#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 5rnt h ASP 3 N 7.43 0.00 -3.68 0.00 3.32 -1.43 -3.42 116.42 118.65 5rnt h ASP 3 Ca -0.36 0.00 -0.18 0.00 0.02 0.00 0.00 57.03 56.51 5rnt h ASP 3 Cb 1.18 0.00 -0.27 0.00 0.22 0.00 0.00 39.33 40.45 5rnt h ASP 3 CO 0.62 0.00 -0.48 -0.31 -1.72 0.00 0.00 179.24 177.35 5rnt s TYR 4 N -4.69 -0.25 -0.08 4.55 2.02 -0.06 -4.92 117.35 113.92 5rnt s TYR 4 Ca -0.05 0.61 0.01 0.00 -0.37 0.00 0.00 57.07 57.27 5rnt s TYR 4 Cb 0.16 0.06 0.02 0.00 -0.40 0.00 0.00 41.96 41.80 5rnt s TYR 4 CO 0.57 -0.14 -0.09 -0.08 -1.57 0.00 0.00 175.55 174.24 5rnt s THR 5 N 0.45 0.98 -0.45 -0.71 -1.32 -1.26 -1.22 115.64 112.13 5rnt s THR 5 Ca -0.03 -0.33 0.02 0.00 -1.21 0.00 0.00 61.69 60.14 5rnt s THR 5 Cb -0.04 -0.96 0.12 0.00 -1.51 0.00 0.00 72.50 70.11 5rnt s THR 5 CO -0.02 0.34 0.20 0.00 -2.21 0.00 0.00 174.62 172.93 5rnt n GLY 7 N 3.85 0.54 0.09 0.00 0.00 -1.26 0.06 105.19 108.47 5rnt n GLY 7 Ca 0.04 0.56 0.01 0.00 0.00 0.00 0.00 46.02 46.62 5rnt n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 5rnt n SER 8 N 6.36 1.29 -4.41 1.61 7.64 -1.26 -4.91 113.62 119.94 5rnt n SER 8 Ca 0.00 -1.19 -0.44 0.00 1.01 0.00 0.00 58.87 58.25 5rnt n SER 8 Cb 0.00 -0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 5rnt n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 5rnt s ASN 9 N -0.27 6.20 -0.11 6.43 0.01 0.11 -5.00 114.94 122.30 5rnt s ASN 9 Ca 0.03 -1.20 -0.13 0.00 -0.71 0.00 0.00 52.86 50.84 5rnt s ASN 9 Cb 0.02 -2.31 -0.05 0.00 0.41 0.00 0.00 41.25 39.32 5rnt s ASN 9 CO 0.03 -1.07 0.32 0.00 -1.51 0.00 0.00 177.10 174.86 5rnt s TYR 11 N -0.09 -0.32 0.65 0.00 2.02 -0.35 -5.03 117.35 114.22 5rnt s TYR 11 Ca 0.19 0.78 -0.13 0.00 -0.37 0.00 0.00 57.07 57.54 5rnt s TYR 11 Cb -0.14 0.01 -0.01 0.00 -0.40 0.00 0.00 41.96 41.42 5rnt s TYR 11 CO 0.07 -0.25 1.05 -1.54 -1.57 0.00 0.00 175.55 173.31 5rnt s SER 12 N 1.46 5.62 0.29 2.29 1.04 -1.26 -0.89 113.70 122.25 5rnt s SER 12 Ca -0.07 1.68 -0.01 0.00 0.48 0.00 0.00 55.95 58.02 5rnt s SER 12 Cb -0.11 -2.51 0.43 0.00 0.10 0.00 0.00 66.02 63.94 5rnt s SER 12 CO -0.08 -1.28 1.86 -1.28 0.98 0.00 0.00 173.24 173.44 5rnt h SER 13 N -0.21 0.79 -0.49 7.02 0.87 -1.95 -2.15 113.55 117.42 5rnt h SER 13 Ca -0.45 -0.11 0.09 0.00 -1.23 0.00 0.00 61.79 60.09 5rnt h SER 13 Cb 1.21 -0.20 -0.08 0.00 -0.44 0.00 0.00 62.40 62.89 5rnt h SER 13 CO 0.57 0.73 0.04 0.77 -0.53 0.00 0.00 176.83 178.41 5rnt h SER 14 N 0.84 -0.13 -0.26 6.23 4.64 -1.99 0.49 113.55 123.37 5rnt h SER 14 Ca 0.19 0.11 0.06 0.00 -0.47 0.00 0.00 61.79 61.68 5rnt h SER 14 Cb 0.21 0.18 -0.06 0.00 -0.31 0.00 0.00 62.40 62.41 5rnt h SER 14 CO -0.01 -0.04 -0.14 0.44 -0.87 0.00 0.00 176.83 176.21 5rnt h ASP 15 N 0.16 -0.48 -0.62 4.97 3.32 -1.79 0.01 116.42 121.99 5rnt h ASP 15 Ca 0.25 0.11 0.07 0.00 0.02 0.00 0.00 57.03 57.48 5rnt h ASP 15 Cb 0.36 0.26 -0.06 0.00 0.22 0.00 0.00 39.33 40.10 5rnt h ASP 15 CO -0.38 -0.18 0.29 0.58 -1.72 0.00 0.00 179.24 177.83 5rnt h VAL 16 N -0.12 0.87 -0.12 -1.35 2.07 -0.17 -2.66 116.25 114.77 5rnt h VAL 16 Ca 0.14 -0.18 0.04 0.00 0.82 0.00 0.00 66.70 67.52 5rnt h VAL 16 Cb 0.33 0.30 -0.05 0.00 -1.52 0.00 0.00 31.29 30.35 5rnt h VAL 16 CO -0.33 0.10 -0.18 0.28 0.02 0.00 0.00 177.57 177.45 5rnt h SER 17 N 0.53 -0.56 