#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4rnt h ASP 3 N 7.24 -0.59 -4.42 0.00 3.32 -1.72 -3.42 116.42 116.83 4rnt h ASP 3 Ca -0.36 0.06 -0.60 0.00 0.02 0.00 0.00 57.03 56.15 4rnt h ASP 3 Cb 1.16 0.21 -0.30 0.00 0.22 0.00 0.00 39.33 40.62 4rnt h ASP 3 CO 0.46 -0.31 -0.85 -0.31 -1.72 0.00 0.00 179.24 176.50 4rnt s TYR 4 N -6.09 1.84 -0.17 4.55 2.02 0.12 -4.96 117.35 114.65 4rnt s TYR 4 Ca -0.15 -0.35 0.01 0.00 -0.37 0.00 0.00 57.07 56.21 4rnt s TYR 4 Cb 0.07 -1.18 0.03 0.00 -0.40 0.00 0.00 41.96 40.48 4rnt s TYR 4 CO 0.65 -0.03 -0.15 -0.08 -1.57 0.00 0.00 175.55 174.37 4rnt s THR 5 N -0.48 1.75 -0.81 -0.71 -1.32 -1.26 -0.40 115.64 112.40 4rnt s THR 5 Ca 0.08 -0.84 -0.01 0.00 -1.21 0.00 0.00 61.69 59.70 4rnt s THR 5 Cb -0.08 -1.67 0.20 0.00 -1.51 0.00 0.00 72.50 69.44 4rnt s THR 5 CO -0.01 0.40 0.67 0.00 -2.21 0.00 0.00 174.62 173.47 4rnt n GLY 7 N 2.57 1.71 0.08 0.00 0.00 -1.26 -2.13 105.19 106.15 4rnt n GLY 7 Ca 0.18 -0.17 0.03 0.00 0.00 0.00 0.00 46.02 46.06 4rnt n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 4rnt n SER 8 N 10.25 0.52 -4.77 1.61 7.64 -1.26 -4.93 113.62 122.68 4rnt n SER 8 Ca 0.00 0.22 -0.38 0.00 1.01 0.00 0.00 58.87 59.72 4rnt n SER 8 Cb 0.00 0.78 -0.04 0.00 -1.01 0.00 0.00 64.21 63.94 4rnt n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 4rnt s ASN 9 N -5.36 6.94 -0.34 6.43 0.01 -0.91 -5.05 114.94 116.66 4rnt s ASN 9 Ca -0.05 2.15 -0.03 0.00 -0.71 0.00 0.00 52.86 54.22 4rnt s ASN 9 Cb 0.10 -2.60 0.06 0.00 0.41 0.00 0.00 41.25 39.21 4rnt s ASN 9 CO 0.83 -0.37 0.07 0.00 -1.51 0.00 0.00 177.10 176.13 4rnt s TYR 11 N 1.26 2.05 0.25 0.00 1.51 0.46 -4.99 117.35 117.90 4rnt s TYR 11 Ca -0.01 -0.40 0.02 0.00 -1.01 0.00 0.00 57.07 55.68 4rnt s TYR 11 Cb -0.20 -1.32 -0.03 0.00 -0.11 0.00 0.00 41.96 40.29 4rnt s TYR 11 CO -0.01 -0.04 0.41 -1.54 -1.11 0.00 0.00 175.55 173.26 4rnt s SER 12 N -0.52 6.33 0.65 2.29 1.04 -1.26 0.10 113.70 122.33 4rnt s SER 12 Ca 0.08 0.25 0.32 0.00 0.48 0.00 0.00 55.95 57.08 4rnt s SER 12 Cb -0.09 -1.94 1.76 0.00 0.10 0.00 0.00 66.02 65.85 4rnt s SER 12 CO -0.01 -0.11 2.03 0.28 0.98 0.00 0.00 173.24 176.41 4rnt h SER 13 N 1.34 0.00 0.16 7.02 0.02 -1.98 0.40 113.55 120.51 4rnt h SER 13 Ca -0.50 0.00 -0.20 0.00 -0.84 0.00 0.00 61.79 60.25 4rnt h SER 13 Cb 1.22 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.76 4rnt h SER 13 CO 0.63 0.00 -0.77 0.28 -1.14 0.00 0.00 176.83 175.84 4rnt h SER 14 N 0.00 0.61 -0.06 3.07 0.02 -1.98 -1.03 113.55 114.18 4rnt h SER 14 Ca 0.04 -0.41 -0.00 0.00 -0.84 0.00 0.00 61.79 60.58 4rnt h SER 14 Cb 0.58 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.94 4rnt h SER 14 CO -0.00 1.17 0.03 0.44 -1.14 0.00 0.00 176.83 177.33 4rnt h ASP 15 N 0.34 0.08 -0.58 3.07 3.32 -0.60 0.86 116.42 122.92 4rnt h ASP 15 Ca -0.04 -0.09 -0.03 0.00 0.02 0.00 0.00 57.03 56.89 4rnt h ASP 15 Cb 1.36 -0.02 -0.03 0.00 0.22 0.00 0.00 39.33 40.87 4rnt h ASP 15 CO 0.14 0.15 0.26 0.58 -1.72 0.00 0.00 179.24 178.65 4rnt h VAL 16 N 0.00 1.22 -0.02 -1.35 2.07 -1.48 -0.99 116.25 115.70 4rnt h VAL 16 Ca 0.02 -0.64 -0.22 0.00 0.82 0.00 0.00 66.70 66.68 4rnt h VAL 16 Cb 0.09 0.56 0.00 0.00 -1.52 0.00 0.00 31.29 30.43 4rnt h VAL 16 CO -0.00 0.25 -0.91 -1.28 0.02 0.00 0.00 177.57 175.65 4rnt