#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 0.36 0.23 1.61 0.01 -1.26 -5.16 113.70 109.50 2crl s SER 2 Ca 0.00 -0.05 -0.12 0.00 1.31 0.00 0.00 55.95 57.09 2crl s SER 2 Cb 0.00 -0.07 -0.00 0.00 0.21 0.00 0.00 66.02 66.15 2crl s SER 2 CO 0.00 0.01 0.44 -0.44 0.41 0.00 0.00 173.24 173.66 2crl s SER 3 N 0.13 -0.07 0.00 2.44 0.01 -1.26 -5.16 113.70 109.79 2crl s SER 3 Ca -0.01 -0.92 0.00 0.00 1.31 0.00 0.00 55.95 56.33 2crl s SER 3 Cb -0.03 0.55 0.00 0.00 0.21 0.00 0.00 66.02 66.75 2crl s SER 3 CO -0.00 -1.09 0.00 0.61 0.41 0.00 0.00 173.24 173.17 2crl n GLY 4 N -0.35 2.92 3.66 3.44 0.00 -1.26 -5.12 105.19 108.47 2crl n GLY 4 Ca -0.03 -0.10 -0.39 0.00 0.00 0.00 0.00 46.02 45.51 2crl n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2crl s SER 5 N 0.00 6.54 0.28 1.61 0.15 -1.26 -4.96 113.70 116.07 2crl s SER 5 Ca 0.00 0.64 0.02 0.00 0.70 0.00 0.00 55.95 57.31 2crl s SER 5 Cb 0.00 -2.28 0.69 0.00 -1.71 0.00 0.00 66.02 62.72 2crl s SER 5 CO 0.00 -0.17 1.43 -1.20 1.20 0.00 0.00 173.24 174.50 2crl n SER 6 N 4.80 -0.11 -3.13 5.45 7.64 -1.26 -4.85 113.62 122.16 2crl n SER 6 Ca -0.05 1.55 -0.18 0.00 1.01 0.00 0.00 58.87 61.20 2crl n SER 6 Cb 0.50 -0.56 0.02 0.00 -1.01 0.00 0.00 64.21 63.16 2crl n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2crl n GLY 7 N -1.46 -0.96 3.18 0.23 0.00 -1.26 -5.03 105.19 99.89 2crl n GLY 7 Ca 0.21 0.98 -0.10 0.00 0.00 0.00 0.00 46.02 47.11 2crl n GLY 7 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2crl s MET 8 N -2.23 1.00 0.22 1.61 1.00 -1.26 -5.18 119.30 114.45 2crl s MET 8 Ca 0.24 -1.43 -0.20 0.00 0.00 0.00 0.00 55.69 54.30 2crl s MET 8 Cb -0.04 0.26 0.03 0.00 0.00 0.00 0.00 34.83 35.09 2crl s MET 8 CO 0.72 -0.30 0.61 0.00 0.00 0.00 0.00 175.02 176.05 2crl s ALA 9 N -4.05 -1.19 0.14 3.03 0.00 -1.26 -5.19 121.76 113.24 2crl s ALA 9 Ca 0.25 -0.09 -0.19 0.00 0.00 0.00 0.00 51.96 51.93 2crl s ALA 9 Cb 0.07 0.87 0.05 0.00 0.00 0.00 0.00 23.12 24.11 2crl s ALA 9 CO 0.03 -0.88 0.49 -1.54 0.00 0.00 0.00 175.76 173.86 2crl s SER 10 N -2.86 -0.39 -0.12 0.00 1.04 -1.26 -5.16 113.70 104.95 2crl s SER 10 Ca 0.08 -0.18 0.02 0.00 0.48 0.00 0.00 55.95 56.36 2crl s SER 10 Cb -0.03 0.53 0.01 0.00 0.10 0.00 0.00 66.02 66.64 2crl s SER 10 CO -0.02 -0.91 -0.19 -0.62 0.98 0.00 0.00 173.24 172.48 2crl s ASP 11 N -2.78 2.80 0.39 7.02 2.15 -1.26 -5.13 116.67 119.86 2crl s ASP 11 Ca 0.02 -0.52 0.08 0.00 0.43 0.00 0.00 52.55 52.56 