#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rn1 h ASP 3 N 5.66 0.59 -3.77 0.00 3.32 -1.57 -3.41 116.42 117.24 1rn1 h ASP 3 Ca -0.41 -0.15 -0.36 0.00 0.02 0.00 0.00 57.03 56.12 1rn1 h ASP 3 Cb 1.17 -0.16 -0.30 0.00 0.22 0.00 0.00 39.33 40.25 1rn1 h ASP 3 CO 0.51 0.72 -0.76 -0.31 -1.72 0.00 0.00 179.24 177.68 1rn1 s TYR 4 N -4.82 0.59 -0.18 4.55 1.51 -0.32 -4.94 117.35 113.74 1rn1 s TYR 4 Ca -0.08 -0.12 -0.00 0.00 -1.01 0.00 0.00 57.07 55.85 1rn1 s TYR 4 Cb 0.15 -0.45 0.01 0.00 -0.11 0.00 0.00 41.96 41.55 1rn1 s TYR 4 CO 0.79 -0.07 -0.15 0.99 -1.11 0.00 0.00 175.55 176.00 1rn1 s THR 5 N 0.25 2.57 -0.46 -0.71 2.01 -1.26 -0.69 115.64 117.34 1rn1 s THR 5 Ca -0.03 -0.78 0.02 0.00 0.31 0.00 0.00 61.69 61.21 1rn1 s THR 5 Cb -0.07 -2.10 0.12 0.00 0.01 0.00 0.00 72.50 70.46 1rn1 s THR 5 CO -0.00 0.51 0.21 0.00 -0.69 0.00 0.00 174.62 174.65 1rn1 n GLY 7 N 3.80 3.16 1.06 0.00 0.00 -1.26 -0.92 105.19 111.03 1rn1 n GLY 7 Ca 0.04 -0.10 0.09 0.00 0.00 0.00 0.00 46.02 46.05 1rn1 n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1rn1 n SER 8 N 9.29 3.62 -4.83 1.61 3.41 -1.26 -4.95 113.62 120.50 1rn1 n SER 8 Ca 0.00 -2.09 -0.38 0.00 -0.26 0.00 0.00 58.87 56.14 1rn1 n SER 8 Cb 0.00 -0.39 -0.06 0.00 -0.26 0.00 0.00 64.21 63.50 1rn1 n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1rn1 s ASN 9 N -1.03 6.83 -0.19 4.04 0.01 -0.09 -5.07 114.94 119.44 1rn1 s ASN 9 Ca 0.38 0.99 -0.00 0.00 -0.71 0.00 0.00 52.86 53.52 1rn1 s ASN 9 Cb 0.21 -2.26 0.01 0.00 0.41 0.00 0.00 41.25 39.62 1rn1 s ASN 9 CO 0.24 0.31 -0.16 0.00 -1.51 0.00 0.00 177.10 175.98 1rn1 s TYR 11 N 1.33 2.41 0.38 0.00 2.02 0.13 -4.99 117.35 118.62 1rn1 s TYR 11 Ca 0.05 -0.37 -0.01 0.00 -0.37 0.00 0.00 57.07 56.37 1rn1 s TYR 11 Cb -0.13 -1.49 -0.03 0.00 -0.40 0.00 0.00 41.96 39.90 1rn1 s TYR 11 CO -0.11 0.06 0.60 -1.54 -1.57 0.00 0.00 175.55 173.00 1rn1 s SER 12 N -0.84 6.29 0.64 2.29 1.04 -1.26 -1.17 113.70 120.69 1rn1 s SER 12 Ca 0.11 0.57 0.40 0.00 0.48 0.00 0.00 55.95 57.51 1rn1 s SER 12 Cb -0.10 -2.09 2.20 0.00 0.10 0.00 0.00 66.02 66.13 1rn1 s SER 12 CO 0.00 -0.36 2.32 0.77 0.98 0.00 0.00 173.24 176.96 1rn1 h SER 13 N 0.67 0.00 0.32 7.02 4.64 -1.98 -1.81 113.55 122.42 1rn1 h SER 13 Ca -0.49 0.00 -0.29 0.00 -0.47 0.00 0.00 61.79 60.54 1rn1 h SER 13 Cb 1.21 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.32 1rn1 h SER 13 CO 0.62 0.00 -1.23 0.77 -0.87 0.00 0.00 176.83 176.12 1rn1 h SER 14 N 0.00 0.69 -0.73 4.97 4.64 -1.98 0.16 113.55 121.29 1rn1 h SER 14 Ca -0.00 -0.67 0.02 0.00 -0.47 0.00 0.00 61.79 60.67 1rn1 h SER 14 Cb 0.03 -0.22 -0.04 0.00 -0.31 0.00 0.00 62.40 61.86 1rn1 h SER 14 CO 0.00 1.49 0.47 0.44 -0.87 0.00 0.00 176.83 178.37 1rn1 h ASP 15 N 0.19 0.80 0.09 4.97 3.32 -1.82 -0.71 116.42 123.27 1rn1 h ASP 15 Ca -0.17 -0.01 -0.00 0.00 0.02 0.00 0.00 57.03 56.87 1rn1 h ASP 15 Cb 1.92 -0.19 0.00 0.00 0.22 0.00 0.00 39.33 41.28 1rn1 h ASP 15 CO 0.22 0.57 -0.04 0.58 -1.72 0.00 0.00 179.24 178.85 1rn1 h VAL 16 N 0.95 1.07 -0.98 -1.35 2.07 -1.15 -1.70 116.25 115.15 1rn1 h VAL 16 Ca 0.28 -0.58 0.05 0.00 0.82 0.00 0.00 66.70 67.27 1rn1 h VAL 16 Cb -0.05 1.44 -0.06 0.00 -1.52 0.00 0.00 31.29 31.10 1rn1 h VAL 16 CO -0.08 0.14 0.64 0.28 0.02 0.00 0.00 177.57 178.57 1rn1 h SER 