0.19 0.57 0.02 0.18 -2.78 113.55 111.70 5rnt h SER 17 Ca 0.29 0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.34 5rnt h SER 17 Cb 0.28 0.26 0.00 0.00 0.14 0.00 0.00 62.40 63.07 5rnt h SER 17 CO -0.24 -0.23 0.00 0.41 -1.14 0.00 0.00 176.83 175.63 5rnt n THR 18 N -5.32 0.42 -0.12 -2.27 -1.04 -0.93 -1.67 114.28 103.35 5rnt n THR 18 Ca -0.03 0.10 -0.21 0.00 -2.04 0.00 0.00 64.05 61.87 5rnt n THR 18 Cb 0.24 -0.86 -0.08 0.00 -1.82 0.00 0.00 70.33 67.81 5rnt n THR 18 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 5rnt n ALA 19 N -1.20 1.00 -0.16 2.41 0.00 -1.07 -3.92 120.51 117.57 5rnt n ALA 19 Ca 0.08 -0.90 -0.11 0.00 0.00 0.00 0.00 53.44 52.52 5rnt n ALA 19 Cb 0.10 0.01 -0.01 0.00 0.00 0.00 0.00 19.45 19.55 5rnt n ALA 19 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 5rnt h GLN 20 N -1.00 0.86 -0.58 0.00 4.15 -1.49 -2.48 115.11 114.57 5rnt h GLN 20 Ca -0.41 -0.31 0.11 0.00 0.77 0.00 0.00 58.65 58.81 5rnt h GLN 20 Cb 1.32 -0.06 -0.09 0.00 0.21 0.00 0.00 27.48 28.87 5rnt h GLN 20 CO -0.25 0.95 0.06 0.00 -1.93 0.00 0.00 178.83 177.66 5rnt h ALA 21 N 0.88 0.63 0.77 3.38 0.00 -1.54 0.11 119.26 123.50 5rnt h ALA 21 Ca 0.12 0.15 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 5rnt h ALA 21 Cb 0.61 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 5rnt h ALA 21 CO 0.04 -0.35 -0.50 0.00 0.00 0.00 0.00 179.25 178.44 5rnt h ALA 22 N 1.50 -1.27 0.00 0.00 0.00 -1.65 -1.51 119.26 116.32 5rnt h ALA 22 Ca 0.31 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 5rnt h ALA 22 Cb 0.47 0.63 -0.00 0.00 0.00 0.00 0.00 17.79 18.89 5rnt h ALA 22 CO -0.44 -1.23 -0.00 0.78 0.00 0.00 0.00 179.25 178.35 5rnt h GLY 23 N -1.20 0.00 0.99 0.00 0.00 -1.20 -0.99 103.07 100.66 5rnt h GLY 23 Ca -0.10 0.00 -0.31 0.00 0.00 0.00 0.00 47.33 46.92 5rnt h GLY 23 CO 0.09 0.00 -1.71 -1.82 0.00 0.00 0.00 176.54 173.10 5rnt h TYR 24 N 0.00 0.16 -0.53 5.60 3.20 -0.49 -2.71 116.97 122.21 5rnt h TYR 24 Ca -0.00 -0.12 -0.09 0.00 3.14 0.00 0.00 58.73 61.66 5rnt h TYR 24 Cb 0.02 -0.01 -0.02 0.00 1.54 0.00 0.00 36.73 38.26 5rnt h TYR 24 CO 0.00 1.22 -0.04 -0.22 -1.64 0.00 0.00 178.16 177.48 5rnt h LYS 25 N 0.02 0.96 0.00 1.82 1.63 -0.14 0.41 116.57 121.26 5rnt h LYS 25 Ca -0.30 -0.33 -0.07 0.00 -0.85 0.00 0.00 60.65 59.11 5rnt h LYS 25 Cb 2.01 -0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 33.55 5rnt h LYS 25 CO 0.09 0.99 -0.34 -0.07 -3.45 0.00 0.00 179.45 176.67 5rnt h LEU 26 N 0.83 0.00 -0.23 5.20 3.38 -1.52 -1.63 115.31 121.34 5rnt h LEU 26 Ca 0.14 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.90 5rnt h LEU 26 Cb 0.58 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.34 5rnt h LEU 26 CO 0.03 0.34 -0.72 -0.74 0.09 0.00 0.00 178.44 177.44 5rnt h HIS 27 N 0.00 1.01 0.78 1.13 2.76 -1.02 -2.13 115.15 117.69 5rnt h HIS 27 Ca -0.00 -0.43 -0.04 0.00 -2.20 0.00 0.00 60.37 57.70 5rnt h HIS 27 Cb 0.64 -0.16 0.00 0.00 1.55 0.00 0.00 27.41 29.43 5rnt h HIS 27 CO 0.00 1.25 -0.44 0.93 -1.30 0.00 0.00 177.93 178.37 5rnt h GLU 28 N 0.54 -1.09 0.00 5.26 5.08 0.66 -2.48 114.58 122.55 5rnt h GLU 28 Ca -0.04 0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 5rnt h GLU 28 Cb 1.34 0.25 0.00 0.00 0.50 0.00 0.00 28.75 30.84 5rnt h GLU 28 CO 0.15 -0.73 0.18 -0.44 -1.00 0.00 0.00 