h SER 17 N 0.79 0.58 -0.27 0.57 0.87 -1.06 0.10 113.55 115.13 4rnt h SER 17 Ca 0.20 -0.45 -0.02 0.00 -1.23 0.00 0.00 61.79 60.28 4rnt h SER 17 Cb 0.16 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 4rnt h SER 17 CO -0.02 1.24 0.07 0.74 -0.53 0.00 0.00 176.83 178.33 4rnt h THR 18 N 0.27 1.21 -0.66 2.23 2.02 -0.62 -1.14 112.91 116.23 4rnt h THR 18 Ca -0.07 -0.67 -0.07 0.00 0.77 0.00 0.00 66.41 66.36 4rnt h THR 18 Cb 1.53 1.15 -0.03 0.00 -1.74 0.00 0.00 68.15 69.07 4rnt h THR 18 CO 0.16 0.22 0.12 0.00 0.37 0.00 0.00 175.52 176.39 4rnt h ALA 19 N 0.90 0.87 -0.18 6.16 0.00 -1.19 -3.16 119.26 122.66 4rnt h ALA 19 Ca 0.08 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 4rnt h ALA 19 Cb 0.27 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 4rnt h ALA 19 CO -0.00 0.63 -0.04 0.37 0.00 0.00 0.00 179.25 180.21 4rnt h GLN 20 N 1.00 0.34 -0.49 0.00 4.15 -0.67 -2.98 115.11 116.45 4rnt h GLN 20 Ca 0.20 -0.13 0.02 0.00 0.77 0.00 0.00 58.65 59.52 4rnt h GLN 20 Cb 0.42 -0.02 -0.03 0.00 0.21 0.00 0.00 27.48 28.06 4rnt h GLN 20 CO 0.01 0.60 0.30 0.00 -1.93 0.00 0.00 178.83 177.80 4rnt h ALA 21 N 0.73 0.63 -0.71 3.38 0.00 -1.27 0.20 119.26 122.22 4rnt h ALA 21 Ca 0.05 -0.01 0.08 0.00 0.00 0.00 0.00 54.91 55.02 4rnt h ALA 21 Cb 0.47 -0.14 -0.06 0.00 0.00 0.00 0.00 17.79 18.05 4rnt h ALA 21 CO 0.02 -0.00 0.39 0.00 0.00 0.00 0.00 179.25 179.65 4rnt h ALA 22 N 1.22 0.98 0.19 0.00 0.00 -1.56 0.33 119.26 120.41 4rnt h ALA 22 Ca 0.20 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 4rnt h ALA 22 Cb 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.70 4rnt h ALA 22 CO -0.09 0.03 -0.09 0.78 0.00 0.00 0.00 179.25 179.88 4rnt h GLY 23 N 0.68 -0.26 1.30 0.00 0.00 -1.44 -2.58 103.07 100.77 4rnt h GLY 23 Ca 0.33 0.10 -0.04 0.00 0.00 0.00 0.00 47.33 47.72 4rnt h GLY 23 CO -0.22 -0.10 0.19 -1.82 0.00 0.00 0.00 176.54 174.59 4rnt h TYR 24 N -0.26 0.90 -0.80 5.60 5.03 -0.42 -2.99 116.97 124.03 4rnt h TYR 24 Ca -0.03 -0.07 -0.01 0.00 2.58 0.00 0.00 58.73 61.20 4rnt h TYR 24 Cb 0.19 -0.27 -0.04 0.00 1.55 0.00 0.00 36.73 38.16 4rnt h TYR 24 CO 0.17 0.72 0.46 -0.22 -1.32 0.00 0.00 178.16 177.98 4rnt h LYS 25 N 0.86 1.11 -0.20 1.82 3.64 -0.31 -0.61 116.57 122.88 4rnt h LYS 25 Ca 0.20 -0.12 -0.03 0.00 -1.27 0.00 0.00 60.65 59.43 4rnt h LYS 25 Cb 0.24 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 31.83 4rnt h LYS 25 CO -0.01 0.80 0.01 -0.07 -2.27 0.00 0.00 179.45 177.91 4rnt h LEU 26 N 1.11 0.34 -0.32 5.20 3.38 -1.38 -2.55 115.31 121.09 4rnt h LEU 26 Ca 0.29 -0.29 0.06 0.00 0.09 0.00 0.00 57.88 58.02 4rnt h LEU 26 Cb -0.00 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.60 4rnt h LEU 26 CO -0.05 0.55 -0.01 -0.74 0.09 0.00 0.00 178.44 178.28 4rnt h HIS 27 N 0.12 -0.04 0.00 1.13 2.76 -1.32 -0.94 115.15 116.86 4rnt h HIS 27 Ca 0.06 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.25 4rnt h HIS 27 Cb 0.37 0.07 0.00 0.00 1.55 0.00 0.00 27.41 29.40 4rnt h HIS 27 CO 0.03 -0.07 0.00 0.93 -1.30 0.00 0.00 177.93 177.52 4rnt h GLU 28 N 0.08 0.00 -0.03 5.26 5.08 -1.00 -2.65 114.58 121.31 4rnt h GLU 28 Ca 0.16 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 4rnt h GLU 28 Cb 0.