17 N -0.39 1.03 -0.59 0.57 0.02 -0.55 -0.21 113.55 113.43 1rn1 h SER 17 Ca -0.01 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.86 1rn1 h SER 17 Cb 0.33 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.63 1rn1 h SER 17 CO 0.02 0.68 0.05 0.74 -1.14 0.00 0.00 176.83 177.18 1rn1 h THR 18 N 1.18 1.26 -0.34 -2.27 2.02 -1.08 -1.16 112.91 112.52 1rn1 h THR 18 Ca 0.41 -1.06 -0.05 0.00 0.77 0.00 0.00 66.41 66.48 1rn1 h THR 18 Cb 0.11 0.79 -0.01 0.00 -1.74 0.00 0.00 68.15 67.30 1rn1 h THR 18 CO -0.15 0.39 0.02 0.00 0.37 0.00 0.00 175.52 176.15 1rn1 h ALA 19 N 0.99 0.46 -0.84 6.16 0.00 -0.90 -2.76 119.26 122.38 1rn1 h ALA 19 Ca 0.17 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 1rn1 h ALA 19 Cb 0.48 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.10 1rn1 h ALA 19 CO 0.02 0.20 0.41 0.37 0.00 0.00 0.00 179.25 180.25 1rn1 h GLN 20 N 0.41 1.20 -0.47 0.00 4.15 -0.94 -2.34 115.11 117.12 1rn1 h GLN 20 Ca 0.10 -0.17 0.02 0.00 0.77 0.00 0.00 58.65 59.38 1rn1 h GLN 20 Cb 0.42 -0.22 -0.03 0.00 0.21 0.00 0.00 27.48 27.86 1rn1 h GLN 20 CO 0.01 0.91 0.27 0.00 -1.93 0.00 0.00 178.83 178.09 1rn1 h ALA 21 N 1.26 0.59 -0.49 3.38 0.00 -1.12 0.58 119.26 123.46 1rn1 h ALA 21 Ca 0.29 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.12 1rn1 h ALA 21 Cb 0.10 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1rn1 h ALA 21 CO -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 179.25 179.18 1rn1 h ALA 22 N 1.21 0.66 -0.28 0.00 0.00 -1.19 -2.23 119.26 117.43 1rn1 h ALA 22 Ca 0.19 -0.27 -0.19 0.00 0.00 0.00 0.00 54.91 54.64 1rn1 h ALA 22 Cb 0.03 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1rn1 h ALA 22 CO -0.09 0.46 -0.56 0.78 0.00 0.00 0.00 179.25 179.83 1rn1 h GLY 23 N 0.72 0.95 1.26 0.00 0.00 -1.21 -2.97 103.07 101.82 1rn1 h GLY 23 Ca 0.14 -1.13 -0.09 0.00 0.00 0.00 0.00 47.33 46.25 1rn1 h GLY 23 CO 0.02 1.01 -0.04 -1.82 0.00 0.00 0.00 176.54 175.71 1rn1 h TYR 24 N 0.66 0.96 -0.42 5.60 3.20 -0.89 -0.75 116.97 125.34 1rn1 h TYR 24 Ca 0.01 -0.16 0.02 0.00 3.14 0.00 0.00 58.73 61.74 1rn1 h TYR 24 Cb 1.17 -0.25 -0.03 0.00 1.54 0.00 0.00 36.73 39.16 1rn1 h TYR 24 CO 0.07 0.89 0.25 0.37 -1.64 0.00 0.00 178.16 178.11 1rn1 h GLN 25 N 0.81 0.49 -0.66 1.82 5.75 -1.32 0.21 115.11 122.21 1rn1 h GLN 25 Ca 0.14 -0.03 -0.06 0.00 -0.15 0.00 0.00 58.65 58.56 1rn1 h GLN 25 Cb 0.55 -0.11 -0.03 0.00 1.07 0.00 0.00 27.48 28.96 1rn1 h GLN 25 CO 0.03 0.32 0.19 -0.07 -2.65 0.00 0.00 178.83 176.66 1rn1 h LEU 26 N 0.51 0.97 -0.05 -2.39 4.07 -1.36 0.21 115.31 117.26 1rn1 h LEU 26 Ca 0.17 -0.21 -0.00 0.00 0.08 0.00 0.00 57.88 57.91 1rn1 h LEU 26 Cb 0.01 -0.25 -0.00 0.00 1.08 0.00 0.00 40.66 41.49 1rn1 h LEU 26 CO -0.08 0.93 0.02 -0.74 -1.08 0.00 0.00 178.44 177.49 1rn1 h HIS 27 N 0.96 0.08 -0.99 1.13 2.76 -0.48 0.15 115.15 118.76 1rn1 h HIS 27 Ca 0.21 -0.00 0.06 0.00 -2.20 0.00 0.00 60.37 58.43 1rn1 h HIS 27 Cb 0.31 -0.02 -0.06 0.00 1.55 0.00 0.00 27.41 29.19 1rn1 h HIS 27 CO 0.02 0.18 0.64 1.49 -1.30 0.00 0.00 177.93 178.96 1rn1 h GLU 28 N -0.05 1.14 -0.01 5.26 4.81 -0.34 -1.81 114.58 123.58 1rn1 h GLU 28 Ca 0.02 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1rn1 h GLU 28 Cb 0.14 -0.26 0.00 0.00 0.63 0.00 0.00 28.75 29.26 1rn1 h GLU 28 CO -0.00 