179.01 177.17 5rnt h ASP 29 N -1.13 0.00 -0.04 1.42 3.32 -1.40 -3.45 116.42 115.14 5rnt h ASP 29 Ca -0.10 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 56.93 5rnt h ASP 29 Cb 0.89 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.44 5rnt h ASP 29 CO 0.13 0.00 -0.02 0.61 -1.72 0.00 0.00 179.24 178.24 5rnt n GLY 30 N -1.22 0.49 3.85 2.75 0.00 -0.93 -5.03 105.19 105.11 5rnt n GLY 30 Ca -0.02 -0.33 -0.32 0.00 0.00 0.00 0.00 46.02 45.35 5rnt n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 5rnt s GLU 31 N -0.94 3.92 0.00 1.61 8.01 -0.84 -5.03 118.70 125.42 5rnt s GLU 31 Ca 0.00 0.71 0.03 0.00 0.01 0.00 0.00 54.97 55.72 5rnt s GLU 31 Cb 0.00 -2.30 -0.01 0.00 -4.31 0.00 0.00 34.13 27.51 5rnt s GLU 31 CO 0.00 -0.06 -0.08 -0.08 0.01 0.00 0.00 175.26 175.04 5rnt s THR 32 N -2.34 0.64 -0.11 3.63 -1.32 -1.26 -4.58 115.64 110.30 5rnt s THR 32 Ca 0.55 -0.46 0.01 0.00 -1.21 0.00 0.00 61.69 60.58 5rnt s THR 32 Cb -0.10 -0.56 0.02 0.00 -1.51 0.00 0.00 72.50 70.35 5rnt s THR 32 CO 0.27 0.10 -0.11 -0.69 -2.21 0.00 0.00 174.62 171.98 5rnt s VAL 33 N -0.35 1.23 0.00 5.08 1.01 -1.13 -4.97 120.40 121.27 5rnt s VAL 33 Ca 0.02 -0.45 0.00 0.00 0.00 0.00 0.00 61.98 61.55 5rnt s VAL 33 Cb -0.04 -1.17 0.00 0.00 0.00 0.00 0.00 36.38 35.17 5rnt s VAL 33 CO -0.00 0.39 0.00 0.61 0.00 0.00 0.00 175.10 176.10 5rnt n GLY 34 N 4.54 3.20 0.17 4.51 0.00 -1.26 -0.41 105.19 115.94 5rnt n GLY 34 Ca -0.17 -1.96 -0.14 0.00 0.00 0.00 0.00 46.02 43.76 5rnt n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 5rnt h SER 35 N 0.00 0.57 -0.48 1.61 0.02 -1.98 -2.50 113.55 110.79 5rnt h SER 35 Ca 0.00 -0.52 -0.06 0.00 -0.84 0.00 0.00 61.79 60.37 5rnt h SER 35 Cb 0.00 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.34 5rnt h SER 35 CO 0.00 0.99 0.07 0.59 -1.14 0.00 0.00 176.83 177.34 5rnt n ASN 36 N -4.37 4.43 -0.34 3.07 5.03 -1.26 -5.00 115.26 116.83 5rnt n ASN 36 Ca -0.06 -2.78 0.00 0.00 0.87 0.00 0.00 54.58 52.61 5rnt n ASN 36 Cb 0.46 -0.66 0.00 0.00 -1.02 0.00 0.00 39.78 38.57 5rnt n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 5rnt n SER 37 N 0.29 0.00 -4.86 6.41 7.64 -0.94 -4.93 113.62 117.22 5rnt n SER 37 Ca 0.25 0.00 -0.36 0.00 1.01 0.00 0.00 58.87 59.76 5rnt n SER 37 Cb 1.03 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 64.17 5rnt n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 5rnt s TYR 38 N 0.00 3.55 0.52 1.43 2.02 0.45 -4.25 117.35 121.07 5rnt s TYR 38 Ca 0.00 0.47 -0.14 0.00 -0.37 0.00 0.00 57.07 57.03 5rnt s TYR 38 Cb 0.00 -1.91 -0.07 0.00 -0.40 0.00 0.00 41.96 39.58 5rnt s TYR 38 CO 0.00 0.70 0.96 -1.25 -1.57 0.00 0.00 175.55 174.39 5rnt s PRO 39 N -1.13 3.84 0.02 -1.71 0.04 -1.26 -2.82 135.00 131.98 5rnt s PRO 39 Ca 0.16 0.83 -0.25 0.00 0.04 0.00 0.00 61.00 61.78 5rnt s PRO 39 Cb -0.12 -2.16 0.06 0.00 0.04 0.00 0.00 34.50 32.31 5rnt s PRO 39 CO 0.06 -0.30 0.57 -3.38 0.04 0.00 0.00 177.00 173.98 5rnt s HIS 40 N -2.71 -0.50 0.39 0.56 -3.43 -1.23 -4.87 115.29 103.50 5rnt s HIS 40 Ca 0.57 0.66 -0.27 0.00 -0.80 0.00 0.00 55.06 55.22 5rnt s HIS 40 Cb -0.10 0.37 -0.10 0.00 -1.43 0.00 0.00 32.58 31.32 5rnt s HIS 40 CO 0.36 -0.63 1.41 0.21 -2.00 0.00 0.00 174.74 174.09 5rnt s LYS 41 N -2.07 4.05 -0.35 -0.38 2.20 -1.26 -0.97 119.74 120.96 5rnt s LYS 41 