2crl s ASP 11 Cb 0.00 -1.28 -0.02 0.00 -0.30 0.00 0.00 42.92 41.32 2crl s ASP 11 CO -0.12 0.07 0.35 -0.94 -0.17 0.00 0.00 175.17 174.35 2crl s SER 12 N 0.81 5.12 0.00 -0.34 1.04 -1.26 -5.14 113.70 113.93 2crl s SER 12 Ca -0.09 -0.67 0.00 0.00 0.48 0.00 0.00 55.95 55.67 2crl s SER 12 Cb -0.16 -0.69 0.00 0.00 0.10 0.00 0.00 66.02 65.27 2crl s SER 12 CO -0.00 -0.56 0.00 0.61 0.98 0.00 0.00 173.24 174.27 2crl n GLY 13 N -1.49 3.63 1.05 7.32 0.00 -1.26 -5.10 105.19 109.34 2crl n GLY 13 Ca 0.02 -1.51 0.00 0.00 0.00 0.00 0.00 46.02 44.53 2crl n GLY 13 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2crl n ASN 14 N -2.44 0.46 -4.01 1.61 5.15 -1.26 -5.00 115.26 109.77 2crl n ASN 14 Ca 0.00 0.06 -0.32 0.00 -0.60 0.00 0.00 54.58 53.72 2crl n ASN 14 Cb 0.00 -0.13 -0.06 0.00 -0.53 0.00 0.00 39.78 39.06 2crl n ASN 14 CO 0.00 0.00 0.00 1.67 1.40 0.00 0.00 177.26 180.33 2crl n GLN 15 N -3.20 -1.28 -2.98 1.20 7.27 -1.26 -4.80 117.38 112.33 2crl n GLN 15 Ca 0.00 0.10 -0.44 0.00 0.07 0.00 0.00 57.00 56.73 2crl n GLN 15 Cb 0.28 -4.61 -0.00 0.00 2.41 0.00 0.00 30.24 28.32 2crl n GLN 15 CO 0.00 0.00 0.00 0.20 0.07 0.00 0.00 177.06 177.33 2crl s GLY 16 N -2.91 2.45 -0.17 1.69 0.00 -1.26 -4.93 107.32 102.19 2crl s GLY 16 Ca 0.62 -3.37 0.00 0.00 0.00 0.00 0.00 44.72 41.97 2crl s GLY 16 CO 0.77 1.99 -0.09 -1.59 0.00 0.00 0.00 173.10 174.17 2crl s THR 17 N 1.40 1.39 -0.30 0.90 2.01 -1.26 -5.09 115.64 114.68 2crl s THR 17 Ca 0.41 -0.73 -0.29 0.00 0.31 0.00 0.00 61.69 61.39 2crl s THR 17 Cb -0.03 -1.46 -0.01 0.00 0.01 0.00 0.00 72.50 71.01 2crl s THR 17 CO -0.01 0.24 1.47 -0.22 -0.69 0.00 0.00 174.62 175.42 2crl s LEU 18 N 1.52 3.78 0.11 4.42 0.20 -1.26 -4.40 118.68 123.05 2crl s LEU 18 Ca 0.01 1.26 0.05 0.00 0.69 0.00 0.00 54.13 56.15 2crl s LEU 18 Cb -0.15 -3.54 -0.04 0.00 -0.43 0.00 0.00 46.19 42.04 2crl s LEU 18 CO -0.09 -1.28 -0.13 0.00 -0.29 0.00 0.00 176.35 174.57 2crl s THR 20 N -2.08 4.81 -0.14 0.00 2.01 -1.26 -2.41 115.64 116.57 2crl s THR 20 Ca 0.06 -0.36 -0.25 0.00 0.31 0.00 0.00 61.69 61.46 2crl s THR 20 Cb -0.05 -4.32 -0.02 0.00 0.01 0.00 0.00 72.50 68.11 2crl s THR 20 CO 0.02 -0.83 0.80 -0.76 -0.69 0.00 0.00 174.62 173.16 2crl s LEU 21 N 2.81 4.21 -0.17 4.42 1.43 -0.66 -2.02 118.68 128.71 2crl s LEU 21 Ca 0.17 1.18 -0.15 0.00 -1.03 0.00 0.00 54.13 54.31 2crl s LEU 21 Cb -0.18 -3.19 -0.04 0.00 0.03 0.00 0.00 46.19 42.80 2crl s LEU 21 CO 0.13 -0.32 0.33 -1.61 