#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2crl s SER 2 N 0.00 -0.37 0.02 1.61 0.15 -1.26 -5.18 113.70 108.68 2crl s SER 2 Ca 0.00 0.70 0.02 0.00 0.70 0.00 0.00 55.95 57.37 2crl s SER 2 Cb 0.00 0.73 -0.01 0.00 -1.71 0.00 0.00 66.02 65.03 2crl s SER 2 CO 0.00 -0.12 -0.06 -0.55 1.20 0.00 0.00 173.24 173.71 2crl s SER 3 N 0.24 0.65 -0.18 5.45 0.15 -1.26 -5.15 113.70 113.61 2crl s SER 3 Ca 0.04 -0.32 -0.07 0.00 0.70 0.00 0.00 55.95 56.30 2crl s SER 3 Cb -0.05 -0.00 -0.04 0.00 -1.71 0.00 0.00 66.02 64.22 2crl s SER 3 CO -0.09 -0.09 0.04 -0.83 1.20 0.00 0.00 173.24 173.48 2crl s GLY 4 N -0.86 1.87 -0.88 9.45 0.00 -1.26 -5.02 107.32 110.61 2crl s GLY 4 Ca -0.05 -0.77 -0.25 0.00 0.00 0.00 0.00 44.72 43.65 2crl s GLY 4 CO 0.00 0.04 2.11 -0.45 0.00 0.00 0.00 173.10 174.80 2crl s SER 5 N 0.39 4.67 0.27 1.64 0.15 -1.26 -4.79 113.70 114.76 2crl s SER 5 Ca 0.02 -0.48 -0.01 0.00 0.70 0.00 0.00 55.95 56.17 2crl s SER 5 Cb -0.13 -2.56 0.58 0.00 -1.71 0.00 0.00 66.02 62.20 2crl s SER 5 CO 0.01 -3.20 1.69 0.77 1.20 0.00 0.00 173.24 173.71 2crl h SER 6 N 11.69 0.16 0.00 5.45 4.64 -2.07 -3.47 113.55 129.96 2crl h SER 6 Ca 0.07 0.15 0.00 0.00 -0.47 0.00 0.00 61.79 61.54 2crl h SER 6 Cb 1.00 0.17 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 2crl h SER 6 CO 1.14 -0.01 0.00 0.61 -0.87 0.00 0.00 176.83 177.69 2crl n GLY 7 N -1.35 -1.11 3.47 -0.77 0.00 -1.26 -4.91 105.19 99.26 2crl n GLY 7 Ca 0.18 -1.23 -0.02 0.00 0.00 0.00 0.00 46.02 44.94 2crl n GLY 7 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2crl s MET 8 N 0.00 0.51 0.86 1.61 -2.45 -1.26 -5.16 119.30 113.41 2crl s MET 8 Ca 0.00 1.27 -0.11 0.00 -1.25 0.00 0.00 55.69 55.60 2crl s MET 8 Cb 0.00 0.66 0.12 0.00 1.25 0.00 0.00 34.83 36.85 2crl s MET 8 CO 0.00 -0.29 1.15 0.00 1.05 0.00 0.00 175.02 176.94 2crl s ALA 9 N 2.81 1.69 -0.18 4.11 0.00 -1.26 -5.02 121.76 123.91 2crl s ALA 9 Ca -0.01 0.60 -0.00 0.00 0.00 0.00 0.00 51.96 52.55 2crl s ALA 9 Cb -0.13 -3.43 0.01 0.00 0.00 0.00 0.00 23.12 19.57 2crl s ALA 9 CO -0.18 -2.48 -0.15 -1.54 0.00 0.00 0.00 175.76 171.41 2crl s SER 10 N -2.66 3.56 -0.27 0.00 1.04 -1.26 -5.09 113.70 109.02 2crl s SER 10 Ca 0.67 -0.54 -0.01 0.00 0.48 0.00 0.00 55.95 56.55 2crl s SER 10 Cb -0.23 -1.57 0.04 0.00 0.10 0.00 0.00 66.02 64.36 2crl s SER 10 CO 0.56 0.02 -0.04 -1.81 0.98 0.00 0.00 173.24 172.94 2crl s ASP 11 N 1.22 4.56 0.52 7.02 1.11 -1.26 -5.10 116.67 124.73 2crl s ASP 11 Ca 0.02 -1.09 -0.20 0.00 0.18 0.00 0.00 52.55 51.47 2crl s ASP 11 Cb -0.14 -1.67 -0.06 0.00 1.07 0.00 0.00 42.92 42.12 2crl s ASP 11 CO -0.07 -0.19 1.13 -0.44 1.18 0.00 0.00 175.17 176.78 2crl s SER 12 N 1.27 5.85 -0.52 0.27 0.01 -1.26 -5.01 113.70 114.31 2crl s SER 12 Ca -0.03 2.18 0.07 0.00 1.31 0.00 0.00 55.95 59.48 2crl s SER 12 Cb -0.18 -2.58 0.24 0.00 0.21 0.00 0.00 66.02 63.70 2crl s SER 12 CO -0.03 -1.13 0.60 0.61 0.41 0.00 0.00 173.24 173.69 2crl n GLY 13 N 0.18 3.68 3.57 3.44 0.00 -1.26 -5.08 105.19 109.72 2crl n GLY 13 Ca 0.11 -2.11 -0.34 0.00 0.00 0.00 0.00 46.02 43.67 2crl n GLY 13 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2crl