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.47 4rnt h GLU 28 CO -0.27 0.00 0.00 -0.25 -1.00 0.00 0.00 179.01 177.49 4rnt n ASP 29 N -2.74 2.27 -2.60 1.42 9.92 -0.55 -4.93 116.55 119.36 4rnt n ASP 29 Ca -0.00 -1.76 -0.21 0.00 -0.53 0.00 0.00 54.79 52.29 4rnt n ASP 29 Cb 0.19 -0.00 0.01 0.00 -0.64 0.00 0.00 41.12 40.67 4rnt n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 4rnt n GLY 30 N 1.27 -0.50 3.59 0.44 0.00 -0.47 -4.96 105.19 104.55 4rnt n GLY 30 Ca 0.16 0.04 -0.27 0.00 0.00 0.00 0.00 46.02 45.95 4rnt n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 4rnt s GLU 31 N -5.27 1.91 0.16 1.61 2.02 -0.70 -5.05 118.70 113.39 4rnt s GLU 31 Ca 0.10 -2.05 -0.13 0.00 0.02 0.00 0.00 54.97 52.91 4rnt s GLU 31 Cb -0.05 -1.64 0.01 0.00 0.10 0.00 0.00 34.13 32.55 4rnt s GLU 31 CO 0.13 0.01 0.38 0.99 0.02 0.00 0.00 175.26 176.78 4rnt s THR 32 N -2.69 0.06 0.01 3.63 2.01 -1.26 -4.13 115.64 113.26 4rnt s THR 32 Ca 0.34 -1.06 0.02 0.00 0.31 0.00 0.00 61.69 61.30 4rnt s THR 32 Cb 0.08 -1.63 -0.01 0.00 0.01 0.00 0.00 72.50 70.95 4rnt s THR 32 CO 0.17 -0.26 -0.06 0.54 -0.69 0.00 0.00 174.62 174.32 4rnt s VAL 33 N -3.91 0.45 0.00 3.82 0.11 -0.35 -4.91 120.40 115.61 4rnt s VAL 33 Ca 0.12 -0.41 0.00 0.00 -2.93 0.00 0.00 61.98 58.76 4rnt s VAL 33 Cb 0.02 -0.41 0.00 0.00 -1.53 0.00 0.00 36.38 34.45 4rnt s VAL 33 CO -0.03 0.02 0.00 0.61 -3.33 0.00 0.00 175.10 172.36 4rnt n GLY 34 N 2.64 -1.84 0.44 6.54 0.00 -1.26 -1.97 105.19 109.73 4rnt n GLY 34 Ca -0.15 -1.51 0.25 0.00 0.00 0.00 0.00 46.02 44.61 4rnt n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 4rnt h SER 35 N 0.00 0.21 -0.49 1.61 0.02 -1.98 -0.40 113.55 112.53 4rnt h SER 35 Ca 0.00 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.98 4rnt h SER 35 Cb 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.53 4rnt h SER 35 CO 0.00 0.07 0.00 -3.20 -1.14 0.00 0.00 176.83 172.56 4rnt n ASN 36 N -4.40 3.88 -3.11 3.07 5.15 -1.26 -5.05 115.26 113.54 4rnt n ASN 36 Ca 0.21 -2.34 -0.11 0.00 -0.60 0.00 0.00 54.58 51.74 4rnt n ASN 36 Cb 0.90 -0.44 0.01 0.00 -0.53 0.00 0.00 39.78 39.72 4rnt n ASN 36 CO 0.00 0.00 0.00 -1.20 1.40 0.00 0.00 177.26 177.46 4rnt n SER 37 N 0.68 -5.84 -4.93 1.20 7.64 -0.16 -4.96 113.62 107.26 4rnt n SER 37 Ca 0.20 0.22 -0.29 0.00 1.01 0.00 0.00 58.87 60.02 4rnt n SER 37 Cb 0.70 -1.47 -0.04 0.00 -1.01 0.00 0.00 64.21 62.39 4rnt n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 4rnt s TYR 38 N -1.05 3.50 0.71 1.43 2.02 -0.83 -4.02 117.35 119.10 4rnt s TYR 38 Ca 0.10 0.20 -0.11 0.00 -0.37 0.00 0.00 57.07 56.89 4rnt s TYR 38 Cb -0.01 -1.73 0.02 0.00 -0.40 0.00 0.00 41.96 39.84 4rnt s TYR 38 CO 0.23 0.54 1.07 -1.25 -1.57 0.00 0.00 175.55 174.58 4rnt s PRO 39 N -2.89 2.82 0.18 -1.71 0.04 -1.26 -1.21 135.00 130.97 4rnt s PRO 39 Ca 0.35 0.69 -0.09 0.00 0.04 0.00 0.00 61.00 61.99 4rnt s PRO 39 Cb -0.12 -2.00 -0.01 0.00 0.04 0.00 0.00 34.50 32.41 4rnt s PRO 39 CO 0.28 -1.11 0.32 -3.38 0.04 0.00 0.00 177.00 173.14 4rnt s HIS 40 N -3.19 0.42 0.30 0.56 -3.43 -1.09 -4.94 115.29 103.91 4rnt s HIS 40 Ca 0.58 -0.77 -0.30 0.00 -0.80 0.00 0.00 55.06 53.77 4rnt s HIS 40 Cb -0.13 -0.03 -0.12 0.00 -1.43 0.00 0.00 32.58 30.87 4rnt s HIS 40 CO 0.54 -0.77 1.52 1.63 -2.00 0.00 0.00 174.74 175.66 4rnt n LYS 41 N -0.25 2.51 -3.90 -0.38 4.76 -1.26 -0.86 118.16 118.77 4rnt n