0.00 0.31 0.00 0.00 61.69 62.31 1i3f s THR 93 Cb 0.07 -3.21 0.00 0.00 0.01 0.00 0.00 72.50 69.37 1i3f s THR 93 CO 0.70 -0.07 0.00 0.61 -0.69 0.00 0.00 174.62 175.17 1i3f n GLY 94 N 4.81 0.72 3.31 4.40 0.00 -1.26 -4.69 105.19 112.47 1i3f n GLY 94 Ca 0.22 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.93 1i3f n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i3f s ALA 95 N -2.35 2.17 0.66 4.61 0.00 -0.75 -4.99 121.76 121.11 1i3f s ALA 95 Ca 0.00 -1.11 -0.16 0.00 0.00 0.00 0.00 51.96 50.70 1i3f s ALA 95 Cb 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 23.12 22.54 1i3f s ALA 95 CO 0.00 0.51 1.15 -1.54 0.00 0.00 0.00 175.76 175.88 1i3f s SER 96 N -0.53 4.91 0.70 0.00 1.04 -1.26 -4.70 113.70 113.86 1i3f s SER 96 Ca 0.08 2.16 0.00 0.00 0.48 0.00 0.00 55.95 58.67 1i3f s SER 96 Cb -0.11 -2.57 0.00 0.00 0.10 0.00 0.00 66.02 63.44 1i3f s SER 96 CO -0.00 -1.77 0.00 0.61 0.98 0.00 0.00 173.24 173.06 1i3f n GLY 97 N -0.08 2.44 1.89 7.32 0.00 -1.26 -1.90 105.19 113.60 1i3f n GLY 97 Ca 0.12 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1i3f n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1i3f n ASN 98 N 0.41 5.14 -4.32 1.61 2.85 -1.26 -4.98 115.26 114.71 1i3f n ASN 98 Ca 0.00 -3.11 -0.30 0.00 -0.11 0.00 0.00 54.58 51.07 1i3f n ASN 98 Cb 0.00 -0.71 0.17 0.00 1.24 0.00 0.00 39.78 40.48 1i3f n ASN 98 CO 0.00 0.00 0.00 0.20 -2.11 0.00 0.00 177.26 175.35 1i3f s ASN 99 N -1.01 2.95 0.25 1.20 0.01 -0.80 -5.00 114.94 112.54 1i3f s ASN 99 Ca 0.54 0.57 0.05 0.00 -0.71 0.00 0.00 52.86 53.31 1i3f s ASN 99 Cb 0.43 -0.83 -0.05 0.00 0.41 0.00 0.00 41.25 41.20 1i3f s ASN 99 CO 0.14 -2.86 -0.03 -0.36 -1.51 0.00 0.00 177.10 172.48 1i3f s PHE 100 N -3.53 1.71 0.02 2.20 0.08 -1.26 -4.29 117.98 112.90 1i3f s PHE 100 Ca 0.69 -0.83 -0.09 0.00 0.12 0.00 0.00 56.93 56.83 1i3f s PHE 100 Cb -0.08 -0.99 0.00 0.00 -0.57 0.00 0.00 43.02 41.38 1i3f s PHE 100 CO 0.53 0.09 0.17 0.14 -0.10 0.00 0.00 175.22 176.05 1i3f s VAL 101 N -3.25 0.09 0.53 -0.44 -7.23 -0.72 -4.94 120.40 104.45 1i3f s VAL 101 Ca 0.29 -0.77 -0.17 0.00 -1.81 0.00 0.00 61.98 59.51 1i3f s VAL 101 Cb 0.05 -0.64 -0.06 0.00 0.56 0.00 0.00 36.38 36.28 1i3f s VAL 101 CO 0.10 -0.42 1.03 -1.61 -0.31 0.00 0.00 175.10 173.88 1i3f s GLU 102 N -1.85 3.67 -0.01 4.82 2.02 -1.26 -1.05 118.70 125.04 1i3f s GLU 102 Ca -0.11 1.17 -0.27 0.00 0.02 0.00 0.00 54.97 55.78 1i3f s GLU 102 Cb -0.05 -2.08 -0.04 0.00 0.10 0.00 0.00 34.13 32.06 1i3f s GLU 102 CO -0.00 -0.52 0.87 0.00 0.02 0.00 0.00 175.26 175.62