s ASN 14 N -1.62 4.97 0.20 1.61 3.84 -1.26 -5.10 114.94 117.57 2crl s ASN 14 Ca 0.36 -0.03 -0.11 0.00 0.21 0.00 0.00 52.86 53.29 2crl s ASN 14 Cb 0.13 -1.66 -0.00 0.00 -0.55 0.00 0.00 41.25 39.17 2crl s ASN 14 CO -0.08 0.24 0.38 -1.10 -2.79 0.00 0.00 177.10 173.75 2crl s GLN 15 N -0.07 1.32 0.00 0.43 -0.21 -1.26 -4.99 119.66 114.89 2crl s GLN 15 Ca 0.03 -1.16 0.00 0.00 0.02 0.00 0.00 55.36 54.25 2crl s GLN 15 Cb -0.13 0.43 0.00 0.00 1.00 0.00 0.00 33.01 34.31 2crl s GLN 15 CO 0.02 -0.52 0.00 0.41 -2.12 0.00 0.00 175.29 173.08 2crl n GLY 16 N -0.29 3.54 3.51 3.09 0.00 -1.26 -5.06 105.19 108.72 2crl n GLY 16 Ca -0.06 -0.82 -0.39 0.00 0.00 0.00 0.00 46.02 44.75 2crl n GLY 16 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2crl n THR 17 N 0.00 -0.02 -3.68 2.61 -1.04 -1.26 -4.83 114.28 106.06 2crl n THR 17 Ca 0.00 -0.22 -0.36 0.00 -2.04 0.00 0.00 64.05 61.43 2crl n THR 17 Cb 0.00 -1.05 -0.10 0.00 -1.82 0.00 0.00 70.33 67.37 2crl n THR 17 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 2crl s LEU 18 N 9.51 4.09 0.17 -4.42 0.20 -1.26 -4.16 118.68 122.81 2crl s LEU 18 Ca 1.26 0.11 0.02 0.00 0.69 0.00 0.00 54.13 56.21 2crl s LEU 18 Cb -0.97 -2.10 -0.05 0.00 -0.43 0.00 0.00 46.19 42.65 2crl s LEU 18 CO 0.43 0.07 -0.02 0.00 -0.29 0.00 0.00 176.35 176.54 2crl s THR 20 N -3.57 5.20 -0.12 0.00 2.01 -1.26 -2.72 115.64 115.18 2crl s THR 20 Ca 0.22 0.71 0.03 0.00 0.31 0.00 0.00 61.69 62.96 2crl s THR 20 Cb 0.05 -3.68 0.01 0.00 0.01 0.00 0.00 72.50 68.89 2crl s THR 20 CO 0.03 0.45 -0.22 -0.76 -0.69 0.00 0.00 174.62 173.44 2crl s LEU 21 N -0.12 2.05 -0.42 4.42 1.43 -0.82 -1.75 118.68 123.47 2crl s LEU 21 Ca 0.21 -0.56 -0.14 0.00 -1.03 0.00 0.00 54.13 52.61 2crl s LEU 21 Cb -0.15 -1.38 0.04 0.00 0.03 0.00 0.00 46.19 44.74 2crl s LEU 21 CO 0.08 0.10 0.30 -1.61 0.23 0.00 0.00 176.35 175.45 2crl s GLU 22 N 0.66 2.89 -0.17 1.70 2.02 -1.09 0.46 118.70 125.17 2crl s GLU 22 Ca -0.11 -1.17 -0.03 0.00 0.02 0.00 0.00 54.97 53.67 2crl s GLU 22 Cb -0.16 -3.94 -0.02 0.00 0.10 0.00 0.00 34.13 30.11 2crl s GLU 22 CO 0.02 -0.84 -0.07 -0.06 0.02 0.00 0.00 175.26 174.34 2crl s PHE 23 N 1.61 2.94 -0.75 1.61 0.08 0.11 -0.51 117.98 123.07 2crl s PHE 23 Ca 0.04 -0.59 -0.22 0.00 0.12 0.00 0.00 56.93 56.28 2crl s PHE 23 Cb -0.21 -1.97 0.08 0.00 -0.57 0.00 0.00 43.02 40.35 2crl s PHE 23 CO 0.07 -0.24 1.05 0.00 -0.10 0.00 0.00 175.22 176.01 2crl s ALA 24 N 0.69 3.12 -0.14 5.36 0.00 0.52 0.47 121.76 131.78 2crl s ALA 24 Ca -0.03 -2.05 -0.08 0.00 0.00 0.00 0.00 51.96 49.79 2crl s ALA 24 Cb -0.15 -3.97 -0.04 0.00 0.00 0.00 0.00 23.12 18.96 2crl s ALA 24 CO 0.02 -2.91 0.15 0.08 0.00 0.00 0.00 175.76 173.11 2crl s VAL 25 N 3.91 5.46 -0.58 0.00 1.01 -0.85 -2.85 120.40 126.50 2crl s VAL 25 Ca 0.27 0.24 -0.23 0.00 0.00 0.00 0.00 61.98 62.26 2crl s VAL 25 Cb -0.13 -3.44 0.06 0.00 0.00 0.00 0.00 36.38 32.87 2crl s VAL 25 CO 0.05 0.56 0.88 -1.58 0.00 0.00 0.00 175.10 175.02 2crl s GLN 26 N -0.62 3.21 0.42 2.72 2.00 -1.26 -4.32 119.66 121.80 2crl s GLN 26 Ca 0.13 -0.61 0.08 0.00 -2.00 0.00 0.00 55.36 52.97 2crl s GLN 26 Cb -0.12 -4.13 