0.75 0.00 -0.25 -0.73 0.00 0.00 179.01 178.78 1rn1 n ASP 29 N -4.48 0.23 -2.66 1.04 8.00 0.72 -4.91 116.55 114.49 1rn1 n ASP 29 Ca 0.15 -1.14 -0.19 0.00 0.71 0.00 0.00 54.79 54.31 1rn1 n ASP 29 Cb 0.16 -0.00 0.04 0.00 -0.02 0.00 0.00 41.12 41.30 1rn1 n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1rn1 n GLY 30 N 0.99 -0.34 3.51 0.44 0.00 -0.12 -5.02 105.19 104.65 1rn1 n GLY 30 Ca 0.22 0.01 -0.27 0.00 0.00 0.00 0.00 46.02 45.98 1rn1 n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1rn1 s GLU 31 N -5.60 1.82 0.23 1.61 2.02 0.32 -5.03 118.70 114.09 1rn1 s GLU 31 Ca 0.29 -1.36 0.04 0.00 0.02 0.00 0.00 54.97 53.96 1rn1 s GLU 31 Cb -0.13 -2.03 -0.05 0.00 0.10 0.00 0.00 34.13 32.02 1rn1 s GLU 31 CO 0.36 0.43 -0.02 0.95 0.02 0.00 0.00 175.26 176.99 1rn1 s THR 32 N -1.64 1.16 0.00 3.63 -4.23 -1.26 -4.33 115.64 108.97 1rn1 s THR 32 Ca 0.23 -2.05 -0.08 0.00 -1.18 0.00 0.00 61.69 58.60 1rn1 s THR 32 Cb -0.09 -2.32 0.00 0.00 1.34 0.00 0.00 72.50 71.43 1rn1 s THR 32 CO 0.13 -0.35 0.16 -0.69 -0.54 0.00 0.00 174.62 173.32 1rn1 s VAL 33 N -3.34 0.08 0.00 2.29 1.01 -0.37 -4.90 120.40 115.18 1rn1 s VAL 33 Ca 0.28 -0.70 0.00 0.00 0.00 0.00 0.00 61.98 61.56 1rn1 s VAL 33 Cb 0.05 -0.50 0.00 0.00 0.00 0.00 0.00 36.38 35.93 1rn1 s VAL 33 CO 0.09 -0.38 0.00 0.61 0.00 0.00 0.00 175.10 175.41 1rn1 n GLY 34 N 1.34 0.57 0.26 4.51 0.00 -1.26 -0.94 105.19 109.67 1rn1 n GLY 34 Ca -0.22 -1.73 0.12 0.00 0.00 0.00 0.00 46.02 44.19 1rn1 n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1rn1 h SER 35 N 0.00 0.00 -0.58 1.61 4.64 -1.98 -0.84 113.55 116.39 1rn1 h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1rn1 h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1rn1 h SER 35 CO 0.00 0.13 0.00 0.59 -0.87 0.00 0.00 176.83 176.68 1rn1 n ASN 36 N -3.66 3.12 -3.39 4.97 4.13 -1.26 -4.99 115.26 114.18 1rn1 n ASN 36 Ca -0.02 -2.00 -0.13 0.00 1.68 0.00 0.00 54.58 54.12 1rn1 n ASN 36 Cb 0.25 -0.39 0.01 0.00 -1.54 0.00 0.00 39.78 38.10 1rn1 n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 1rn1 n SER 37 N 1.21 -6.48 -4.89 6.41 7.64 -0.32 -4.87 113.62 112.31 1rn1 n SER 37 Ca 0.20 -0.51 -0.30 0.00 1.01 0.00 0.00 58.87 59.26 1rn1 n SER 37 Cb 0.49 -3.86 -0.04 0.00 -1.01 0.00 0.00 64.21 59.79 1rn1 n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1rn1 s TYR 38 N -3.07 3.45 0.30 1.43 2.02 -0.12 -3.59 117.35 117.77 1rn1 s TYR 38 Ca 0.07 0.77 -0.28 0.00 -0.37 0.00 0.00 57.07 57.26 1rn1 s TYR 38 Cb -0.02 -2.19 -0.09 0.00 -0.40 0.00 0.00 41.96 39.25 1rn1 s TYR 38 CO 0.81 0.22 1.05 -1.25 -1.57 0.00 0.00 175.55 174.81 1rn1 s PRO 39 N -3.17 4.60 0.20 -1.71 0.04 -1.26 -1.23 135.00 132.46 1rn1 s PRO 39 Ca 0.46 1.66 0.07 0.00 0.04 0.00 0.00 61.00 63.23 1rn1 s PRO 39 Cb -0.11 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 31.31 1rn1 s PRO 39 CO 0.26 0.22 -0.13 -3.38 0.04 0.00 0.00 177.00 174.00 1rn1 s HIS 40 N -1.28 1.63 0.34 0.56 -3.43 -1.06 -4.91 115.29 107.14 1rn1 s HIS 40 Ca 0.46 -0.62 -0.28 0.00 -0.80 0.00 0.00 55.06 53.82 1rn1 s HIS 40 Cb -0.28 -0.78 -0.12 0.00 -1.43 0.00 0.00 32.58 29.96 1rn1 s HIS 40 CO 0.36 0.29 1.37 1.17 -2.00 0.00 0.00 174.74 175.93 1rn1 n LYS 41 N -0.36 2.28 -3.80 -0.38 4.81 -1.26 -1.21 118.16 118.24 1rn1 n LYS 41 Ca -0.08 0.80 -0.36 0.00 -0.87 0.00 0.00 58.31 57.80 1rn1 n LYS 41 Cb 0.61 -2.44 -0.13 0.00 0.02 0.00 0.00 35.03 33.09 1rn1 n LYS 41 CO 0.00 0.00 0.00 -0.47 1.17 0.00 0.00 177.40 178.10 1rn1 s TYR 42 N -0.93 3.09 -0.70 5.64 5.04 -0.52 -4.74 117.35 124.24 1rn1 s TYR 42 Ca 0.57 -0.89 0.26 0.00 -2.44 0.00 0.00 57.07 54.57 1rn1 s TYR 42 Cb -0.55 -2.21 0.73 0.00 0.35 0.00 0.00 41.96 40.28 1rn1 s TYR 42 CO 0.61 -0.53 1.72 -0.91 -1.34 0.00 0.00 175.55 175.09 1rn1 h ASN 43 N 8.20 0.00 -5.45 4.32 2.35 -1.94 -3.39 115.58 119.67 1rn1 h ASN 43 Ca -0.35 -0.02 -0.31 0.00 -0.55 0.00 0.00 56.30 55.07 1rn1 h ASN 43 Cb 1.14 0.00 0.16 0.00 0.05 0.00 0.00 38.32 39.67 1rn1 h ASN 43 CO 0.60 0.01 -0.72 -3.20 -1.65 0.00 0.00 177.43 172.46 1rn1 n ASN 44 N -2.33 -2.24 0.18 5.81 5.15 -1.26 -4.86 115.26 115.71 1rn1 n ASN 44 Ca 0.05 -0.58 0.02 0.00 -0.60 0.00 0.00 54.58 53.47 1rn1 n ASN 44 Cb 0.44 -4.86 0.35 0.00 -0.53 0.00 0.00 39.78 35.18 1rn1 n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1rn1 h TYR 45 N -1.83 0.00 0.00 1.20 0.05 -2.00 -2.23 116.97 112.16 1rn1 h TYR 45 Ca -0.56 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.22 1rn1 h TYR 45 Cb 1.32 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 39.06 1rn1 h TYR 45 CO 0.42 0.38 -0.04 0.93 -1.05 0.00 0.00 178.16 178.80 1rn1 h GLU 46 N 0.00 0.00 -1.19 4.88 3.07 -1.93 -3.46 114.58 115.95 1rn1 h GLU 46 Ca -0.00 0.00 -0.09 0.00 -0.50 0.00 0.00 59.36 58.77 1rn1 h GLU 46 Cb 0.67 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.59 1rn1 h GLU 46 CO 0.05 0.04 -0.13 0.41 -1.40 0.00 0.00 179.01 177.98 1rn1 n GLY 47 N -0.83 0.36 3.77 -3.84 0.00 -0.84 -4.97 105.19 98.84 1rn1 n GLY 47 Ca -0.02 -0.61 -0.41 0.00 0.00 0.00 0.00 46.02 44.98 1rn1 n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1rn1 s PHE 48 N -2.55 2.87 -1.50 1.61 0.08 -1.26 -4.84 117.98 112.39 1rn1 s PHE 48 Ca 0.05 1.25 -0.11 0.00 0.12 0.00 0.00 56.93 58.24 1rn1 s PHE 48 Cb -0.02 -3.83 0.01 0.00 -0.57 0.00 0.00 43.02 38.60 1rn1 s PHE 48 CO 0.06 -2.43 2.53 -3.47 -0.10 0.00 0.00 175.22 171.81 1rn1 n ASP 49 N 0.96 6.54 -4.76 1.36 2.03 -1.26 -4.95 116.55 116.46 1rn1 n ASP 49 Ca 0.02 -2.78 -0.40 0.00 0.52 0.00 0.00 54.79 52.15 1rn1 n ASP 49 Cb 0.40 -1.57 -0.03 0.00 -0.72 0.00 0.00 41.12 39.20 1rn1 n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1rn1 s PHE 50 N 2.02 3.34 -1.34 -0.67 0.08 -1.26 -4.94 117.98 115.21 1rn1 s PHE 50 Ca 0.57 1.61 0.25 0.00 0.12 0.00 0.00 56.93 59.48 1rn1 s PHE 50 Cb 0.16 -3.37 0.55 0.00 -0.57 0.00 0.00 43.02 39.78 1rn1 s PHE 50 CO -0.07 -0.97 1.44 -1.13 -0.10 0.00 0.00 175.22 174.39 1rn1 n SER 51 N 0.77 0.79 -4.75 1.36 3.41 -1.26 -4.84 113.62 109.10 1rn1 n SER 51 Ca 0.01 -0.59 -0.25 0.00 -0.26 0.00 0.00 58.87 57.78 1rn1 n SER 51 Cb 0.45 0.25 -0.06 0.00 -0.26 0.00 0.00 64.21 64.59 1rn1 n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1rn1 s VAL 52 N -2.78 4.15 0.34 -3.33 -7.23 -1.26 -5.10 120.40 105.20 1rn1 s VAL 52 Ca 0.16 -1.36 -0.26 0.00 -1.81 0.00 0.00 61.98 58.72 1rn1 s VAL 52 Cb 0.18 -3.16 -0.10 0.00 0.56 0.00 0.00 36.38 33.87 1rn1 s VAL 52 CO 0.63 -0.21 0.98 -0.94 -0.31 0.00 0.00 175.10 175.26 1rn1 s SER 53 N -3.33 7.16 0.72 4.85 1.04 -1.26 -5.02 113.70 117.86 1rn1 s SER 53 Ca 0.31 1.92 -0.11 0.00 0.48 0.00 