Ca -0.07 2.40 -0.04 0.00 -0.36 0.00 0.00 55.97 57.90 5rnt s LYS 41 Cb -0.01 -2.89 0.07 0.00 -1.51 0.00 0.00 37.83 33.49 5rnt s LYS 41 CO 0.02 -0.51 0.11 -0.47 -0.36 0.00 0.00 175.35 174.13 5rnt s TYR 42 N -1.16 3.36 -0.54 4.03 5.04 -1.07 -4.65 117.35 122.36 5rnt s TYR 42 Ca 0.54 -1.87 0.25 0.00 -2.44 0.00 0.00 57.07 53.55 5rnt s TYR 42 Cb -0.43 -2.54 0.93 0.00 0.35 0.00 0.00 41.96 40.26 5rnt s TYR 42 CO 0.57 -0.84 1.75 -0.91 -1.34 0.00 0.00 175.55 174.79 5rnt h ASN 43 N 8.11 0.00 -1.47 4.32 2.35 -1.94 -3.39 115.58 123.56 5rnt h ASN 43 Ca -0.20 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.48 5rnt h ASN 43 Cb 1.06 0.00 0.02 0.00 0.05 0.00 0.00 38.32 39.45 5rnt h ASN 43 CO 0.62 0.00 -0.11 -3.20 -1.65 0.00 0.00 177.43 173.08 5rnt n ASN 44 N -2.32 -2.51 0.31 5.81 5.15 -1.26 -4.94 115.26 115.50 5rnt n ASN 44 Ca 0.03 -0.07 0.19 0.00 -0.60 0.00 0.00 54.58 54.14 5rnt n ASN 44 Cb 0.31 -1.30 1.03 0.00 -0.53 0.00 0.00 39.78 39.29 5rnt n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 5rnt h TYR 45 N -0.34 0.00 0.22 1.20 0.05 -2.03 -1.23 116.97 114.84 5rnt h TYR 45 Ca -0.10 0.00 -0.35 0.00 0.05 0.00 0.00 58.73 58.34 5rnt h TYR 45 Cb 1.07 0.00 0.02 0.00 1.01 0.00 0.00 36.73 38.83 5rnt h TYR 45 CO 0.09 0.02 -1.64 0.93 -1.05 0.00 0.00 178.16 176.51 5rnt h GLU 46 N 0.00 0.46 -4.12 4.88 3.07 -1.97 -3.50 114.58 113.40 5rnt h GLU 46 Ca -0.00 -0.78 -0.02 0.00 -0.50 0.00 0.00 59.36 58.06 5rnt h GLU 46 Cb 0.12 0.29 0.01 0.00 -0.84 0.00 0.00 28.75 28.33 5rnt h GLU 46 CO 0.00 1.37 -0.05 0.41 -1.40 0.00 0.00 179.01 179.34 5rnt n GLY 47 N 1.80 -0.65 3.76 -3.84 0.00 -0.47 -5.05 105.19 100.74 5rnt n GLY 47 Ca -0.21 0.12 -0.39 0.00 0.00 0.00 0.00 46.02 45.53 5rnt n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 5rnt s PHE 48 N -3.02 3.78 -1.00 1.61 0.08 -1.26 -4.97 117.98 113.20 5rnt s PHE 48 Ca 0.03 1.45 -0.23 0.00 0.12 0.00 0.00 56.93 58.30 5rnt s PHE 48 Cb -0.00 -2.74 0.05 0.00 -0.57 0.00 0.00 43.02 39.76 5rnt s PHE 48 CO 0.35 0.38 1.44 0.34 -0.10 0.00 0.00 175.22 177.64 5rnt s ASP 49 N -0.47 6.47 0.13 1.36 2.15 -1.26 -4.96 116.67 120.09 5rnt s ASP 49 Ca 0.36 -1.38 -0.18 0.00 0.43 0.00 0.00 52.55 51.78 5rnt s ASP 49 Cb -0.21 -2.57 -0.07 0.00 -0.30 0.00 0.00 42.92 39.77 5rnt s ASP 49 CO 0.22 -1.54 0.60 -0.36 -0.17 0.00 0.00 175.17 173.92 5rnt s PHE 50 N 5.06 3.71 0.13 -5.34 0.08 -1.26 -5.01 117.98 115.35 5rnt s PHE 50 Ca 0.45 1.23 -0.14 0.00 0.12 0.00 0.00 56.93 58.60 5rnt s PHE 50 Cb -0.01 -2.49 -0.01 0.00 -0.57 0.00 0.00 43.02 39.94 5rnt s PHE 50 CO -0.08 0.48 1.56 1.03 -0.10 0.00 0.00 175.22 178.11 5rnt h SER 51 N 3.97 0.76 -4.20 1.36 0.87 -1.92 -3.44 113.55 110.95 5rnt h SER 51 Ca -0.49 -0.33 -0.49 0.00 -1.23 0.00 0.00 61.79 59.25 5rnt h SER 51 Cb 1.20 -0.21 0.06 0.00 -0.44 0.00 0.00 62.40 63.02 5rnt h SER 51 CO 0.65 0.91 0.38 -0.69 -0.53 0.00 0.00 176.83 177.55 5rnt s VAL 52 N -4.91 3.86 -0.15 2.23 1.01 -1.26 -5.05 120.40 116.13 5rnt s VAL 52 Ca -0.13 0.87 -0.02 0.00 0.00 0.00 0.00 61.98 62.71 5rnt s VAL 52 Cb 0.10 -3.40 -0.02 0.00 0.00 0.00 0.00 36.38 33.06 5rnt s VAL 52 CO 0.81 -0.53 -0.08 -0.94 0.00 0.00 0.00 175.10 174.36 5rnt s SER 53 N -2.85 4.39 0.90 3.32 1.04 -1.26 -5.04 113.70 114.20 5rnt s SER 53 Ca 0.63 -0.24 -0.13 0.00 0.48 0.00 0.00 55.95 56.69 5rnt