0.01 0.00 0.80 0.00 0.00 33.01 29.57 2crl s GLN 26 CO 0.03 -1.55 0.55 -1.64 -0.50 0.00 0.00 175.29 172.18 2crl s MET 27 N 3.71 2.80 0.00 1.67 -1.94 -1.26 -4.93 119.30 119.35 2crl s MET 27 Ca 0.24 -1.27 0.00 0.00 -1.71 0.00 0.00 55.69 52.95 2crl s MET 27 Cb -0.16 -2.72 0.00 0.00 2.01 0.00 0.00 34.83 33.96 2crl s MET 27 CO 0.14 -0.26 0.00 0.25 -0.01 0.00 0.00 175.02 175.14 2crl n THR 28 N -1.82 0.00 -4.24 2.05 -2.24 -1.26 -5.07 114.28 101.69 2crl n THR 28 Ca 0.08 0.00 -0.16 0.00 -2.27 0.00 0.00 64.05 61.69 2crl n THR 28 Cb 0.59 -0.91 -0.09 0.00 -2.10 0.00 0.00 70.33 67.82 2crl n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2crl h GLN 30 N 2.34 -0.16 -0.51 0.00 5.75 -2.00 -1.81 115.11 118.71 2crl h GLN 30 Ca -0.30 0.01 0.05 0.00 -0.15 0.00 0.00 58.65 58.26 2crl h GLN 30 Cb 1.24 0.04 -0.06 0.00 1.07 0.00 0.00 27.48 29.76 2crl h GLN 30 CO 0.43 -0.11 -0.30 0.45 -2.65 0.00 0.00 178.83 176.65 2crl n SER 31 N -5.40 -0.54 -0.33 -0.69 2.88 -1.26 0.16 113.62 108.43 2crl n SER 31 Ca 0.03 1.13 0.22 0.00 -1.33 0.00 0.00 58.87 58.92 2crl n SER 31 Cb 0.35 -0.23 0.41 0.00 -0.75 0.00 0.00 64.21 64.00 2crl n SER 31 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2crl h VAL 33 N 0.02 1.26 -0.02 0.00 2.07 0.16 -1.46 116.25 118.28 2crl h VAL 33 Ca 0.70 -1.08 0.00 0.00 0.82 0.00 0.00 66.70 67.15 2crl h VAL 33 Cb 1.64 0.83 -0.00 0.00 -1.52 0.00 0.00 31.29 32.23 2crl h VAL 33 CO -0.85 0.39 -0.00 0.44 0.02 0.00 0.00 177.57 177.57 2crl h ASP 34 N 0.88 -0.01 0.45 0.57 3.32 0.21 -1.56 116.42 120.28 2crl h ASP 34 Ca 0.17 0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.20 2crl h ASP 34 Cb 0.50 0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.06 2crl h ASP 34 CO 0.02 -0.00 -0.21 0.00 -1.72 0.00 0.00 179.24 177.33 2crl h ALA 35 N 1.02 -0.60 -0.78 3.45 0.00 -1.14 -0.30 119.26 120.90 2crl h ALA 35 Ca 0.01 -0.16 0.18 0.00 0.00 0.00 0.00 54.91 54.95 2crl h ALA 35 Cb 0.01 0.23 -0.12 0.00 0.00 0.00 0.00 17.79 17.91 2crl h ALA 35 CO -0.02 -0.79 0.17 0.28 0.00 0.00 0.00 179.25 178.90 2crl h VAL 36 N -0.70 0.43 0.31 0.00 2.07 -1.22 0.30 116.25 117.44 2crl h VAL 36 Ca -0.06 -0.08 -0.02 0.00 0.82 0.00 0.00 66.70 67.36 2crl h VAL 36 Cb 0.51 0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.47 2crl h VAL 36 CO 0.10 0.04 -0.15 0.03 0.02 0.00 0.00 177.57 177.62 2crl h ARG 37 N 0.23 -0.40 -0.70 1.57 3.08 -1.14 -3.00 114.38 114.02 2crl h ARG 37 Ca 0.46 0.03 0.17 0.00 0.07 0.00 0.00 59.98 60.71 2crl h ARG 37 Cb 0.83 0.09 -0.04 0.00 0.08 0.00 0.00 29.97 30.93 2crl h ARG 37 CO -0.58 -0.08 0.49 -0.22 -1.07 0.00 0.00 179.97 178.51 2crl h LYS 38 N -0.75 0.18 0.00 0.04 3.64 -0.19 1.94 116.57 121.43 2crl h LYS 38 Ca -0.04 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.31 2crl h LYS 38 Cb 0.50 -0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 32.28 2crl h LYS 38 CO 0.07 0.12 -0.07 0.66 -2.27 0.00 0.00 179.45 177.96 2crl h SER 39 N 0.19 0.00 0.00 4.20 4.64 -0.29 -3.07 113.55 119.22 2crl h SER 39 Ca 0.34 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.65 2crl h SER 39 Cb 1.07 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.13 