0.00 55.95 58.55 1rn1 s SER 53 Cb -0.09 -2.58 0.02 0.00 0.10 0.00 0.00 66.02 63.47 1rn1 s SER 53 CO 0.22 -0.20 1.07 -0.94 0.98 0.00 0.00 173.24 174.37 1rn1 s SER 54 N -1.56 5.16 0.65 7.02 1.04 -1.26 -4.71 113.70 120.03 1rn1 s SER 54 Ca 0.52 1.53 -0.17 0.00 0.48 0.00 0.00 55.95 58.32 1rn1 s SER 54 Cb -0.20 -2.37 -0.01 0.00 0.10 0.00 0.00 66.02 63.54 1rn1 s SER 54 CO 0.26 -1.58 1.17 -2.84 0.98 0.00 0.00 173.24 171.23 1rn1 s PRO 55 N -5.08 2.73 0.08 4.02 0.02 -1.26 -4.97 135.00 130.55 1rn1 s PRO 55 Ca 0.59 1.64 0.08 0.00 0.02 0.00 0.00 61.00 63.33 1rn1 s PRO 55 Cb -0.14 -1.92 -0.04 0.00 0.02 0.00 0.00 34.50 32.42 1rn1 s PRO 55 CO 0.55 -1.35 -0.19 0.71 -0.33 0.00 0.00 177.00 176.39 1rn1 s TYR 56 N -1.96 2.51 0.05 6.54 2.02 -1.26 -3.99 117.35 121.25 1rn1 s TYR 56 Ca 0.73 -0.28 0.05 0.00 -0.37 0.00 0.00 57.07 57.20 1rn1 s TYR 56 Cb -0.26 -1.39 -0.02 0.00 -0.40 0.00 0.00 41.96 39.89 1rn1 s TYR 56 CO 0.38 0.31 -0.15 0.71 -1.57 0.00 0.00 175.55 175.24 1rn1 s TYR 57 N -1.03 1.27 0.07 2.71 2.02 0.24 -1.43 117.35 121.19 1rn1 s TYR 57 Ca 0.16 -0.37 0.08 0.00 -0.37 0.00 0.00 57.07 56.57 1rn1 s TYR 57 Cb -0.10 -0.75 -0.03 0.00 -0.40 0.00 0.00 41.96 40.67 1rn1 s TYR 57 CO 0.07 0.05 -0.21 -1.83 -1.57 0.00 0.00 175.55 172.06 1rn1 s GLU 58 N -1.26 1.87 -0.12 -0.62 -1.05 -0.35 -0.59 118.70 116.58 1rn1 s GLU 58 Ca 0.01 -1.09 -0.08 0.00 -0.15 0.00 0.00 54.97 53.66 1rn1 s GLU 58 Cb -0.08 -2.09 0.04 0.00 -0.44 0.00 0.00 34.13 31.56 1rn1 s GLU 58 CO 0.02 0.51 0.31 -0.46 0.95 0.00 0.00 175.26 176.58 1rn1 s TRP 59 N -0.95 -0.40 0.39 4.83 -0.11 -0.30 -2.56 118.94 119.84 1rn1 s TRP 59 Ca 0.14 0.92 -0.27 0.00 1.22 0.00 0.00 56.10 58.12 1rn1 s TRP 59 Cb -0.10 0.13 -0.10 0.00 -1.50 0.00 0.00 33.47 31.90 1rn1 s TRP 59 CO 0.05 -0.24 1.40 -2.14 -4.62 0.00 0.00 176.95 171.41 1rn1 s PRO 60 N 0.91 4.02 -0.06 5.86 0.02 -1.26 -0.42 135.00 144.07 1rn1 s PRO 60 Ca -0.06 2.38 0.05 0.00 0.02 0.00 0.00 61.00 63.39 1rn1 s PRO 60 Cb -0.07 -2.87 -0.01 0.00 0.02 0.00 0.00 34.50 31.58 1rn1 s PRO 60 CO -0.06 -0.53 -0.23 -1.50 -0.33 0.00 0.00 177.00 174.35 1rn1 s ILE 61 N -1.17 1.91 -0.12 2.83 2.07 -0.94 -4.48 121.20 121.31 1rn1 s ILE 61 Ca 0.55 -0.98 -0.03 0.00 -1.41 0.00 0.00 60.65 58.78 1rn1 s ILE 61 Cb -0.43 -1.63 -0.03 0.00 0.13 0.00 0.00 42.46 40.50 1rn1 s ILE 61 CO 0.56 0.53 0.01 -0.76 -1.91 0.00 0.00 174.94 173.38 1rn1 s LEU 62 N -0.01 3.62 0.54 8.50 1.43 -1.26 -4.45 118.68 127.05 1rn1 s LEU 62 Ca -0.07 0.11 0.26 0.00 -1.03 0.00 0.00 54.13 53.40 1rn1 s LEU 62 Cb -0.14 -1.85 1.56 0.00 0.03 0.00 0.00 46.19 45.78 1rn1 s LEU 62 CO 0.04 0.31 2.15 0.77 0.23 0.00 0.00 176.35 179.85 1rn1 h SER 63 N 5.70 0.00 0.67 2.29 4.64 -1.95 -1.65 113.55 123.25 1rn1 h SER 63 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 1rn1 h SER 63 Cb 1.