LYS 41 Ca -0.06 0.89 -0.35 0.00 -2.87 0.00 0.00 58.31 55.92 4rnt n LYS 41 Cb 0.63 -2.62 -0.09 0.00 -1.84 0.00 0.00 35.03 31.11 4rnt n LYS 41 CO 0.00 0.00 0.00 -0.47 -1.37 0.00 0.00 177.40 175.56 4rnt s TYR 42 N -0.23 3.35 -0.17 2.13 6.14 0.12 -4.77 117.35 123.91 4rnt s TYR 42 Ca 0.63 0.23 -0.11 0.00 0.64 0.00 0.00 57.07 58.46 4rnt s TYR 42 Cb -0.53 -2.08 -0.22 0.00 0.42 0.00 0.00 41.96 39.55 4rnt s TYR 42 CO 0.52 0.29 0.20 0.09 0.64 0.00 0.00 175.55 177.29 4rnt n ASN 43 N 3.29 2.02 -0.90 4.32 5.03 -1.26 -4.33 115.26 123.43 4rnt n ASN 43 Ca -0.17 0.24 0.00 0.00 0.87 0.00 0.00 54.58 55.52 4rnt n ASN 43 Cb 0.52 -0.84 0.00 0.00 -1.02 0.00 0.00 39.78 38.44 4rnt n ASN 43 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 4rnt n ASN 44 N -3.79 -1.94 0.05 6.41 5.15 -1.26 -4.93 115.26 114.95 4rnt n ASN 44 Ca -0.35 0.00 0.12 0.00 -0.60 0.00 0.00 54.58 53.75 4rnt n ASN 44 Cb 0.93 -0.48 0.19 0.00 -0.53 0.00 0.00 39.78 39.88 4rnt n ASN 44 CO 0.00 0.00 0.00 -1.22 1.40 0.00 0.00 177.26 177.44 4rnt n TYR 45 N -1.18 0.43 0.08 1.20 4.01 -1.26 -3.36 117.16 117.07 4rnt n TYR 45 Ca 0.00 0.12 -0.10 0.00 -0.16 0.00 0.00 57.90 57.77 4rnt n TYR 45 Cb 0.48 -0.57 -0.12 0.00 -0.31 0.00 0.00 39.34 38.83 4rnt n TYR 45 CO 0.00 0.00 0.00 0.93 -0.46 0.00 0.00 176.86 177.33 4rnt h GLU 46 N 0.00 0.09 -2.16 -0.72 3.07 -1.92 -3.48 114.58 109.45 4rnt h GLU 46 Ca 0.00 -0.15 -0.07 0.00 -0.50 0.00 0.00 59.36 58.63 4rnt h GLU 46 Cb 0.69 0.06 0.03 0.00 -0.84 0.00 0.00 28.75 28.69 4rnt h GLU 46 CO 0.00 1.07 -0.14 0.41 -1.40 0.00 0.00 179.01 178.95 4rnt n GLY 47 N 1.39 0.56 3.76 -3.84 0.00 -1.21 -5.03 105.19 100.81 4rnt n GLY 47 Ca -0.03 -0.46 -0.39 0.00 0.00 0.00 0.00 46.02 45.14 4rnt n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 4rnt s PHE 48 N -3.06 2.43 -1.38 1.61 0.08 -1.26 -4.93 117.98 111.46 4rnt s PHE 48 Ca 0.08 1.32 -0.07 0.00 0.12 0.00 0.00 56.93 58.38 4rnt s PHE 48 Cb -0.03 -3.85 0.08 0.00 -0.57 0.00 0.00 43.02 38.65 4rnt s PHE 48 CO 0.14 -2.84 2.45 -0.25 -0.10 0.00 0.00 175.22 174.62 4rnt n ASP 49 N -0.48 7.88 -4.65 1.36 8.00 -1.26 -4.96 116.55 122.45 4rnt n ASP 49 Ca 0.07 -3.03 -0.43 0.00 0.71 0.00 0.00 54.79 52.11 4rnt n ASP 49 Cb 0.43 -1.41 -0.02 0.00 -0.02 0.00 0.00 41.12 40.10 4rnt n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 4rnt s PHE 50 N -0.34 2.37 -2.08 1.24 0.08 -1.26 -4.92 117.98 113.06 4rnt s PHE 50 Ca 0.56 0.63 0.29 0.00 0.12 0.00 0.00 56.93 58.53 4rnt s PHE 50 Cb 0.18 -3.81 1.19 0.00 -0.57 0.00 0.00 43.02 40.01 4rnt s PHE 50 CO -0.08 -2.65 1.83 -1.13 -0.10 0.00 0.00 175.22 173.09 4rnt n SER 51 N 7.44 0.91 -4.90 1.36 3.41 -1.26 -4.82 113.62 115.76 4rnt n SER 51 Ca 0.16 -1.08 -0.30 0.00 -0.26 0.00 0.00 58.87 57.39 4rnt n SER 51 Cb 0.45 0.00 -0.04 0.00 -0.26 0.00 0.00 64.21 64.36 4rnt n SER 51 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 4rnt s VAL 52 N -2.20 5.02 0.67 -3.33 0.11 -1.26 -5.07 120.40 114.34 4rnt s VAL 52 Ca 0.35 0.14 -0.13 0.00 -2.93 0.00 0.00 61.98 59.41 4rnt s VAL 52 Cb 0.21 -3.70 0.01 0.00 -1.53 0.00 0.00 36.38 31.37 4rnt s VAL 52 CO 0.41 -0.23 1.08 -0.94 -3.33 0.00 0.00 175.10 172.09 4rnt s SER 53 N -2.91 5.19 0.58 3.54 1.04 -1.26 -5.04 113.70 114.83 4rnt s SER 53 Ca 0.44 1.85 -0.01 0.00 0.48 0.00 0.00 55.95 58.71 4rnt