2crl h SER 39 CO -0.06 0.07 -0.42 0.18 -0.87 0.00 0.00 176.83 175.73 2crl n LEU 40 N -3.27 0.70 -4.64 5.97 4.77 0.14 -4.94 117.00 115.74 2crl n LEU 40 Ca -0.01 -1.64 -0.43 0.00 -0.03 0.00 0.00 56.01 53.90 2crl n LEU 40 Cb 0.27 -0.12 -0.02 0.00 -2.33 0.00 0.00 43.42 41.22 2crl n LEU 40 CO 0.28 0.41 0.89 -1.58 -1.33 0.00 0.00 177.39 176.06 2crl s GLN 41 N -0.77 4.07 -1.33 3.23 -0.44 0.61 -3.96 119.66 121.08 2crl s GLN 41 Ca 0.11 1.03 -0.15 0.00 -2.50 0.00 0.00 55.36 53.84 2crl s GLN 41 Cb 0.10 -3.72 0.15 0.00 -1.64 0.00 0.00 33.01 27.90 2crl s GLN 41 CO -0.01 -0.83 0.47 0.41 0.50 0.00 0.00 175.29 175.83 2crl n GLY 42 N 3.86 -0.44 3.80 2.59 0.00 -1.26 -4.89 105.19 108.85 2crl n GLY 42 Ca 0.11 0.07 -0.38 0.00 0.00 0.00 0.00 46.02 45.81 2crl n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2crl s VAL 43 N -2.91 4.61 -0.37 1.61 1.01 -1.25 -4.94 120.40 118.15 2crl s VAL 43 Ca 0.56 1.33 -0.34 0.00 0.00 0.00 0.00 61.98 63.53 2crl s VAL 43 Cb -0.32 -3.94 -0.15 0.00 0.00 0.00 0.00 36.38 31.97 2crl s VAL 43 CO 0.69 0.44 1.31 0.00 0.00 0.00 0.00 175.10 177.54 2crl n ALA 44 N 1.38 -0.66 0.00 5.51 0.00 -1.26 0.54 120.51 126.01 2crl n ALA 44 Ca -0.07 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.68 2crl n ALA 44 Cb 0.50 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 18.49 2crl n ALA 44 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2crl n GLY 45 N 3.75 2.94 3.68 0.00 0.00 -1.26 -5.02 105.19 109.29 2crl n GLY 45 Ca 0.28 -0.77 -0.42 0.00 0.00 0.00 0.00 46.02 45.11 2crl n GLY 45 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2crl s VAL 46 N -0.03 3.65 -0.13 1.61 1.01 0.19 -3.59 120.40 123.12 2crl s VAL 46 Ca 0.00 0.98 0.19 0.00 0.00 0.00 0.00 61.98 63.15 2crl s VAL 46 Cb 0.00 -3.63 -0.26 0.00 0.00 0.00 0.00 36.38 32.49 2crl s VAL 46 CO 0.00 -0.03 0.34 0.00 0.00 0.00 0.00 175.10 175.41 2crl n GLN 47 N 5.89 0.67 -3.48 2.72 10.64 0.12 -4.07 117.38 129.88 2crl n GLN 47 Ca 0.14 -0.04 -0.10 0.00 -1.83 0.00 0.00 57.00 55.18 2crl n GLN 47 Cb 0.43 -1.57 -0.02 0.00 -0.86 0.00 0.00 30.24 28.22 2crl n GLN 47 CO 0.00 0.00 0.00 0.34 -1.83 0.00 0.00 177.06 175.57 2crl s ASP 48 N -5.19 -0.43 -0.22 2.61 2.15 -0.81 -4.92 116.67 109.86 2crl s ASP 48 Ca -0.08 0.01 -0.14 0.00 0.43 0.00 0.00 52.55 52.77 2crl s ASP 48 Cb 0.09 0.45 0.07 0.00 -0.30 0.00 0.00 42.92 43.23 2crl s ASP 48 CO 0.86 -0.72 0.55 0.54 -0.17 0.00 0.00 175.17 176.23 2crl s VAL 49 N -3.27 -0.01 0.03 1.11 0.11 -1.26 0.48 120.40 117.59 2crl s VAL 49 Ca 0.04 0.04 0.07 0.00 -2.93 0.00 0.00 61.98 59.20 2crl s VAL 49 Cb -0.01 -0.80 -0.03 0.00 -1.53 0.00 0.00 36.38 34.01 2crl s VAL 49 CO -0.10 0.01 -0.21 -1.61 -3.33 0.00 0.00 175.10 169.87 2crl s GLU 50 N 1.21 2.03 -0.18 1.54 0.41 -0.77 -4.97 118.70 117.99 2crl s GLU 50 Ca -0.07 -0.99 -0.01 0.00 -0.41 0.00 0.00 54.97 53.49 2crl s GLU 50 Cb -0.06 -2.13 0.05 0.00 -1.78 0.00 0.00 34.13 30.21 2crl s GLU 50 CO -0.12 0.54 -0.03 0.08 -0.49 0.00 0.00 175.26 175.24 2crl s VAL 51 N -0.85 1.02 -0.41 2.63 1.01 -1.26 0.38 120.40 122.92 2crl s VAL 51 Ca 0.13 -0.66 -0.06 0.00 0.00 0.00 0.00 