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 1rn1 h SER 63 CO 0.59 0.07 0.00 -1.54 -0.87 0.00 0.00 176.83 175.08 1rn1 n SER 64 N -3.86 0.00 0.00 4.97 3.41 -1.26 -4.88 113.62 111.99 1rn1 n SER 64 Ca -0.02 0.47 0.00 0.00 -0.26 0.00 0.00 58.87 59.05 1rn1 n SER 64 Cb 0.16 -0.49 0.00 0.00 -0.26 0.00 0.00 64.21 63.62 1rn1 n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1rn1 n GLY 65 N 0.57 2.61 3.80 5.00 0.00 -0.62 -5.04 105.19 111.51 1rn1 n GLY 65 Ca 0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.75 1rn1 n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1rn1 s ASP 66 N -1.67 5.75 0.14 1.61 1.01 -1.26 -4.97 116.67 117.29 1rn1 s ASP 66 Ca 0.00 1.80 -0.30 0.00 0.71 0.00 0.00 52.55 54.76 1rn1 s ASP 66 Cb 0.00 -2.53 -0.07 0.00 1.01 0.00 0.00 42.92 41.33 1rn1 s ASP 66 CO 0.00 -1.19 1.03 -0.69 0.21 0.00 0.00 175.17 174.53 1rn1 s VAL 67 N -2.49 4.20 0.20 -1.27 1.01 -1.26 -4.27 120.40 116.51 1rn1 s VAL 67 Ca 0.63 1.86 -0.33 0.00 0.00 0.00 0.00 61.98 64.15 1rn1 s VAL 67 Cb -0.16 -4.19 -0.14 0.00 0.00 0.00 0.00 36.38 31.90 1rn1 s VAL 67 CO 0.38 0.30 1.52 0.00 0.00 0.00 0.00 175.10 177.30 1rn1 n TYR 68 N 2.60 2.28 -1.20 5.22 9.36 -1.26 -4.87 117.16 129.29 1rn1 n TYR 68 Ca 0.03 0.32 0.03 0.00 3.32 0.00 0.00 57.90 61.60 1rn1 n TYR 68 Cb 0.48 -2.52 0.04 0.00 -0.63 0.00 0.00 39.34 36.71 1rn1 n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1rn1 n SER 69 N 2.92 1.01 0.00 2.98 3.41 -1.26 -5.06 113.62 117.62 1rn1 n SER 69 Ca 0.15 -2.12 0.00 0.00 -0.26 0.00 0.00 58.87 56.64 1rn1 n SER 69 Cb 0.30 -0.19 0.00 0.00 -0.26 0.00 0.00 64.21 64.06 1rn1 n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1rn1 n GLY 70 N -0.50 1.80 0.00 5.00 0.00 -1.26 -4.85 105.19 105.38 1rn1 n GLY 70 Ca 0.05 -2.08 0.00 0.00 0.00 0.00 0.00 46.02 43.98 1rn1 n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rn1 n GLY 71 N 0.52 0.15 3.71 -0.02 0.00 -1.26 -4.88 105.19 103.40 1rn1 n GLY 71 Ca 0.00 -2.00 -0.42 0.00 0.00 0.00 0.00 46.02 43.60 1rn1 n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1rn1 s SER 72 N -0.41 6.52 0.19 1.61 0.01 -1.26 -4.84 113.70 115.53 1rn1 s SER 72 Ca 0.00 2.67 0.26 0.00 1.31 0.00 0.00 55.95 60.19 1rn1 s SER 72 Cb 0.00 -2.59 0.85 0.00 0.21 0.00 0.00 66.02 64.50 1rn1 s SER 72 CO 0.00 -0.89 1.79 -0.81 0.41 0.00 0.00 173.24 173.74 1rn1 n PRO 73 N 4.45 0.24 0.00 12.44 -0.04 -1.26 -5.01 135.00 145.81 1rn1 n PRO 73 Ca 0.15 0.20 0.00 0.00 -0.04 0.00 0.00 63.50 63.82 1rn1 n PRO 73 Cb 0.38 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.06 1rn1 n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1rn1 n GLY 74 N 1.27 -1.68 0.00 0.55 0.00 -1.26 -4.39 105.19 99.67 1rn1 n GLY 74 Ca 0.06 -1.33 0.09 0.00 0.00 0.00 0.00 46.02 44.84 1rn1 n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rn1 n ALA 75 N 0.68 4.44 -2.86 4.61 0.00 -1.26 -5.01 120.51 121.11 1rn1 n ALA 75 Ca 0.00 -0.55 -0.36 0.00 0.00 0.00 0.00 53.44 52.53 1rn1 n ALA 75 Cb 0.00 -0.72 -0.06 0.00 0.00 0.00 0.00 19.45 18.67 1rn1 n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1rn1 s ASP 76 N -2.97 6.22 0.04 0.00 1.01 -1.26 -1.22 116.67 118.49 1rn1 s ASP 76 Ca 0.06 0.39 0.02 0.00 0.71 0.00 0.00 52.55 53.73 1rn1 s ASP 76 Cb 0.15 -1.96 -0.02 0.00 1.01 0.00 0.00 42.92 42.09 1rn1 s ASP 76 CO 0.81 0.36 -0.07 -0.13 0.21 0.00 0.00 175.17 176.35 1rn1 s ARG 77 N -1.28 0.52 -0.05 8.23 1.81 0.82 -2.21 118.95 126.80 1rn1 s ARG 77 Ca 0.18 -0.78 -0.07 0.00 -1.72 0.00 0.00 55.73 53.35 1rn1 s ARG 77 Cb -0.12 -0.23 -0.04 0.00 -0.45 0.00 0.00 34.95 34.10 1rn1 s ARG 77 CO 0.08 0.03 0.21 0.14 -0.68 0.00 0.00 175.30 175.09 1rn1 s VAL 78 N -1.54 5.38 -0.13 3.52 -7.23 0.45 -1.44 120.40 119.41 1rn1 s VAL 78 Ca -0.09 0.20 0.02 0.00 -1.81 0.00 