0.23 0.00 0.00 176.35 175.11 2crl s GLU 22 N 1.79 4.24 0.05 1.70 2.02 -1.26 -0.40 118.70 126.84 2crl s GLU 22 Ca 0.38 0.14 0.04 0.00 0.02 0.00 0.00 54.97 55.55 2crl s GLU 22 Cb -0.17 -3.46 -0.02 0.00 0.10 0.00 0.00 34.13 30.58 2crl s GLU 22 CO 0.14 0.16 -0.12 -0.06 0.02 0.00 0.00 175.26 175.40 2crl s PHE 23 N 0.70 1.08 -0.60 1.61 0.08 -0.69 -1.49 117.98 118.66 2crl s PHE 23 Ca 0.18 -0.40 -0.12 0.00 0.12 0.00 0.00 56.93 56.71 2crl s PHE 23 Cb -0.14 -0.63 0.15 0.00 -0.57 0.00 0.00 43.02 41.84 2crl s PHE 23 CO 0.05 0.02 0.50 0.00 -0.10 0.00 0.00 175.22 175.70 2crl s ALA 24 N -1.06 3.66 -0.14 5.36 0.00 0.16 -0.41 121.76 129.32 2crl s ALA 24 Ca -0.02 -2.82 -0.06 0.00 0.00 0.00 0.00 51.96 49.06 2crl s ALA 24 Cb -0.09 -3.10 -0.04 0.00 0.00 0.00 0.00 23.12 19.89 2crl s ALA 24 CO 0.01 -2.05 0.09 0.08 0.00 0.00 0.00 175.76 173.89 2crl s VAL 25 N 0.97 5.04 -0.37 0.00 1.01 -0.74 -1.66 120.40 124.64 2crl s VAL 25 Ca 0.09 0.04 -0.19 0.00 0.00 0.00 0.00 61.98 61.92 2crl s VAL 25 Cb -0.23 -3.21 0.00 0.00 0.00 0.00 0.00 36.38 32.94 2crl s VAL 25 CO -0.02 0.55 0.57 -1.58 0.00 0.00 0.00 175.10 174.62 2crl s GLN 26 N -0.44 3.57 0.40 2.72 -0.44 -1.26 -4.21 119.66 120.00 2crl s GLN 26 Ca 0.10 -0.14 0.07 0.00 -2.50 0.00 0.00 55.36 52.89 2crl s GLN 26 Cb -0.12 -3.84 -0.06 0.00 -1.64 0.00 0.00 33.01 27.36 2crl s GLN 26 CO 0.02 -0.74 0.14 -1.64 0.50 0.00 0.00 175.29 173.57 2crl s MET 27 N 2.55 2.17 0.00 1.67 -1.94 -1.26 -4.86 119.30 117.63 2crl s MET 27 Ca 0.21 -1.87 0.00 0.00 -1.71 0.00 0.00 55.69 52.32 2crl s MET 27 Cb -0.15 -1.93 0.00 0.00 2.01 0.00 0.00 34.83 34.76 2crl s MET 27 CO 0.15 -0.07 0.00 0.25 -0.01 0.00 0.00 175.02 175.33 2crl n THR 28 N -1.17 0.00 -4.19 2.05 -2.24 -1.26 -5.06 114.28 102.41 2crl n THR 28 Ca -0.02 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.64 2crl n THR 28 Cb 0.65 -0.68 -0.05 0.00 -2.10 0.00 0.00 70.33 68.15 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 0.00 0.06 -0.08 0.00 5.75 -2.00 -3.14 115.11 115.70 2crl h GLN 30 Ca -0.15 -0.00 0.01 0.00 -0.15 0.00 0.00 58.65 58.35 2crl h GLN 30 Cb 0.73 -0.01 -0.01 0.00 1.07 0.00 0.00 27.48 29.26 2crl h GLN 30 CO 0.22 0.04 -0.05 0.43 -2.65 0.00 0.00 178.83 176.83 2crl n SER 31 N -5.15 -0.08 -0.35 -0.69 7.64 -1.26 0.30 113.62 114.02 2crl n SER 31 Ca -0.02 0.77 0.01 0.00 1.01 0.00 0.00 58.87 60.64 2crl n SER 31 Cb 0.12 -0.33 0.06 0.00 -1.01 0.00 0.00 64.21 63.05 2crl n SER 31 