s SER 53 Cb -0.16 -1.70 0.05 0.00 0.10 0.00 0.00 66.02 64.31 5rnt s SER 53 CO 0.37 0.15 0.63 -1.54 0.98 0.00 0.00 173.24 173.84 5rnt n SER 54 N 3.65 -1.21 -4.65 7.02 3.41 -1.26 -4.68 113.62 115.89 5rnt n SER 54 Ca -0.18 0.41 -0.43 0.00 -0.26 0.00 0.00 58.87 58.42 5rnt n SER 54 Cb 0.52 -1.29 -0.02 0.00 -0.26 0.00 0.00 64.21 63.16 5rnt n SER 54 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 5rnt s PRO 55 N -3.72 4.13 0.58 4.33 0.04 -1.26 -4.94 135.00 134.16 5rnt s PRO 55 Ca 0.62 1.59 -0.15 0.00 0.04 0.00 0.00 61.00 63.09 5rnt s PRO 55 Cb -0.24 -3.82 -0.04 0.00 0.04 0.00 0.00 34.50 30.43 5rnt s PRO 55 CO 0.63 -0.85 1.03 0.71 0.04 0.00 0.00 177.00 178.56 5rnt s TYR 56 N 3.84 3.19 -0.05 0.56 2.02 -1.26 -2.83 117.35 122.82 5rnt s TYR 56 Ca 0.57 1.47 -0.02 0.00 -0.37 0.00 0.00 57.07 58.72 5rnt s TYR 56 Cb -0.21 -2.91 0.04 0.00 -0.40 0.00 0.00 41.96 38.48 5rnt s TYR 56 CO 0.18 -0.87 0.09 0.71 -1.57 0.00 0.00 175.55 174.10 5rnt s TYR 57 N -2.62 -0.06 0.30 2.71 2.02 -0.64 -2.61 117.35 116.45 5rnt s TYR 57 Ca 0.61 0.35 -0.29 0.00 -0.37 0.00 0.00 57.07 57.37 5rnt s TYR 57 Cb -0.14 -0.26 -0.10 0.00 -0.40 0.00 0.00 41.96 41.06 5rnt s TYR 57 CO 0.38 -0.17 1.42 -1.21 -1.57 0.00 0.00 175.55 174.40 5rnt s GLU 58 N 1.63 4.26 -0.30 -0.62 2.02 -0.14 -3.48 118.70 122.06 5rnt s GLU 58 Ca -0.03 2.34 -0.16 0.00 0.02 0.00 0.00 54.97 57.14 5rnt s GLU 58 Cb -0.12 -3.07 0.17 0.00 0.10 0.00 0.00 34.13 31.20 5rnt s GLU 58 CO -0.04 -0.38 1.02 -0.46 0.02 0.00 0.00 175.26 175.42 5rnt s TRP 59 N -0.52 -0.58 0.30 1.61 -0.11 -1.09 -3.48 118.94 115.07 5rnt s TRP 59 Ca 0.55 1.04 -0.29 0.00 1.22 0.00 0.00 56.10 58.63 5rnt s TRP 59 Cb -0.42 0.35 -0.10 0.00 -1.50 0.00 0.00 33.47 31.80 5rnt s TRP 59 CO 0.50 -0.29 1.33 -1.25 -4.62 0.00 0.00 176.95 172.61 5rnt s PRO 60 N 2.14 4.35 -0.15 5.86 0.04 -1.26 -0.96 135.00 145.02 5rnt s PRO 60 Ca -0.04 2.21 0.00 0.00 0.04 0.00 0.00 61.00 63.21 5rnt s PRO 60 Cb -0.05 -3.09 0.03 0.00 0.04 0.00 0.00 34.50 31.42 5rnt s PRO 60 CO -0.17 -0.23 -0.12 -1.50 0.04 0.00 0.00 177.00 175.02 5rnt s ILE 61 N -0.82 1.47 -0.09 0.56 2.07 -1.25 -4.30 121.20 118.85 5rnt s ILE 61 Ca 0.51 -0.62 -0.13 0.00 -1.41 0.00 0.00 60.65 59.00 5rnt s ILE 61 Cb -0.40 -1.43 -0.05 0.00 0.13 0.00 0.00 42.46 40.72 5rnt s ILE 61 CO 0.50 0.40 0.32 -0.76 -1.91 0.00 0.00 174.94 173.48 5rnt s LEU 62 N 1.52 4.37 0.00 8.50 1.43 -1.26 -4.46 118.68 128.78 5rnt s LEU 62 Ca 0.04 0.70 0.17 0.00 -1.03 0.00 0.00 54.13 54.01 5rnt s LEU 62 Cb -0.13 -2.41 0.82 0.00 0.03 0.00 0.00 46.19 44.50 5rnt s LEU 62 CO -0.10 0.24 1.50 -1.54 0.23 0.00 0.00 176.35 176.69 5rnt n SER 63 N 2.57 0.00 0.05 2.29 3.41 -1.26 -2.80 113.62 117.89 5rnt n SER 63 Ca -0.14 0.14 0.13 0.00 -0.26 0.00 0.00 58.87 58.74 5rnt n SER 63 Cb 0.53 -0.33 0.44 0.00 -0.26 0.00 0.00 64.21 64.59 5rnt n SER 63 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 5rnt n SER 64 N -1.33 0.48 0.00 4.04 7.64 -1.26 -4.92 113.62 118.27 5rnt n SER 64 Ca 0.07 0.43 0.00 0.00 1.01 0.00 0.00 58.87 60.38 5rnt n SER 64 Cb 0.15 -0.49 0.00 0.00 -1.01 0.00 0.00 64.21 62.85 5rnt n SER 64 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 5rnt n GLY 65 N 1.40 3.03 3.93 0.23 0.00 -1.12 -5.06 105.19 107.60 5rnt n GLY 65 Ca 0.06 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.83 