0.00 61.98 60.29 1rn1 s VAL 78 Cb -0.09 -3.51 0.01 0.00 0.56 0.00 0.00 36.38 33.35 1rn1 s VAL 78 CO -0.00 0.48 -0.19 -0.69 -0.31 0.00 0.00 175.10 174.39 1rn1 s VAL 79 N -1.17 1.82 0.31 1.32 1.01 -0.24 -1.15 120.40 122.30 1rn1 s VAL 79 Ca 0.22 -0.84 0.03 0.00 0.00 0.00 0.00 61.98 61.39 1rn1 s VAL 79 Cb -0.13 -1.63 -0.04 0.00 0.00 0.00 0.00 36.38 34.58 1rn1 s VAL 79 CO 0.11 0.50 0.13 0.72 0.00 0.00 0.00 175.10 176.57 1rn1 s PHE 80 N 0.88 1.66 0.31 5.22 -0.12 0.25 0.08 117.98 126.26 1rn1 s PHE 80 Ca -0.07 -1.27 0.01 0.00 -0.05 0.00 0.00 56.93 55.55 1rn1 s PHE 80 Cb -0.15 -0.96 0.01 0.00 -0.63 0.00 0.00 43.02 41.29 1rn1 s PHE 80 CO -0.02 -0.39 0.10 0.27 -0.05 0.00 0.00 175.22 175.13 1rn1 n ASN 81 N -0.85 2.53 0.02 1.98 6.94 -0.92 -0.60 115.26 124.36 1rn1 n ASN 81 Ca -0.01 -2.26 0.11 0.00 -0.02 0.00 0.00 54.58 52.40 1rn1 n ASN 81 Cb 0.65 0.12 0.46 0.00 -2.36 0.00 0.00 39.78 38.65 1rn1 n ASN 81 CO 0.00 0.00 0.00 -0.62 -1.03 0.00 0.00 177.26 175.61 1rn1 n GLU 82 N -0.96 0.03 -0.33 -3.83 1.02 -1.26 -1.95 120.64 113.36 1rn1 n GLU 82 Ca -0.08 0.16 0.07 0.00 -0.02 0.00 0.00 57.16 57.29 1rn1 n GLU 82 Cb 0.38 -1.55 0.22 0.00 -0.02 0.00 0.00 31.44 30.47 1rn1 n GLU 82 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1rn1 n ASN 83 N -1.61 2.93 -3.83 1.62 5.03 -1.26 -4.94 115.26 113.20 1rn1 n ASN 83 Ca 0.05 -2.16 -0.28 0.00 0.87 0.00 0.00 54.58 53.07 1rn1 n ASN 83 Cb 0.26 -0.40 0.03 0.00 -1.02 0.00 0.00 39.78 38.66 1rn1 n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1rn1 n ASN 84 N 0.76 -4.24 -4.70 6.41 5.15 -0.82 -4.99 115.26 112.82 1rn1 n ASN 84 Ca 0.16 -0.76 -0.32 0.00 -0.60 0.00 0.00 54.58 53.06 1rn1 n ASN 84 Cb 0.52 -4.08 -0.08 0.00 -0.53 0.00 0.00 39.78 35.61 1rn1 n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1rn1 s GLN 85 N -6.44 2.82 -0.02 1.20 -0.21 -1.26 -4.92 119.66 110.82 1rn1 s GLN 85 Ca 0.51 -0.61 -0.29 0.00 0.02 0.00 0.00 55.36 54.99 1rn1 s GLN 85 Cb -0.25 -2.69 -0.03 0.00 1.00 0.00 0.00 33.01 31.04 1rn1 s GLN 85 CO 0.81 0.62 0.93 -1.17 -2.12 0.00 0.00 175.29 174.36 1rn1 s LEU 86 N -1.69 4.35 -0.17 2.90 2.96 -1.26 -2.17 118.68 123.59 1rn1 s LEU 86 Ca 0.21 1.56 -0.14 0.00 -0.22 0.00 0.00 54.13 55.54 1rn1 s LEU 86 Cb -0.12 -3.48 -0.22 0.00 0.50 0.00 0.00 46.19 42.87 1rn1 s LEU 86 CO 0.12 -0.25 0.27 0.00 -1.32 0.00 0.00 176.35 175.16 1rn1 n ALA 87 N 4.00 0.85 -3.74 5.97 0.00 0.11 -4.85 120.51 122.84 1rn1 n ALA 87 Ca 0.05 -0.56 0.14 0.00 0.00 0.00 0.00 53.44 53.08 1rn1 n ALA 87 Cb 0.51 -0.60 0.01 0.00 0.00 0.00 0.00 19.45 19.37 1rn1 n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1rn1 n GLY 88 N 1.71 0.21 3.04 0.00 0.00 -1.14 -4.76 105.19 104.24 1rn1 n GLY 88 Ca -0.33 -0.96 -0.31 0.00 0.00 0.00 0.00 46.02 44.43 1rn1 n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1rn1 s VAL 89 N -2.01 1.65 0.30 1.61 1.01 -1.26 -1.08 120.40 120.62 1rn1 s VAL 89 Ca 0.23 -0.68 0.05 0.00 0.00 0.00 0.00 61.98 61.58 1rn1 s VAL 89 Cb -0.00 -1.54 -0.06 0.00 0.00 0.00 0.00 36.38 34.78 1rn1 s VAL 89 CO -0.02 0.47 -0.01 0.27 0.00 0.00 0.00 175.10 175.82 1rn1 s ILE 90 N 1.45 1.44 -0.02 2.22 -4.36 -0.52 -1.04 121.20 120.37 1rn1 s ILE 90 Ca 0.05 -2.06 -0.18 0.00 -0.26 0.00 0.00 60.65 58.20 1rn1 s ILE 90 Cb -0.13 -2.59 0.03 0.00 1.25 0.00 