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2crl h VAL 33 N 0.00 0.84 -0.55 0.00 2.07 -0.21 -1.28 116.25 117.12 2crl h VAL 33 Ca 0.36 -0.06 0.11 0.00 0.82 0.00 0.00 66.70 67.93 2crl h VAL 33 Cb 0.59 0.66 -0.11 0.00 -1.52 0.00 0.00 31.29 30.91 2crl h VAL 33 CO -0.94 0.03 -0.21 -0.78 0.02 0.00 0.00 177.57 175.69 2crl h ASP 34 N 0.17 -0.75 0.79 0.57 3.58 0.21 -0.71 116.42 120.28 2crl h ASP 34 Ca 0.15 0.19 -0.04 0.00 0.42 0.00 0.00 57.03 57.75 2crl h ASP 34 Cb 0.16 0.43 0.01 0.00 1.72 0.00 0.00 39.33 41.65 2crl h ASP 34 CO -0.20 -0.24 -0.38 0.00 -2.88 0.00 0.00 179.24 175.54 2crl h ALA 35 N 1.34 -1.06 -1.14 -0.78 0.00 -0.95 -1.48 119.26 115.18 2crl h ALA 35 Ca 0.26 -0.24 0.40 0.00 0.00 0.00 0.00 54.91 55.32 2crl h ALA 35 Cb 0.48 0.41 -0.15 0.00 0.00 0.00 0.00 17.79 18.53 2crl h ALA 35 CO -0.61 -1.04 0.69 0.28 0.00 0.00 0.00 179.25 178.57 2crl h VAL 36 N -1.19 0.15 0.12 0.00 2.07 -0.79 0.38 116.25 116.99 2crl h VAL 36 Ca -0.11 -0.05 -0.01 0.00 0.82 0.00 0.00 66.70 67.36 2crl h VAL 36 Cb 0.83 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.60 2crl h VAL 36 CO 0.18 0.03 -0.06 0.03 0.02 0.00 0.00 177.57 177.76 2crl h ARG 37 N 0.14 -0.16 -0.27 1.57 3.08 -0.93 -3.20 114.38 114.60 2crl h ARG 37 Ca 0.80 0.01 0.08 0.00 0.07 0.00 0.00 59.98 60.94 2crl h ARG 37 Cb 2.22 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 32.29 2crl h ARG 37 CO -0.56 0.32 0.20 -0.22 -1.07 0.00 0.00 179.97 178.64 2crl h LYS 38 N -0.79 0.01 0.00 0.04 3.64 0.34 1.84 116.57 121.65 2crl h LYS 38 Ca -0.02 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 2crl h LYS 38 Cb 0.55 -0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.37 2crl h LYS 38 CO 0.03 0.00 -0.05 1.03 -2.27 0.00 0.00 179.45 178.19 2crl h SER 39 N 0.01 0.00 0.00 4.20 0.87 -0.39 -2.96 113.55 115.27 2crl h SER 39 Ca 0.13 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.69 2crl h SER 39 Cb 0.51 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.47 2crl h SER 39 CO -0.00 0.05 -0.02 0.18 -0.53 0.00 0.00 176.83 176.51 2crl n LEU 40 N -3.32 0.72 -4.60 2.23 4.77 0.38 -4.92 117.00 112.26 2crl n LEU 40 Ca -0.01 -0.77 -0.43 0.00 -0.03 0.00 0.00 56.01 54.77 2crl n LEU 40 Cb 0.21 -0.01 -0.02 0.00 -2.33 0.00 0.00 43.42 41.27 2crl n LEU 40 CO 0.26 0.19 1.22 -1.58 -1.33 0.00 0.00 177.39 176.16 2crl s GLN 41 N -0.39 3.57 -1.29 3.23 -0.44 0.60 -3.57 119.66 121.36 2crl s GLN 41 Ca 0.01 0.89 -0.04 0.00 -2.50 0.00 0.00 55.36 53.71 