5rnt n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 5rnt s ASP 66 N -0.15 5.66 0.64 1.61 1.01 -1.26 -5.02 116.67 119.17 5rnt s ASP 66 Ca 0.00 0.55 -0.11 0.00 0.71 0.00 0.00 52.55 53.69 5rnt s ASP 66 Cb 0.00 -1.62 -0.02 0.00 1.01 0.00 0.00 42.92 42.28 5rnt s ASP 66 CO 0.00 -0.94 1.04 -0.69 0.21 0.00 0.00 175.17 174.79 5rnt s VAL 67 N -2.84 4.41 0.13 -1.27 1.01 -1.26 -3.99 120.40 116.59 5rnt s VAL 67 Ca 0.52 0.81 -0.30 0.00 0.00 0.00 0.00 61.98 63.01 5rnt s VAL 67 Cb -0.10 -3.66 -0.07 0.00 0.00 0.00 0.00 36.38 32.55 5rnt s VAL 67 CO 0.42 -0.99 1.11 -0.47 0.00 0.00 0.00 175.10 175.17 5rnt s TYR 68 N -3.08 3.56 -0.41 5.22 5.04 -1.26 -4.90 117.35 121.52 5rnt s TYR 68 Ca 0.57 1.53 0.09 0.00 -2.44 0.00 0.00 57.07 56.82 5rnt s TYR 68 Cb -0.12 -3.30 0.32 0.00 0.35 0.00 0.00 41.96 39.21 5rnt s TYR 68 CO 0.53 -0.73 0.84 -1.13 -1.34 0.00 0.00 175.55 173.72 5rnt n SER 69 N 2.94 -0.49 -0.48 4.32 3.41 -1.26 -5.01 113.62 117.05 5rnt n SER 69 Ca 0.05 -3.21 0.05 0.00 -0.26 0.00 0.00 58.87 55.49 5rnt n SER 69 Cb 0.47 0.34 -0.01 0.00 -0.26 0.00 0.00 64.21 64.75 5rnt n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 5rnt n GLY 70 N 0.52 -1.99 7.00 5.00 0.00 -1.26 -4.97 105.19 109.49 5rnt n GLY 70 Ca 0.18 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.84 5rnt n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 5rnt n GLY 71 N -1.50 2.46 3.62 -0.02 0.00 -1.26 -4.82 105.19 103.66 5rnt n GLY 71 Ca 0.00 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 5rnt n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 5rnt s SER 72 N -4.00 6.73 0.28 1.61 0.15 -1.26 -4.70 113.70 112.51 5rnt s SER 72 Ca 0.00 0.72 0.25 0.00 0.70 0.00 0.00 55.95 57.63 5rnt s SER 72 Cb 0.00 -2.45 0.74 0.00 -1.71 0.00 0.00 66.02 62.59 5rnt s SER 72 CO 0.00 -0.74 1.74 1.55 1.20 0.00 0.00 173.24 176.99 5rnt h PRO 73 N 8.21 0.00 0.00 5.44 0.13 -1.98 -3.49 132.00 140.31 5rnt h PRO 73 Ca -0.23 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.90 5rnt h PRO 73 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 5rnt h PRO 73 CO 0.95 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.13 5rnt n GLY 74 N 1.09 3.22 0.00 1.56 0.00 -1.26 -4.29 105.19 105.51 5rnt n GLY 74 Ca 0.05 -0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.90 5rnt n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 5rnt n ALA 75 N 11.14 0.00 -1.95 4.61 0.00 -1.26 -5.11 120.51 127.93 5rnt n ALA 75 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.19 5rnt n ALA 75 Cb 0.00 0.00 0.06 0.00 0.00 0.00 0.00 19.45 19.51 5rnt n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 5rnt s ASP 76 N 0.00 4.97 -0.21 0.00 1.01 -1.26 -2.78 116.67 118.40 5rnt s ASP 76 Ca 0.00 0.37 -0.30 0.00 0.71 0.00 0.00 52.55 53.33 5rnt s ASP 76 Cb 0.00 -1.10 0.15 0.00 1.01 0.00 0.00 42.92 42.99 5rnt s ASP 76 CO 0.00 -1.46 1.15 0.00 0.21 0.00 0.00 175.17 175.07 5rnt s ARG 77 N -5.12 0.37 -0.13 8.23 1.70 -0.15 -3.82 118.95 120.03 5rnt s ARG 77 Ca 0.59 0.07 -0.05 0.00 -0.47 0.00 0.00 55.73 55.87 5rnt s ARG 77 Cb -0.11 0.17 -0.04 0.00 -0.57 0.00 0.00 34.95 34.41 5rnt s ARG 77 CO 0.43 -0.12 0.06 0.08 -1.08 0.00 0.00 175.30 174.68 5rnt s VAL 78 N -1.16 4.81 -0.10 4.99 1.01 -0.13 -0.34 120.40 129.47 5rnt s VAL 78 Ca 