61.98 61.38 2crl s VAL 51 Cb -0.10 -1.27 0.09 0.00 0.00 0.00 0.00 36.38 35.09 2crl s VAL 51 CO 0.03 0.04 0.23 -1.00 0.00 0.00 0.00 175.10 174.40 2crl s HIS 52 N 1.66 3.42 0.23 5.22 3.76 0.12 -4.94 115.29 124.75 2crl s HIS 52 Ca -0.00 -1.89 0.00 0.00 -0.15 0.00 0.00 55.06 53.01 2crl s HIS 52 Cb -0.16 -3.03 0.23 0.00 1.11 0.00 0.00 32.58 30.74 2crl s HIS 52 CO -0.07 -0.90 1.58 1.25 -0.85 0.00 0.00 174.74 175.75 2crl h LEU 53 N 8.26 0.50 -0.74 0.89 5.85 -1.94 0.60 115.31 128.74 2crl h LEU 53 Ca -0.19 -0.24 0.15 0.00 0.84 0.00 0.00 57.88 58.44 2crl h LEU 53 Cb 1.07 -0.14 -0.10 0.00 0.37 0.00 0.00 40.66 41.85 2crl h LEU 53 CO 0.73 0.89 0.21 -0.08 -0.34 0.00 0.00 178.44 179.86 2crl h GLU 54 N 0.37 0.30 -0.23 1.25 4.57 -1.94 -1.33 114.58 117.58 2crl h GLU 54 Ca 0.02 -0.02 -0.10 0.00 -1.18 0.00 0.00 59.36 58.08 2crl h GLU 54 Cb 0.96 -0.07 -0.06 0.00 -0.16 0.00 0.00 28.75 29.42 2crl h GLU 54 CO 0.08 0.20 -0.16 -0.25 -1.18 0.00 0.00 179.01 177.70 2crl n ASP 55 N -5.11 2.44 -4.09 1.04 9.92 -1.19 -4.95 116.55 114.61 2crl n ASP 55 Ca 0.14 -3.67 -0.36 0.00 -0.53 0.00 0.00 54.79 50.37 2crl n ASP 55 Cb 0.45 -0.59 -0.07 0.00 -0.64 0.00 0.00 41.12 40.27 2crl n ASP 55 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2crl n GLN 56 N -1.08 -0.86 -4.04 -1.24 1.13 -0.32 -4.88 117.38 106.08 2crl n GLN 56 Ca 0.27 0.12 -0.22 0.00 -1.94 0.00 0.00 57.00 55.23 2crl n GLN 56 Cb 0.91 -4.17 -0.03 0.00 0.11 0.00 0.00 30.24 27.06 2crl n GLN 56 CO 0.00 0.00 0.00 -1.64 -1.44 0.00 0.00 177.06 173.98 2crl s MET 57 N -6.41 3.18 -0.28 -1.09 -1.94 0.20 -2.01 119.30 110.95 2crl s MET 57 Ca 0.70 -0.87 -0.00 0.00 -1.71 0.00 0.00 55.69 53.81 2crl s MET 57 Cb -0.41 -2.74 0.17 0.00 2.01 0.00 0.00 34.83 33.85 2crl s MET 57 CO 0.86 0.43 0.49 0.08 -0.01 0.00 0.00 175.02 176.87 2crl s VAL 58 N -2.00 -0.79 0.47 -6.03 1.01 0.18 0.12 120.40 113.35 2crl s VAL 58 Ca 0.33 -0.08 -0.07 0.00 0.00 0.00 0.00 61.98 62.17 2crl s VAL 58 Cb -0.09 -0.93 -0.04 0.00 0.00 0.00 0.00 36.38 35.32 2crl s VAL 58 CO 0.27 -0.10 0.79 -0.76 0.00 0.00 0.00 175.10 175.30 2crl s LEU 59 N 2.69 3.67 -0.25 3.92 1.02 0.16 0.04 118.68 129.93 2crl s LEU 59 Ca 0.15 1.00 -0.02 0.00 0.02 0.00 0.00 54.13 55.27 2crl s LEU 59 Cb -0.14 -3.94 0.12 0.00 0.02 0.00 0.00 46.19 42.25 2crl s LEU 59 CO -0.21 -0.54 0.27 -0.69 0.02 0.00 0.00 176.35 175.20 2crl s VAL 60 N -2.66 -0.39 -0.73 -1.59 1.01 0.17 -1.84 120.40 114.38 2crl s VAL 60 Ca 0.49 -0.31 -0.22 0.00 0.00 0.00 0.00 61.98 61.94 2crl s VAL 60 Cb -0.10 -0.85 0.08 0.00 0.00 0.00 0.00 36.38 35.51 2crl s VAL 60 CO 0.42 -0.34 1.02 -1.00 0.00 0.00 0.00 175.10 175.19 2crl s HIS 61 N 2.36 2.76 0.12 5.22 3.76 0.18 -1.95 115.29 127.74 2crl s HIS 61 Ca 0.09 -0.74 -0.06 0.00 -0.15 0.00 0.00 55.06 54.20 2crl s HIS 61 Cb -0.15 -4.31 -0.02 0.00 1.11 0.00 0.00 32.58 29.22 2crl s HIS 61 CO -0.23 -1.63 0.17 -0.08 -0.85 0.00 0.00 174.74 172.12 2crl s THR 62 N 3.81 0.12 -2.33 1.30 -1.32 -1.10 0.14 115.64 116.26 2crl s THR 62 Ca 0.25 -1.48 0.28 0.00 -1.21 0.00 0.00 61.69 59.53 2crl s THR 62 Cb -0.14 -1.68 0.64 0.00 -1.51 0.00 0.00 72.50 69.81 2crl s THR 62 CO 