2crl s GLN 41 Cb 0.01 -4.02 0.01 0.00 -1.64 0.00 0.00 33.01 27.37 2crl s GLN 41 CO 0.00 -1.57 1.00 0.41 0.50 0.00 0.00 175.29 175.63 2crl n GLY 42 N 5.08 -0.42 3.72 2.59 0.00 -1.26 -4.93 105.19 109.97 2crl n GLY 42 Ca 0.16 0.16 -0.35 0.00 0.00 0.00 0.00 46.02 45.99 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 -3.39 4.78 0.21 1.61 1.01 -1.23 -5.05 120.40 118.33 2crl s VAL 43 Ca 0.23 -0.06 -0.24 0.00 0.00 0.00 0.00 61.98 61.92 2crl s VAL 43 Cb -0.11 -3.08 -0.15 0.00 0.00 0.00 0.00 36.38 33.05 2crl s VAL 43 CO 0.75 0.56 0.40 0.00 0.00 0.00 0.00 175.10 176.81 2crl n ALA 44 N 2.56 -2.68 0.00 5.51 0.00 -1.26 -0.62 120.51 124.02 2crl n ALA 44 Ca -0.18 0.34 0.00 0.00 0.00 0.00 0.00 53.44 53.60 2crl n ALA 44 Cb 0.54 -1.40 0.00 0.00 0.00 0.00 0.00 19.45 18.58 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 1.81 1.45 3.76 0.00 0.00 -1.26 -4.94 105.19 106.01 2crl n GLY 45 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 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 0.00 2.61 -0.07 1.61 1.01 0.21 -3.82 120.40 121.96 2crl s VAL 46 Ca 0.00 0.56 0.06 0.00 0.00 0.00 0.00 61.98 62.60 2crl s VAL 46 Cb 0.00 -3.36 -0.08 0.00 0.00 0.00 0.00 36.38 32.94 2crl s VAL 46 CO 0.00 0.11 0.02 0.00 0.00 0.00 0.00 175.10 175.23 2crl n GLN 47 N 1.50 2.76 -3.52 2.72 -0.00 0.18 -4.53 117.38 116.49 2crl n GLN 47 Ca 0.03 -0.00 -0.14 0.00 -0.00 0.00 0.00 57.00 56.89 2crl n GLN 47 Cb 0.41 -1.18 -0.05 0.00 -0.00 0.00 0.00 30.24 29.42 2crl n GLN 47 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.06 177.40 2crl s ASP 48 N -3.89 -0.54 -0.13 2.61 2.15 -0.91 -5.01 116.67 110.94 2crl s ASP 48 Ca -0.04 0.47 -0.04 0.00 0.43 0.00 0.00 52.55 53.37 2crl s ASP 48 Cb 0.02 0.47 0.06 0.00 -0.30 0.00 0.00 42.92 43.17 2crl s ASP 48 CO 0.28 -0.59 0.13 -0.69 -0.17 0.00 0.00 175.17 174.12 2crl s VAL 49 N -1.71 -0.18 -0.28 1.11 1.01 -1.26 0.70 120.40 119.79 2crl s VAL 49 Ca -0.05 0.10 -0.11 0.00 0.00 0.00 0.00 61.98 61.91 2crl s VAL 49 Cb -0.00 -0.44 -0.05 0.00 0.00 0.00 0.00 36.38 35.89 2crl s VAL 49 CO 0.03 -0.06 0.19 -1.61 0.00 0.00 0.00 175.10 173.65 2crl s GLU 50 N 2.22 3.95 -0.34 2.72 2.02 0.37 -4.96 118.70 124.68 2crl s GLU 50 Ca 0.04 -0.32 -0.07 0.00 0.02 0.00 0.00 54.97 54.64 2crl s GLU 50 Cb -0.14 -3.66 0.04 0.00 0.10 0.00 0.00 34.13 30.47 2crl s GLU 50 CO -0.08 -0.18 0.11 0.08 0.02 0.00 0.00 175.26 175.21 2crl s VAL 51 N 1.76 3.81 -0.48 2.63 1.01 -1.26 0.84 120.40 