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 61.98 61.96 5rnt s VAL 78 Cb -0.01 -3.10 0.03 0.00 0.00 0.00 0.00 36.38 33.30 5rnt s VAL 78 CO -0.03 0.55 -0.05 0.54 0.00 0.00 0.00 175.10 176.11 5rnt s VAL 79 N -0.40 0.81 0.00 2.92 0.11 -0.80 -2.66 120.40 120.39 5rnt s VAL 79 Ca 0.09 -0.15 0.00 0.00 -2.93 0.00 0.00 61.98 58.99 5rnt s VAL 79 Cb -0.12 -0.87 0.00 0.00 -1.53 0.00 0.00 36.38 33.86 5rnt s VAL 79 CO 0.02 0.33 0.00 2.22 -3.33 0.00 0.00 175.10 174.34 5rnt n PHE 80 N 5.00 -1.94 -3.46 1.54 -1.74 -1.23 -0.29 117.46 115.34 5rnt n PHE 80 Ca -0.11 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.78 5rnt n PHE 80 Cb 0.50 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.50 5rnt n PHE 80 CO 0.00 0.00 0.00 0.27 -0.56 0.00 0.00 176.76 176.47 5rnt n ASN 81 N -2.12 0.00 0.15 5.98 6.94 -1.15 -1.62 115.26 123.45 5rnt n ASN 81 Ca 0.00 -0.68 0.01 0.00 -0.02 0.00 0.00 54.58 53.89 5rnt n ASN 81 Cb 0.00 0.00 0.30 0.00 -2.36 0.00 0.00 39.78 37.72 5rnt n ASN 81 CO 0.00 0.00 0.00 -0.33 -1.03 0.00 0.00 177.26 175.90 5rnt h GLU 82 N 0.00 0.06 -1.91 -3.83 4.39 -1.80 -3.01 114.58 108.49 5rnt h GLU 82 Ca 0.00 -0.03 -0.70 0.00 0.34 0.00 0.00 59.36 58.97 5rnt h GLU 82 Cb 0.00 -0.00 -0.33 0.00 -0.10 0.00 0.00 28.75 28.32 5rnt h GLU 82 CO 0.00 0.47 0.32 0.09 -1.16 0.00 0.00 179.01 178.74 5rnt n ASN 83 N -4.04 6.32 -1.83 1.42 4.13 -1.26 -4.92 115.26 115.08 5rnt n ASN 83 Ca -0.02 -3.77 0.00 0.00 1.68 0.00 0.00 54.58 52.48 5rnt n ASN 83 Cb 0.45 -0.84 0.00 0.00 -1.54 0.00 0.00 39.78 37.86 5rnt n ASN 83 CO 0.00 0.00 0.00 -3.20 0.28 0.00 0.00 177.26 174.34 5rnt n ASN 84 N -0.43 -0.64 -4.79 6.41 4.05 -1.14 -4.89 115.26 113.83 5rnt n ASN 84 Ca 0.46 0.32 -0.37 0.00 0.45 0.00 0.00 54.58 55.44 5rnt n ASN 84 Cb 0.39 -0.71 -0.06 0.00 1.23 0.00 0.00 39.78 40.62 5rnt n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 5rnt s GLN 85 N -3.50 4.48 -0.19 1.20 -0.21 -1.26 -4.85 119.66 115.34 5rnt s GLN 85 Ca 0.00 1.13 -0.18 0.00 0.02 0.00 0.00 55.36 56.33 5rnt s GLN 85 Cb 0.00 -2.98 -0.03 0.00 1.00 0.00 0.00 33.01 31.00 5rnt s GLN 85 CO 0.00 0.41 0.50 -1.17 -2.12 0.00 0.00 175.29 172.91 5rnt s LEU 86 N -1.73 4.16 -0.12 2.90 0.20 -1.26 -2.93 118.68 119.90 5rnt s LEU 86 Ca 0.43 0.68 0.11 0.00 0.69 0.00 0.00 54.13 56.04 5rnt s LEU 86 Cb -0.20 -2.69 -0.24 0.00 -0.43 0.00 0.00 46.19 42.64 5rnt s LEU 86 CO 0.24 -0.15 0.36 0.00 -0.29 0.00 0.00 176.35 176.51 5rnt n ALA 87 N 4.62 1.41 0.00 5.97 0.00 0.60 -4.68 120.51 128.44 5rnt n ALA 87 Ca -0.05 -0.95 0.00 0.00 0.00 0.00 0.00 53.44 52.44 5rnt n ALA 87 Cb 0.51 -0.56 0.00 0.00 0.00 0.00 0.00 19.45 19.40 5rnt n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 5rnt n GLY 88 N 1.73 -1.88 2.78 0.00 0.00 -0.92 -4.86 105.19 102.04 5rnt n GLY 88 Ca -0.26 -1.21 -0.30 0.00 0.00 0.00 0.00 46.02 44.24 5rnt n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 5rnt s VAL 89 N -2.61 1.34 0.15 1.61 1.01 -1.26 -1.90 120.40 118.75 5rnt s VAL 89 Ca 0.00 -2.02 0.06 0.00 0.00 0.00 0.00 61.98 60.02 5rnt s VAL 89 Cb 0.00 -1.98 -0.04 0.00 0.00 0.00 0.00 36.38 34.36 5rnt s VAL 89 CO 0.00 -0.74 0.04 0.27 0.00 0.00 0.00 175.10 174.67 5rnt s ILE 90 N 1.00 4.04 -0.02 2.22 -5.25 0.53 0.92 121.20 124.64 5rnt s ILE 90 Ca 0.13 -1.21 -0.01 0.00 -0.99 0.00 0.00 60.65 58.57 5rnt