0.05 -0.54 1.86 0.35 -2.21 0.00 0.00 174.62 174.13 2crl n THR 63 N -0.10 0.02 -3.26 5.08 -2.24 -1.24 -2.50 114.28 110.05 2crl n THR 63 Ca -0.10 -0.18 -0.30 0.00 -2.27 0.00 0.00 64.05 61.19 2crl n THR 63 Cb 0.63 0.20 -0.04 0.00 -2.10 0.00 0.00 70.33 69.01 2crl n THR 63 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2crl s LEU 64 N -1.95 4.05 0.42 3.22 1.43 -1.26 -4.75 118.68 119.84 2crl s LEU 64 Ca 0.40 0.89 -0.24 0.00 -1.03 0.00 0.00 54.13 54.15 2crl s LEU 64 Cb 0.21 -3.70 -0.08 0.00 0.03 0.00 0.00 46.19 42.64 2crl s LEU 64 CO 0.33 -0.19 1.18 -2.16 0.23 0.00 0.00 176.35 175.74 2crl s PRO 65 N -3.33 3.94 0.47 1.29 0.04 -1.26 -4.81 135.00 131.33 2crl s PRO 65 Ca 0.47 1.84 0.32 0.00 0.04 0.00 0.00 61.00 63.67 2crl s PRO 65 Cb -0.11 -2.59 1.43 0.00 0.04 0.00 0.00 34.50 33.28 2crl s PRO 65 CO 0.27 -0.42 1.68 0.77 0.04 0.00 0.00 177.00 179.33 2crl h SER 66 N 2.43 0.20 0.12 6.66 0.02 -1.97 0.29 113.55 121.30 2crl h SER 66 Ca -0.49 0.08 -0.00 0.00 -0.84 0.00 0.00 61.79 60.54 2crl h SER 66 Cb 1.24 0.06 -0.01 0.00 0.14 0.00 0.00 62.40 63.84 2crl h SER 66 CO 0.62 -0.07 -0.09 -0.61 -1.14 0.00 0.00 176.83 175.54 2crl h GLN 67 N 0.12 -0.20 0.35 3.45 4.15 -1.99 0.31 115.11 121.30 2crl h GLN 67 Ca 0.75 0.01 -0.02 0.00 0.77 0.00 0.00 58.65 60.17 2crl h GLN 67 Cb 2.49 0.05 0.00 0.00 0.21 0.00 0.00 27.48 30.23 2crl h GLN 67 CO -0.26 -0.13 -0.17 1.49 -1.93 0.00 0.00 178.83 177.82 2crl h GLU 68 N -0.21 -0.46 -0.54 1.69 4.57 -0.80 -2.89 114.58 115.95 2crl h GLU 68 Ca -0.01 0.03 0.05 0.00 -1.18 0.00 0.00 59.36 58.26 2crl h GLU 68 Cb 0.18 0.10 -0.05 0.00 -0.16 0.00 0.00 28.75 28.83 2crl h GLU 68 CO -0.00 -0.29 0.26 0.28 -1.18 0.00 0.00 179.01 178.08 2crl h VAL 69 N -0.50 0.93 -0.90 0.32 2.07 -1.36 -1.97 116.25 114.85 2crl h VAL 69 Ca -0.05 -0.17 0.22 0.00 0.82 0.00 0.00 66.70 67.52 2crl h VAL 69 Cb 0.38 0.38 -0.13 0.00 -1.52 0.00 0.00 31.29 30.41 2crl h VAL 69 CO 0.08 0.09 0.39 -0.61 0.02 0.00 0.00 177.57 177.54 2crl h GLN 70 N 0.50 0.38 -0.51 1.57 4.15 -0.23 0.20 115.11 121.17 2crl h GLN 70 Ca 0.24 -0.02 -0.08 0.00 0.77 0.00 0.00 58.65 59.56 2crl h GLN 70 Cb 0.17 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 27.76 2crl h GLN 70 CO -0.18 0.25 0.03 0.00 -1.93 0.00 0.00 178.83 177.00 2crl h ALA 71 N 1.72 0.68 -0.79 3.38 0.00 -1.16 -1.58 119.26 121.51 2crl h ALA 71 Ca 0.56 -0.27 -0.02 0.00 0.00 0.00 0.00 54.91 55.18 2crl h ALA 71 Cb 1.08 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.64 2crl h ALA 71 CO -0.54 0.47 0.40 -0.07 0.00 0.00 0.00 179.25 179.52 2crl h LEU 72 N 0.75 1.01 -0.47 0.00 3.38 -0.42 -2.23 115.31 117.33 2crl h LEU 72 Ca 0.15 -0.12 -0.11 0.00 0.09 0.00 0.00 57.88 57.88 2crl h LEU 72 Cb 0.49 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 2crl h LEU 72 CO 0.02 0.85 -0.14 -0.07 0.09 0.00 0.00 178.44 179.19 2crl h LEU 73 N 1.11 0.94 -2.15 1.67 3.38 -0.88 -2.71 115.31 116.66 2crl h LEU 73 Ca 0.27 -0.37 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 2crl h LEU 73 Cb 0.09 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.58 2crl h LEU 73 CO -0.04 1.10 -0.07 -0.33 0.09 0.00 0.00 