s SER 53 Cb -0.11 -2.53 0.04 0.00 0.10 0.00 0.00 66.02 63.52 4rnt s SER 53 CO 0.27 -1.57 0.83 -0.94 0.98 0.00 0.00 173.24 172.81 4rnt s SER 54 N -3.03 5.23 0.58 7.02 1.04 -1.26 -4.72 113.70 118.56 4rnt s SER 54 Ca 0.63 0.16 -0.15 0.00 0.48 0.00 0.00 55.95 57.07 4rnt s SER 54 Cb -0.17 -1.02 -0.04 0.00 0.10 0.00 0.00 66.02 64.88 4rnt s SER 54 CO 0.46 -1.21 1.04 -2.16 0.98 0.00 0.00 173.24 172.34 4rnt s PRO 55 N -4.87 3.47 -0.01 4.02 0.04 -1.26 -4.90 135.00 131.48 4rnt s PRO 55 Ca 0.57 1.08 -0.02 0.00 0.04 0.00 0.00 61.00 62.67 4rnt s PRO 55 Cb -0.10 -2.06 -0.04 0.00 0.04 0.00 0.00 34.50 32.34 4rnt s PRO 55 CO 0.40 -0.68 0.15 0.71 0.04 0.00 0.00 177.00 177.62 4rnt s TYR 56 N -2.60 3.46 0.13 0.56 2.02 -1.26 -3.57 117.35 116.09 4rnt s TYR 56 Ca 0.61 0.31 0.06 0.00 -0.37 0.00 0.00 57.07 57.69 4rnt s TYR 56 Cb -0.14 -1.80 -0.04 0.00 -0.40 0.00 0.00 41.96 39.58 4rnt s TYR 56 CO 0.38 0.62 -0.15 0.71 -1.57 0.00 0.00 175.55 175.54 4rnt s TYR 57 N -1.26 1.48 0.06 2.71 2.02 0.11 0.12 117.35 122.60 4rnt s TYR 57 Ca 0.25 -0.54 0.08 0.00 -0.37 0.00 0.00 57.07 56.49 4rnt s TYR 57 Cb -0.12 -0.77 -0.03 0.00 -0.40 0.00 0.00 41.96 40.64 4rnt s TYR 57 CO 0.16 0.18 -0.22 -1.83 -1.57 0.00 0.00 175.55 172.27 4rnt s GLU 58 N -2.68 1.42 -0.05 -0.62 -1.05 -0.04 -1.60 118.70 114.08 4rnt s GLU 58 Ca 0.10 -1.05 -0.03 0.00 -0.15 0.00 0.00 54.97 53.84 4rnt s GLU 58 Cb -0.05 -1.61 0.03 0.00 -0.44 0.00 0.00 34.13 32.06 4rnt s GLU 58 CO 0.04 0.40 0.11 -0.46 0.95 0.00 0.00 175.26 176.30 4rnt s TRP 59 N -0.89 -0.12 0.40 4.83 -0.11 -0.49 -2.67 118.94 119.89 4rnt s TRP 59 Ca 0.09 0.36 -0.27 0.00 1.22 0.00 0.00 56.10 57.50 4rnt s TRP 59 Cb -0.09 -0.07 -0.10 0.00 -1.50 0.00 0.00 33.47 31.70 4rnt s TRP 59 CO 0.03 -0.12 1.42 -2.30 -4.62 0.00 0.00 176.95 171.36 4rnt n PRO 60 N 3.84 2.40 -4.49 5.86 -0.02 -1.26 -0.03 135.00 141.29 4rnt n PRO 60 Ca -0.22 0.84 -0.30 0.00 -2.02 0.00 0.00 63.50 61.81 4rnt n PRO 60 Cb 0.54 -2.58 -0.17 0.00 -0.02 0.00 0.00 33.50 31.27 4rnt n PRO 60 CO 0.00 0.00 0.00 -1.50 1.98 0.00 0.00 175.50 175.98 4rnt s ILE 61 N -1.14 1.65 -0.10 4.25 2.07 -1.08 -4.55 121.20 122.29 4rnt s ILE 61 Ca 0.57 -0.73 -0.03 0.00 -1.41 0.00 0.00 60.65 59.05 4rnt s ILE 61 Cb -0.49 -1.49 -0.03 0.00 0.13 0.00 0.00 42.46 40.58 4rnt s ILE 61 CO 0.61 0.47 0.01 -0.76 -1.91 0.00 0.00 174.94 173.37 4rnt s LEU 62 N 0.96 3.63 0.52 8.50 1.43 -1.26 -4.53 118.68 127.94 4rnt s LEU 62 Ca -0.06 0.14 0.35 0.00 -1.03 0.00 0.00 54.13 53.53 4rnt s LEU 62 Cb -0.15 -1.85 1.77 0.00 0.03 0.00 0.00 46.19 45.99 4rnt s LEU 62 CO -0.02 0.35 2.06 0.77 0.23 0.00 0.00 176.35 179.74 4rnt h SER 63 N 5.39 0.00 1.36 2.29 4.64 -1.97 -0.54 113.55 124.72 4rnt h SER 63 Ca -0.48 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.77 4rnt h SER 63 Cb 1.19 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.27 4rnt h SER 63 CO 0.57 0.00 -0.29 0.77 -0.87 0.00 0.00 176.83 177.00 4rnt h SER 64 N 0.00 0.00 0.00 4.97 4.64 -2.01 -3.47 113.55 117.68 4rnt h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 4rnt h SER 64 Cb 0.