s ILE 90 Cb -0.20 -3.02 0.01 0.00 2.95 0.00 0.00 42.46 42.21 5rnt s ILE 90 CO -0.13 -0.06 0.04 0.28 -1.79 0.00 0.00 174.94 173.28 5rnt s THR 91 N -1.64 -0.02 0.21 8.37 -1.32 0.13 -0.98 115.64 120.39 5rnt s THR 91 Ca 0.28 0.09 -0.10 0.00 -1.21 0.00 0.00 61.69 60.76 5rnt s THR 91 Cb -0.10 -0.07 0.15 0.00 -1.51 0.00 0.00 72.50 70.97 5rnt s THR 91 CO 0.20 0.04 1.73 0.45 -2.21 0.00 0.00 174.62 174.83 5rnt h HIS 92 N 6.61 0.33 -0.71 9.09 3.86 -1.61 -1.07 115.15 131.65 5rnt h HIS 92 Ca -0.33 0.03 -0.71 0.00 -1.16 0.00 0.00 60.37 58.19 5rnt h HIS 92 Cb 1.17 -0.06 -0.02 0.00 1.06 0.00 0.00 27.41 29.56 5rnt h HIS 92 CO 0.45 0.06 1.34 2.41 0.86 0.00 0.00 177.93 183.04 5rnt n THR 93 N -5.04 0.12 0.00 2.45 -1.04 -1.26 -0.28 114.28 109.23 5rnt n THR 93 Ca 0.09 -0.15 0.00 0.00 -2.04 0.00 0.00 64.05 61.95 5rnt n THR 93 Cb 0.29 -1.18 0.00 0.00 -1.82 0.00 0.00 70.33 67.62 5rnt n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 5rnt n GLY 94 N 6.73 2.96 3.89 3.41 0.00 -1.26 -4.71 105.19 116.20 5rnt n GLY 94 Ca 0.45 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.27 5rnt n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 5rnt s ALA 95 N -2.82 4.09 0.06 4.61 0.00 0.61 -5.06 121.76 123.24 5rnt s ALA 95 Ca 0.00 -1.84 0.00 0.00 0.00 0.00 0.00 51.96 50.12 5rnt s ALA 95 Cb 0.00 -1.10 -0.04 0.00 0.00 0.00 0.00 23.12 21.99 5rnt s ALA 95 CO 0.00 -0.20 0.19 -1.54 0.00 0.00 0.00 175.76 174.21 5rnt s SER 96 N -4.14 6.27 0.73 0.00 1.04 -1.26 -4.71 113.70 111.63 5rnt s SER 96 Ca 0.48 0.24 0.00 0.00 0.48 0.00 0.00 55.95 57.16 5rnt s SER 96 Cb -0.04 -1.91 0.00 0.00 0.10 0.00 0.00 66.02 64.17 5rnt s SER 96 CO 0.28 0.18 0.00 0.61 0.98 0.00 0.00 173.24 175.29 5rnt n GLY 97 N 0.36 1.61 2.50 7.32 0.00 -1.26 -2.78 105.19 112.94 5rnt n GLY 97 Ca -0.06 -0.53 -0.14 0.00 0.00 0.00 0.00 46.02 45.30 5rnt n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 5rnt n ASN 98 N 7.05 3.11 -4.44 1.61 4.13 -1.26 -5.06 115.26 120.40 5rnt n ASN 98 Ca 0.00 -2.98 -0.27 0.00 1.68 0.00 0.00 54.58 53.01 5rnt n ASN 98 Cb 0.00 -0.45 0.14 0.00 -1.54 0.00 0.00 39.78 37.94 5rnt n ASN 98 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 5rnt s ASN 99 N -3.56 3.80 -0.02 6.41 0.02 -1.12 -5.03 114.94 115.45 5rnt s ASN 99 Ca 0.38 0.05 -0.07 0.00 -1.02 0.00 0.00 52.86 52.19 5rnt s ASN 99 Cb 0.39 -0.29 0.01 0.00 0.02 0.00 0.00 41.25 41.38 5rnt s ASN 99 CO -0.03 -2.26 0.16 -0.36 0.02 0.00 0.00 177.10 174.63 5rnt s PHE 100 N -3.52 -0.05 0.07 2.20 0.08 -1.26 -3.79 117.98 111.71 5rnt s PHE 100 Ca 0.69 0.09 0.06 0.00 0.12 0.00 0.00 56.93 57.89 5rnt s PHE 100 Cb -0.05 -0.00 -0.03 0.00 -0.57 0.00 0.00 43.02 42.37 5rnt s PHE 100 CO 0.49 -0.23 -0.16 0.14 -0.10 0.00 0.00 175.22 175.35 5rnt s VAL 101 N -0.89 1.32 0.61 -0.44 -7.23 -0.40 -4.81 120.40 108.55 5rnt s VAL 101 Ca -0.10 -1.27 -0.17 0.00 -1.81 0.00 0.00 61.98 58.63 5rnt s VAL 101 Cb -0.05 -1.21 -0.02 0.00 0.56 0.00 0.00 36.38 35.65 5rnt s VAL 101 CO 0.01 -0.08 1.15 -0.70 -0.31 0.00 0.00 175.10 175.18 5rnt s GLU 102 N -1.55 2.95 -0.41 4.82 -6.30 -1.26 0.22 118.70 117.16 5rnt s GLU 102 Ca 0.02 1.60 -0.20 0.00 -2.50 0.00 0.00 54.97 53.90 5rnt s GLU 102 Cb -0.09 -1.95 0.02 0.00 0.00 0.00 0.00 34.13 32.10 5rnt s GLU 102 CO 0.02 -1.17 0.59 0.00 0.02 0.00 0.00 175.26 174.72