178.44 179.19 2crl h GLU 74 N 0.77 0.00 -0.04 1.13 5.08 -0.99 -2.13 114.58 118.40 2crl h GLU 74 Ca 0.11 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.47 2crl h GLU 74 Cb 0.70 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.95 2crl h GLU 74 CO 0.05 0.07 -0.01 0.78 -1.00 0.00 0.00 179.01 178.90 2crl h GLY 75 N 0.46 0.06 2.00 -3.84 0.00 -1.06 -1.21 103.07 99.48 2crl h GLY 75 Ca -0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 47.33 47.28 2crl h GLY 75 CO 0.01 0.02 -0.14 -0.91 0.00 0.00 0.00 176.54 175.52 2crl h THR 76 N 0.06 0.55 0.00 4.70 1.35 -1.50 -3.46 112.91 114.61 2crl h THR 76 Ca 0.01 -0.64 0.00 0.00 -0.55 0.00 0.00 66.41 65.23 2crl h THR 76 Cb 0.06 1.42 0.00 0.00 -1.73 0.00 0.00 68.15 67.91 2crl h THR 76 CO 0.00 0.13 0.00 0.61 -0.25 0.00 0.00 175.52 176.02 2crl n GLY 77 N -0.52 2.15 3.97 5.82 0.00 -0.46 -5.07 105.19 111.08 2crl n GLY 77 Ca -0.01 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.79 2crl n GLY 77 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2crl s ARG 78 N -0.03 2.41 -0.24 1.61 3.00 -1.26 -5.05 118.95 119.38 2crl s ARG 78 Ca 0.00 -0.82 -0.07 0.00 0.00 0.00 0.00 55.73 54.84 2crl s ARG 78 Cb 0.00 -2.46 -0.03 0.00 0.00 0.00 0.00 34.95 32.46 2crl s ARG 78 CO 0.00 -0.84 0.06 -1.14 0.00 0.00 0.00 175.30 173.38 2crl s GLN 79 N -4.83 3.66 -0.40 3.54 0.74 -1.26 -4.11 119.66 117.00 2crl s GLN 79 Ca 0.59 -0.48 -0.16 0.00 0.05 0.00 0.00 55.36 55.36 2crl s GLN 79 Cb -0.10 -3.29 0.01 0.00 1.10 0.00 0.00 33.01 30.74 2crl s GLN 79 CO 0.39 -0.14 0.38 0.00 -0.55 0.00 0.00 175.29 175.37 2crl s ALA 80 N 1.49 3.46 -0.40 1.58 0.00 -1.26 -4.29 121.76 122.34 2crl s ALA 80 Ca 0.06 -1.51 -0.14 0.00 0.00 0.00 0.00 51.96 50.37 2crl s ALA 80 Cb -0.15 -2.95 0.02 0.00 0.00 0.00 0.00 23.12 20.04 2crl s ALA 80 CO 0.03 -1.43 0.27 0.08 0.00 0.00 0.00 175.76 174.71 2crl s VAL 81 N 1.97 5.05 0.18 0.00 1.01 -1.13 -4.87 120.40 122.61 2crl s VAL 81 Ca 0.10 -0.71 -0.32 0.00 0.00 0.00 0.00 61.98 61.05 2crl s VAL 81 Cb -0.17 -3.81 -0.11 0.00 0.00 0.00 0.00 36.38 32.29 2crl s VAL 81 CO 0.12 -0.28 1.69 -0.22 0.00 0.00 0.00 175.10 176.41 2crl s LEU 82 N 1.64 4.37 -0.19 3.92 2.96 -1.26 -0.36 118.68 129.77 2crl s LEU 82 Ca 0.04 2.76 -0.14 0.00 -0.22 0.00 0.00 54.13 56.57 2crl s LEU 82 Cb -0.19 -3.59 -0.08 0.00 0.50 0.00 0.00 46.19 42.83 2crl s LEU 82 CO 0.09 -0.93 -0.31 0.29 -1.32 0.00 0.00 176.35 174.17 2crl n LYS 83 N 4.30 0.49 -3.64 1.98 4.76 0.34 -4.91 118.16 121.48 2crl n LYS 83 Ca 0.16 0.20 -0.08 0.00 -2.87 0.00 0.00 58.31 55.72 2crl n LYS 83 Cb 0.37 -1.33 -0.07 0.00 -1.84 0.00 0.00 35.03 32.15 2crl n LYS 83 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 2crl s GLY 84 N -5.08 -0.26 -1.00 0.72 0.00 -1.24 -5.05 107.32 95.41 2crl s GLY 84 Ca -0.29 2.64 -0.23 0.00 0.00 0.00 0.00 44.72 46.84 2crl s GLY 84 CO 0.40 2.10 1.43 1.06 0.00 0.00 0.00 173.10 178.09 2crl s MET 85 N 0.76 3.57 1.70 2.90 -1.94 -1.26 -2.69 119.30 122.35 2crl s MET 85 Ca -0.03 -1.12 0.00 0.00 -1.71 0.00 0.00 55.69 52.84 2crl s MET 85 Cb -0.05 -5.29 0.00 0.00 2.01 0.00 0.00 34.83 31.51 2crl s MET 85 CO -0.09 -2.18 0.00 