0.00 42.46 41.02 1rn1 s ILE 90 CO -0.11 -0.18 0.39 0.28 0.24 0.00 0.00 174.94 175.56 1rn1 s THR 91 N -3.14 0.05 -0.50 8.37 -1.32 0.39 -0.13 115.64 119.37 1rn1 s THR 91 Ca 0.32 -0.37 0.24 0.00 -1.21 0.00 0.00 61.69 60.67 1rn1 s THR 91 Cb 0.06 -0.69 0.29 0.00 -1.51 0.00 0.00 72.50 70.64 1rn1 s THR 91 CO 0.13 -0.20 1.59 0.45 -2.21 0.00 0.00 174.62 174.38 1rn1 h HIS 92 N 3.69 0.00 -2.67 9.09 3.86 -1.37 0.24 115.15 127.99 1rn1 h HIS 92 Ca -0.29 0.00 -0.52 0.00 -1.16 0.00 0.00 60.37 58.40 1rn1 h HIS 92 Cb 1.17 0.00 0.05 0.00 1.06 0.00 0.00 27.41 29.69 1rn1 h HIS 92 CO 0.49 0.00 1.01 0.99 0.86 0.00 0.00 177.93 181.29 1rn1 s THR 93 N -3.19 2.30 0.00 2.45 2.01 -1.26 -1.49 115.64 116.45 1rn1 s THR 93 Ca 0.07 0.13 0.00 0.00 0.31 0.00 0.00 61.69 62.20 1rn1 s THR 93 Cb 0.08 -3.08 0.00 0.00 0.01 0.00 0.00 72.50 69.50 1rn1 s THR 93 CO 0.66 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.21 1rn1 n GLY 94 N 4.00 0.79 3.64 4.40 0.00 -1.26 -4.68 105.19 112.08 1rn1 n GLY 94 Ca 0.16 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.91 1rn1 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rn1 s ALA 95 N -3.00 3.24 0.23 4.61 0.00 -0.56 -4.99 121.76 121.29 1rn1 s ALA 95 Ca 0.00 -2.27 0.04 0.00 0.00 0.00 0.00 51.96 49.73 1rn1 s ALA 95 Cb 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 23.12 23.14 1rn1 s ALA 95 CO 0.00 -0.13 -0.02 -1.54 0.00 0.00 0.00 175.76 174.08 1rn1 s SER 96 N -3.74 1.92 -1.47 0.00 1.04 -1.26 -4.91 113.70 105.27 1rn1 s SER 96 Ca 0.36 -1.20 -0.08 0.00 0.48 0.00 0.00 55.95 55.51 1rn1 s SER 96 Cb 0.09 -0.01 0.03 0.00 0.10 0.00 0.00 66.02 66.23 1rn1 s SER 96 CO 0.19 -0.48 0.76 0.61 0.98 0.00 0.00 173.24 175.29 1rn1 n GLY 97 N -0.42 -0.52 2.33 7.32 0.00 -1.26 -1.53 105.19 111.12 1rn1 n GLY 97 Ca -0.05 0.16 -0.10 0.00 0.00 0.00 0.00 46.02 46.03 1rn1 n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1rn1 n ASN 98 N -2.63 -4.32 -4.75 1.61 5.15 -1.26 -5.01 115.26 104.06 1rn1 n ASN 98 Ca -0.05 0.24 -0.25 0.00 -0.60 0.00 0.00 54.58 53.92 1rn1 n ASN 98 Cb 0.58 -2.67 0.09 0.00 -0.53 0.00 0.00 39.78 37.25 1rn1 n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 1rn1 s ASN 99 N -2.80 4.48 0.15 1.20 0.01 -0.58 -5.05 114.94 112.35 1rn1 s ASN 99 Ca 0.00 0.16 0.08 0.00 -0.71 0.00 0.00 52.86 52.39 1rn1 s ASN 99 Cb 0.00 -0.67 -0.04 0.00 0.41 0.00 0.00 41.25 40.95 1rn1 s ASN 99 CO 0.00 -1.79 -0.18 -0.36 -1.51 0.00 0.00 177.10 173.27 1rn1 s PHE 100 N -3.26 1.74 0.28 2.20 0.08 -1.26 -4.38 117.98 113.38 1rn1 s PHE 100 Ca 0.64 -0.48 0.08 0.00 0.12 0.00 0.00 56.93 57.28 1rn1 s PHE 100 Cb -0.08 -0.88 -0.06 0.00 -0.57 0.00 0.00 43.02 41.43 1rn1 s PHE 100 CO 0.45 0.29 -0.08 0.14 -0.10 0.00 0.00 175.22 175.91 1rn1 s VAL 101 N -2.02 1.82 0.14 -0.44 -7.23 0.83 -4.93 120.40 108.57 1rn1 s VAL 101 Ca 0.14 -2.17 -0.15 0.00 -1.81 0.00 0.00 61.98 57.99 1rn1 s VAL 101 Cb -0.06 -2.44 -0.07 0.00 0.56 0.00 0.00 36.38 34.38 1rn1 s VAL 101 CO 0.06 -0.32 0.55 -0.70 -0.31 0.00 0.00 175.10 174.38 1rn1 s GLU 102 N -3.68 4.00 -0.04 4.82 2.12 -1.26 -0.46 118.70 124.20 1rn1 s GLU 102 Ca 0.29 0.51 -0.30 0.00 0.36 0.00 0.00 54.97 55.84 1rn1 s GLU 102 Cb 0.02 -2.95 -0.02 0.00 0.26 0.00 0.00 34.13 31.44 1rn1 s GLU 102 CO 0.12 0.49 1.00 0.00 -0.54 0.00 0.00 175.26 176.33