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.25 4rnt h SER 64 CO 0.00 0.29 0.00 0.61 -0.87 0.00 0.00 176.83 176.86 4rnt n GLY 65 N 0.76 0.74 3.92 -0.77 0.00 -0.21 -5.05 105.19 104.57 4rnt n GLY 65 Ca 0.02 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.77 4rnt n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 4rnt s ASP 66 N -2.54 6.37 -0.12 1.61 -0.00 -1.26 -5.02 116.67 115.71 4rnt s ASP 66 Ca 0.00 0.63 -0.22 0.00 -0.00 0.00 0.00 52.55 52.96 4rnt s ASP 66 Cb 0.00 -2.11 -0.03 0.00 -0.00 0.00 0.00 42.92 40.78 4rnt s ASP 66 CO 0.00 -0.26 0.65 -0.69 -0.00 0.00 0.00 175.17 174.87 4rnt s VAL 67 N -2.21 5.05 0.15 -1.27 1.01 -1.26 -4.06 120.40 117.80 4rnt s VAL 67 Ca 0.43 1.30 -0.34 0.00 0.00 0.00 0.00 61.98 63.37 4rnt s VAL 67 Cb -0.10 -3.98 -0.13 0.00 0.00 0.00 0.00 36.38 32.16 4rnt s VAL 67 CO 0.33 0.20 1.63 0.00 0.00 0.00 0.00 175.10 177.26 4rnt n TYR 68 N 4.26 2.36 -1.80 5.22 4.19 -1.26 -4.92 117.16 125.20 4rnt n TYR 68 Ca -0.02 0.20 0.03 0.00 3.31 0.00 0.00 57.90 61.43 4rnt n TYR 68 Cb 0.51 -2.58 0.05 0.00 0.49 0.00 0.00 39.34 37.81 4rnt n TYR 68 CO 0.00 0.00 0.00 -1.13 0.91 0.00 0.00 176.86 176.64 4rnt n SER 69 N 3.79 0.77 0.00 2.98 3.41 -1.26 -5.05 113.62 118.27 4rnt n SER 69 Ca 0.17 -2.36 0.00 0.00 -0.26 0.00 0.00 58.87 56.42 4rnt n SER 69 Cb 0.30 -0.28 0.00 0.00 -0.26 0.00 0.00 64.21 63.97 4rnt n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 4rnt n GLY 70 N -0.36 2.52 2.52 5.00 0.00 -1.26 -4.70 105.19 108.91 4rnt n GLY 70 Ca 0.06 -2.04 0.00 0.00 0.00 0.00 0.00 46.02 44.03 4rnt n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 4rnt n GLY 71 N -0.13 -1.78 3.58 -0.02 0.00 -1.26 -4.88 105.19 100.71 4rnt n GLY 71 Ca 0.00 -1.77 -0.50 0.00 0.00 0.00 0.00 46.02 43.75 4rnt n GLY 71 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 4rnt n SER 72 N 0.07 2.77 0.21 1.61 2.88 -1.26 -4.87 113.62 115.03 4rnt n SER 72 Ca 0.00 0.65 0.07 0.00 -1.33 0.00 0.00 58.87 58.26 4rnt n SER 72 Cb 0.00 -1.33 0.46 0.00 -0.75 0.00 0.00 64.21 62.59 4rnt n SER 72 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 4rnt h PRO 73 N 11.12 0.00 0.00 -1.46 0.13 -2.00 -3.50 132.00 136.29 4rnt h PRO 73 Ca -0.38 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.75 4rnt h PRO 73 Cb 1.29 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.42 4rnt h PRO 73 CO 0.98 0.29 0.00 0.41 -0.23 0.00 0.00 178.00 179.45 4rnt n GLY 74 N -0.23 -0.95 0.05 1.56 0.00 -1.26 -4.53 105.19 99.84 4rnt n GLY 74 Ca -0.01 -1.66 0.10 0.00 0.00 0.00 0.00 46.02 44.45 4rnt n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4rnt n ALA 75 N -0.92 4.44 -2.70 4.61 0.00 -1.26 -4.99 120.51 119.69 4rnt n ALA 75 Ca 0.00 -0.56 -0.35 0.00 0.00 0.00 0.00 53.44 52.53 4rnt n ALA 75 Cb 0.00 -0.83 -0.05 0.00 0.00 0.00 0.00 19.45 18.56 4rnt n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 4rnt s ASP 76 N -2.94 6.54 0.15 0.00 1.01 -1.26 0.21 116.67 120.38 4rnt s ASP 76 Ca 0.10 0.64 -0.03 0.00 0.71 0.00 0.00 52.55 53.96 4rnt s ASP 76 Cb 0.16 -2.12 -0.03 0.00 1.01 0.00 0.00 42.92 41.95 4rnt s ASP 76 CO 0.81 0.22 0.14 -0.13 0.21 0.00 0.00 175.17 176.42 4rnt s ARG 77 N -1.83 1.05 0.04 8.23 1.81 0.23 -2.64 118.95 125.84 4rnt s ARG 77 Ca 0.30 -1.39 0.04 0.00 -1.72 0.00 0.00 55.73 52.95 4rnt s ARG 77 Cb -0.13 0.29 -0.04 0.00 -0.45 0.00 0.00 34.95 34.62 4rnt s ARG 77 CO 0.17 -0.34 -0.06 0.08 -0.68 0.00 0.00 175.30 174.48 4rnt s VAL 78 N -4.04 3.70 -0.11 3.52 1.01 0.96 -2.54 120.40 122.90 4rnt s