0.41 -0.01 0.00 0.00 175.02 173.14 2crl n GLY 86 N 6.76 0.77 3.32 -0.03 0.00 -0.72 -4.88 105.19 110.40 2crl n GLY 86 Ca 0.31 -0.83 -0.14 0.00 0.00 0.00 0.00 46.02 45.36 2crl n GLY 86 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2crl s SER 87 N -4.00 -0.35 -0.26 1.61 0.15 -1.26 -5.06 113.70 104.53 2crl s SER 87 Ca 0.00 0.40 -0.02 0.00 0.70 0.00 0.00 55.95 57.03 2crl s SER 87 Cb 0.00 0.49 0.12 0.00 -1.71 0.00 0.00 66.02 64.92 2crl s SER 87 CO 0.00 -0.42 0.26 -0.83 1.20 0.00 0.00 173.24 173.45 2crl s GLY 88 N -0.95 -0.05 -0.30 9.45 0.00 -1.26 -5.12 107.32 109.09 2crl s GLY 88 Ca -0.10 -0.14 -0.10 0.00 0.00 0.00 0.00 44.72 44.37 2crl s GLY 88 CO 0.05 2.44 0.17 1.62 0.00 0.00 0.00 173.10 177.38 2crl s GLN 89 N 2.34 3.64 0.23 2.90 0.74 -1.26 -4.98 119.66 123.27 2crl s GLN 89 Ca 0.09 -0.52 -0.07 0.00 0.05 0.00 0.00 55.36 54.90 2crl s GLN 89 Cb -0.15 -3.62 0.40 0.00 1.10 0.00 0.00 33.01 30.75 2crl s GLN 89 CO -0.26 -0.30 1.67 -0.07 -0.55 0.00 0.00 175.29 175.77 2crl h LEU 90 N 8.37 -0.16 -7.54 3.68 3.38 -2.03 -3.20 115.31 117.80 2crl h LEU 90 Ca -0.34 0.16 -0.71 0.00 0.09 0.00 0.00 57.88 57.08 2crl h LEU 90 Cb 1.17 0.25 -0.34 0.00 0.09 0.00 0.00 40.66 41.84 2crl h LEU 90 CO 0.59 -0.10 -0.21 -1.58 0.09 0.00 0.00 178.44 177.23 2crl s GLN 91 N -6.10 2.93 -0.19 1.13 0.74 -1.26 -4.88 119.66 112.03 2crl s GLN 91 Ca -0.13 -2.72 -0.16 0.00 0.05 0.00 0.00 55.36 52.39 2crl s GLN 91 Cb 0.21 -3.91 -0.12 0.00 1.10 0.00 0.00 33.01 30.29 2crl s GLN 91 CO 0.75 -1.22 0.02 -1.71 -0.55 0.00 0.00 175.29 172.59 2crl n ASN 92 N 3.25 1.85 -4.92 6.67 5.15 -1.21 -4.98 115.26 121.06 2crl n ASN 92 Ca 0.12 0.50 -0.20 0.00 -0.60 0.00 0.00 54.58 54.40 2crl n ASN 92 Cb 0.39 -0.92 -0.02 0.00 -0.53 0.00 0.00 39.78 38.70 2crl n ASN 92 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 2crl s SER 93 N -6.44 5.59 -0.59 1.20 0.01 -1.26 -5.07 113.70 107.13 2crl s SER 93 Ca -0.24 -0.37 0.06 0.00 1.31 0.00 0.00 55.95 56.71 2crl s SER 93 Cb 0.05 -1.07 0.31 0.00 0.21 0.00 0.00 66.02 65.51 2crl s SER 93 CO 0.44 -0.40 0.86 0.61 0.41 0.00 0.00 173.24 175.16 2crl n GLY 94 N -1.50 5.23 0.21 3.44 0.00 -1.26 -4.85 105.19 106.45 2crl n GLY 94 Ca -0.01 -2.74 0.07 0.00 0.00 0.00 0.00 46.02 43.35 2crl n GLY 94 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2crl h PRO 95 N 3.44 0.00 -2.56 1.61 0.13 -2.03 -3.42 132.00 129.16 2crl h PRO 95 Ca 0.15 0.00 -0.19 0.00 -0.87 0.00 0.00 66.00 65.09 2crl h PRO 95 Cb 0.58 0.00 -0.31 0.00 0.13 0.00 0.00 31.00 31.39 2crl h PRO 95 CO 0.81 0.30 -0.50 -1.54 -0.23 0.00 0.00 178.00 176.84 2crl s SER 96 N -6.43 0.35 0.06 1.44 1.04 -1.26 -5.14 113.70 103.76 2crl s SER 96 Ca -0.01 0.49 -0.25 0.00 0.48 0.00 0.00 55.95 56.66 2crl s SER 96 Cb 0.12 0.87 -0.06 0.00 0.10 0.00 0.00 66.02 67.05 2crl s SER 96 CO 0.66 -0.26 0.78 -0.44 0.98 0.00 0.00 173.24 174.96 2crl s SER 97 N 2.47 7.24 0.00 7.02 0.01 -1.26 -5.20 113.70 123.97 2crl s SER 97 Ca 0.04 1.48 0.00 0.00 1.31 0.00 0.00 55.95 58.77 2crl s SER 97 Cb -0.13 -2.48 0.00 0.00 0.21 0.00 0.00 66.02 63.62 2crl s SER 97 CO -0.11 0.02 0.00 0.61 0.41 0.00 0.00 173.24 174.17