VAL 78 Ca 0.25 -0.88 0.01 0.00 0.00 0.00 0.00 61.98 61.36 4rnt s VAL 78 Cb 0.06 -2.66 0.02 0.00 0.00 0.00 0.00 36.38 33.79 4rnt s VAL 78 CO 0.03 0.30 -0.14 -0.69 0.00 0.00 0.00 175.10 174.60 4rnt s VAL 79 N -1.09 1.45 0.07 2.92 1.01 -0.65 -1.40 120.40 122.70 4rnt s VAL 79 Ca 0.19 -0.60 0.02 0.00 0.00 0.00 0.00 61.98 61.59 4rnt s VAL 79 Cb -0.11 -1.34 -0.03 0.00 0.00 0.00 0.00 36.38 34.90 4rnt s VAL 79 CO 0.11 0.43 -0.07 0.72 0.00 0.00 0.00 175.10 176.29 4rnt s PHE 80 N 1.10 0.72 0.00 5.22 -0.71 -0.62 -0.16 117.98 123.52 4rnt s PHE 80 Ca -0.04 -0.73 0.00 0.00 -1.04 0.00 0.00 56.93 55.12 4rnt s PHE 80 Cb -0.14 -0.43 0.00 0.00 -1.21 0.00 0.00 43.02 41.23 4rnt s PHE 80 CO -0.03 -0.15 0.00 0.27 -1.34 0.00 0.00 175.22 173.97 4rnt n ASN 81 N 0.71 0.03 0.25 1.98 0.23 -0.78 0.07 115.26 117.75 4rnt n ASN 81 Ca -0.18 -0.24 0.15 0.00 -0.53 0.00 0.00 54.58 53.78 4rnt n ASN 81 Cb 0.58 0.00 0.44 0.00 -2.08 0.00 0.00 39.78 38.72 4rnt n ASN 81 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 4rnt h GLU 82 N 0.00 0.00 -0.09 -3.83 5.08 -1.85 -2.74 114.58 111.15 4rnt h GLU 82 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 4rnt h GLU 82 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 4rnt h GLU 82 CO 0.00 0.01 0.00 0.09 -1.00 0.00 0.00 179.01 178.11 4rnt n ASN 83 N -3.11 1.94 -2.96 1.42 5.03 -1.26 -4.89 115.26 111.44 4rnt n ASN 83 Ca 0.02 -1.68 -0.15 0.00 0.87 0.00 0.00 54.58 53.64 4rnt n ASN 83 Cb 0.42 -0.05 0.07 0.00 -1.02 0.00 0.00 39.78 39.20 4rnt n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 4rnt n ASN 84 N 0.51 -2.77 -4.81 6.41 5.15 -1.03 -5.00 115.26 113.73 4rnt n ASN 84 Ca 0.17 -0.48 -0.36 0.00 -0.60 0.00 0.00 54.58 53.31 4rnt n ASN 84 Cb 0.41 -4.20 -0.07 0.00 -0.53 0.00 0.00 39.78 35.39 4rnt n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 4rnt s GLN 85 N -5.29 3.80 -0.06 1.20 -0.21 -1.26 -4.89 119.66 112.94 4rnt s GLN 85 Ca 0.10 -0.17 -0.30 0.00 0.02 0.00 0.00 55.36 55.01 4rnt s GLN 85 Cb -0.04 -3.30 -0.06 0.00 1.00 0.00 0.00 33.01 30.61 4rnt s GLN 85 CO 0.59 0.55 1.81 -1.17 -2.12 0.00 0.00 175.29 174.95 4rnt s LEU 86 N -0.37 4.21 -0.03 2.90 2.96 -1.26 -1.86 118.68 125.22 4rnt s LEU 86 Ca 0.12 2.26 -0.16 0.00 -0.22 0.00 0.00 54.13 56.13 4rnt s LEU 86 Cb -0.12 -3.53 -0.32 0.00 0.50 0.00 0.00 46.19 42.73 4rnt s LEU 86 CO 0.01 -1.13 0.80 0.00 -1.32 0.00 0.00 176.35 174.71 4rnt h ALA 87 N 10.64 0.01 0.00 5.97 0.00 -0.89 -3.47 119.26 131.52 4rnt h ALA 87 Ca -0.42 -0.95 0.00 0.00 0.00 0.00 0.00 54.91 53.54 4rnt h ALA 87 Cb 1.20 0.30 0.00 0.00 0.00 0.00 0.00 17.79 19.29 4rnt h ALA 87 CO 0.96 0.75 0.00 0.41 0.00 0.00 0.00 179.25 181.37 4rnt n GLY 88 N 1.76 0.66 3.35 0.00 0.00 -1.22 -4.75 105.19 104.98 4rnt n GLY 88 Ca -0.20 -1.08 -0.36 0.00 0.00 0.00 0.00 46.02 44.38 4rnt n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 4rnt s VAL 89 N -2.00 3.71 0.26 1.61 1.01 -1.26 -1.63 120.40 122.10 4rnt s VAL 89 Ca 0.00 -0.48 0.11 0.00 0.00 0.00 0.00 61.98 61.62 4rnt s VAL 89 Cb 0.00 -2.76 -0.05 0.00 0.00 0.00 0.00 36.38 33.57 4rnt s VAL 89 CO 0.00 0.32 -0.16 0.27 0.00 0.00 0.00 175.10 175.53 4rnt s ILE 90 N 1.51 2.70 -0.00 2.22 -4.36 -1.05 0.45 121.20 122.67 4rnt s ILE 90 Ca 0.05 -2.21 -0.06 0.00 -0.26 0.00 0.00 60.65 58.17 4rnt s ILE 90 Cb -0.15 -2.40 -0.00 0.00 1.25 0.00 0.00 42.46 41.16 4rnt s ILE 90 CO -0.00 -0.34 0.12 0.28 0.24 0.00 0.00 174.94 175.24 4rnt s THR 91 N -2.30 0.08 -0.32 8.37 -1.32 -0.73 0.74 115.64 120.16 4rnt s THR 91 Ca 0.29 -0.65 0.26 0.00 -1.21 0.00 0.00 61.69 60.38 4rnt s THR 91 Cb -0.06 -0.39 0.35 0.00 -1.51 0.00 0.00 72.50 70.89 4rnt s THR 91 CO 0.15 -0.36 1.72 0.00 -2.21 0.00 0.00 174.62 173.93 4rnt h ALA 92 N 4.49 1.00 -1.80 11.08 0.00 -0.49 -0.51 119.26 133.03 4rnt h ALA 92 Ca -0.30 0.00 -0.56 0.00 0.00 0.00 0.00 54.91 54.05 4rnt h ALA 92 Cb 1.20 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.96 4rnt h ALA 92 CO 0.41 0.00 1.34 0.99 0.00 0.00 0.00 179.25 181.99 4rnt s THR 93 N -3.32 3.37 0.00 0.00 2.01 -1.26 -2.73 115.64 113.70 4rnt s THR 93 Ca 0.06 0.35 0.00 0.00 0.31 0.00 0.00 61.69 62.40 4rnt s THR 93 Cb 0.07 -3.57 0.00 0.00 0.01 0.00 0.00 72.50 69.01 4rnt s THR 93 CO 0.62 -0.41 0.00 0.61 -0.69 0.00 0.00 174.62 174.75 4rnt n GLY 94 N 5.55 0.78 3.75 4.40 0.00 -1.26 -4.68 105.19 113.72 4rnt n GLY 94 Ca 0.24 -0.22 -0.24 0.00 0.00 0.00 0.00 46.02 45.80 4rnt n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4rnt s ALA 95 N -2.00 3.60 -0.90 4.61 0.00 -1.10 -4.96 121.76 121.01 4rnt s ALA 95 Ca 0.00 -2.00 -0.20 0.00 0.00 0.00 0.00 51.96 49.75 4rnt s ALA 95 Cb 0.00 -0.55 0.10 0.00 0.00 0.00 0.00 23.12 22.67 4rnt s ALA 95 CO 0.00 -0.11 1.17 -1.54 0.00 0.00 0.00 175.76 175.28 4rnt s SER 96 N -3.91 6.52 0.00 0.00 1.04 -1.26 -4.78 113.70 111.31 4rnt s SER 96 Ca 0.41 -1.72 0.00 0.00 0.48 0.00 0.00 55.95 55.12 4rnt s SER 96 Cb 0.01 -2.44 0.00 0.00 0.10 0.00 0.00 66.02 63.69 4rnt s SER 96 CO 0.23 -1.23 0.00 0.61 0.98 0.00 0.00 173.24 173.83 4rnt n GLY 97 N 5.77 0.87 0.36 7.32 0.00 -1.26 -3.90 105.19 114.35 4rnt n GLY 97 Ca 0.21 -1.12 0.14 0.00 0.00 0.00 0.00 46.02 45.25 4rnt n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 4rnt n ASN 98 N 0.00 1.25 -4.70 1.61 4.05 -1.26 -4.93 115.26 111.27 4rnt n ASN 98 Ca 0.00 -1.19 -0.33 0.00 0.45 0.00 0.00 54.58 53.51 4rnt n ASN 98 Cb 0.00 0.06 0.13 0.00 1.23 0.00 0.00 39.78 41.20 4rnt n ASN 98 CO 0.00 0.00 0.00 0.21 -3.05 0.00 0.00 177.26 174.42 4rnt s ASN 99 N -2.24 3.59 0.19 1.20 3.04 -1.25 -4.97 114.94 114.49 4rnt s ASN 99 Ca 0.31 2.25 0.10 0.00 0.04 0.00 0.00 52.86 55.56 4rnt s ASN 99 Cb 0.20 -2.57 -0.04 0.00 -1.54 0.00 0.00 41.25 37.29 4rnt s ASN 99 CO 0.42 -2.66 -0.20 -0.36 -3.04 0.00 0.00 177.10 171.26 4rnt s PHE 100 N -2.36 2.05 0.07 0.43 0.08 -1.26 -4.59 117.98 112.40 4rnt s PHE 100 Ca 0.70 -0.42 0.05 0.00 0.12 0.00 0.00 56.93 57.38 4rnt s PHE 100 Cb -0.26 -0.99 -0.03 0.00 -0.57 0.00 0.00 43.02 41.17 4rnt s PHE 100 CO 0.52 0.44 -0.14 0.14 -0.10 0.00 0.00 175.22 176.09 4rnt s VAL 101 N -2.02 1.11 0.40 -0.44 -7.23 -0.20 -4.91 120.40 107.10 4rnt s VAL 101 Ca 0.20 -1.26 -0.22 0.00 -1.81 0.00 0.00 61.98 58.89 4rnt s VAL 101 Cb -0.06 -1.06 -0.11 0.00 0.56 0.00 0.00 36.38 35.71 4rnt s VAL 101 CO 0.09 -0.19 0.94 -0.70 -0.31 0.00 0.00 175.10 174.93 4rnt s GLU 102 N -1.64 4.33 0.61 4.82 2.56 -1.26 -1.77 118.70 126.34 4rnt s GLU 102 Ca -0.01 1.17 -0.14 0.00 0.00 0.00 0.00 54.97 55.99 4rnt s GLU 102 Cb -0.10 -2.37 -0.03 0.00 2.00 0.00 0.00 34.13 33.63 4rnt s GLU 102 CO 0.02 0.07 1.04 0.00 -0.56 0.00 0.00 175.26 175.83