128.70 2crl s VAL 51 Ca 0.07 -1.14 -0.14 0.00 0.00 0.00 0.00 61.98 60.77 2crl s VAL 51 Cb -0.16 -3.16 0.09 0.00 0.00 0.00 0.00 36.38 33.15 2crl s VAL 51 CO 0.11 -0.19 0.40 -1.00 0.00 0.00 0.00 175.10 174.42 2crl s HIS 52 N 1.40 3.27 0.16 5.22 3.76 0.23 -4.91 115.29 124.42 2crl s HIS 52 Ca -0.01 -1.12 0.10 0.00 -0.15 0.00 0.00 55.06 53.87 2crl s HIS 52 Cb -0.20 -3.29 0.09 0.00 1.11 0.00 0.00 32.58 30.30 2crl s HIS 52 CO 0.03 -0.86 1.45 1.25 -0.85 0.00 0.00 174.74 175.76 2crl h LEU 53 N 8.73 0.00 0.17 0.89 5.85 -1.94 0.58 115.31 129.58 2crl h LEU 53 Ca -0.28 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.44 2crl h LEU 53 Cb 1.10 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 42.13 2crl h LEU 53 CO 0.90 0.77 -0.11 -0.33 -0.34 0.00 0.00 178.44 179.33 2crl h GLU 54 N 0.00 -0.26 -0.73 1.25 5.08 -1.93 -2.76 114.58 115.23 2crl h GLU 54 Ca -0.01 0.02 -0.26 0.00 -1.00 0.00 0.00 59.36 58.11 2crl h GLU 54 Cb 1.42 0.06 -0.15 0.00 0.50 0.00 0.00 28.75 30.57 2crl h GLU 54 CO 0.10 -0.18 0.30 -0.25 -1.00 0.00 0.00 179.01 177.98 2crl n ASP 55 N -5.22 4.39 -4.27 1.42 8.00 -1.24 -4.92 116.55 114.71 2crl n ASP 55 Ca -0.08 -3.33 -0.37 0.00 0.71 0.00 0.00 54.79 51.71 2crl n ASP 55 Cb 0.14 -0.74 -0.07 0.00 -0.02 0.00 0.00 41.12 40.43 2crl n ASP 55 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2crl n GLN 56 N -0.45 -0.97 -4.19 -1.24 1.13 -0.77 -4.90 117.38 106.00 2crl n GLN 56 Ca 0.43 0.12 -0.22 0.00 -1.94 0.00 0.00 57.00 55.38 2crl n GLN 56 Cb 1.39 -4.62 -0.06 0.00 0.11 0.00 0.00 30.24 27.05 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 -6.90 2.56 -0.28 -1.09 -1.94 0.20 -1.79 119.30 110.06 2crl s MET 57 Ca 0.73 -1.29 -0.00 0.00 -1.71 0.00 0.00 55.69 53.42 2crl s MET 57 Cb -0.43 -2.33 0.16 0.00 2.01 0.00 0.00 34.83 34.25 2crl s MET 57 CO 0.90 0.34 0.48 0.08 -0.01 0.00 0.00 175.02 176.81 2crl s VAL 58 N -2.26 -0.79 0.16 -6.03 1.01 0.45 0.74 120.40 113.68 2crl s VAL 58 Ca 0.33 -0.07 -0.06 0.00 0.00 0.00 0.00 61.98 62.18 2crl s VAL 58 Cb -0.07 -0.93 -0.06 0.00 0.00 0.00 0.00 36.38 35.33 2crl s VAL 58 CO 0.22 -0.09 0.41 -0.76 0.00 0.00 0.00 175.10 174.88 2crl s LEU 59 N 2.69 4.25 -0.21 3.92 1.43 0.25 -1.71 118.68 129.29 2crl s LEU 59 Ca 0.15 0.65 -0.02 0.00 -1.03 0.00 0.00 54.13 53.88 2crl s LEU 59 Cb -0.14 -3.38 0.06 0.00 0.03 0.00 0.00 46.19 42.76 2crl s LEU 59 CO -0.21 0.03 0.03 -0.69 0.23 0.00 0.00 176.35 175.74 2crl s VAL 60 N -1.69 0.65 -0.84 -1.59 1.01 0.46 -0.47 120.40 117.93 2crl s VAL 60 Ca 0.42 -0.71 -0.22 0.00 0.00 0.00 0.00 61.98 61.47 2crl s VAL 60 Cb -0.12 -1.17 0.08 0.00 0.00 0.00 0.00 36.38 35.17 2crl s VAL 60 CO 0.24 -0.25 1.19 -1.00 0.00 0.00 0.00 175.10 175.28 2crl s HIS 61 N 1.79 2.70 0.12 5.22 0.09 0.22 -1.65 115.29 123.78 2crl s HIS 61 Ca -0.01 -0.79 -0.05 0.00 -0.00 0.00 0.00 55.06 54.22 2crl s HIS 61 Cb -0.17 -4.45 -0.02 0.00 -0.00 0.00 0.00 32.58 27.93 2crl s HIS 61 CO -0.10 -1.75 0.14 -0.08 -0.00 0.00 0.00 174.74 172.95 2crl s THR 62 N 4.18 0.12 -0.96 1.30 -1.32 -1.01 -0.65 115.64 117.30 2crl s THR 62 Ca 0.34 -1.60 0.27 0.00 -1.21 0.00 0.00 61.69 59.49 2crl s THR 62 Cb -0.07 -1.77 0.12 0.00 -1.51 0.00 0.00 72.50 69.27 2crl s THR 62 CO 0.00 -0.53 1.65 0.35 -2.21 0.00 0.00 174.62 173.88 2crl n THR 63 N -0.10 0.05 -2.52 5.08 -2.24 -1.25 -2.43 114.28 110.88 2crl n THR 63 Ca -0.09 -0.03 -0.33 0.00 -2.27 0.00 0.00 64.05 61.33 2crl n THR 63 Cb 0.63 -0.14 -0.04 0.00 -2.10 0.00 0.00 70.33 68.68 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 -3.16 3.75 0.59 3.22 1.43 -1.26 -4.42 118.68 118.83 2crl s LEU 64 Ca 0.12 1.70 -0.18 0.00 -1.03 0.00 0.00 54.13 54.75 2crl s LEU 64 Cb 0.18 -4.53 -0.04 0.00 0.03 0.00 0.00 46.19 41.83 2crl s LEU 64 CO 0.62 -0.62 1.12 -2.16 0.23 0.00 0.00 176.35 175.55 2crl s PRO 65 N -3.62 3.14 0.14 1.29 0.04 -1.26 -4.81 135.00 129.91 2crl s PRO 65 Ca 0.62 1.52 -0.29 0.00 0.04 0.00 0.00 61.00 62.89 2crl s PRO 65 Cb -0.11 -1.98 -0.04 0.00 0.04 0.00 0.00 34.50 32.40 2crl s PRO 65 CO 0.24 -1.00 1.57 1.03 0.04 0.00 0.00 177.00 178.88 2crl h SER 66 N 0.74 -1.47 -1.01 6.66 0.87 -1.97 0.69 113.55 118.06 2crl h SER 66 Ca -0.49 0.21 0.40 0.00 -1.23 0.00 0.00 61.79 60.68 2crl h SER 66 Cb 1.26 0.62 -0.17 0.00 -0.44 0.00 0.00 62.40 63.66 2crl h SER 66 CO 0.56 -0.41 0.56 0.06 -0.53 0.00 0.00 176.83 177.07 2crl h GLN 67 N -0.42 0.08 0.44 2.24 3.07 -2.00 0.24 115.11 118.76 2crl h GLN 67 Ca 0.10 -0.00 -0.02 0.00 0.09 0.00 0.00 58.65 58.81 2crl h GLN 67 Cb 0.61 -0.02 0.00 0.00 0.08 0.00 0.00 27.48 28.16 2crl h GLN 67 CO -0.50 0.05 -0.21 1.49 0.09 0.00 0.00 178.83 179.75 2crl h GLU 68 N 0.08 -0.57 -0.68 0.06 4.81 -1.24 -3.28 114.58 113.76 2crl h GLU 68 Ca 0.82 0.04 0.15 0.00 -0.13 0.00 0.00 59.36 60.24 2crl h GLU 68 Cb 2.13 0.13 -0.11 0.00 0.63 0.00 0.00 28.75 31.52 2crl h GLU 68 CO -0.72 -0.38 0.06 0.28 -0.73 0.00 0.00 179.01 177.52 2crl h VAL 69 N -0.86 0.47 -0.82 0.32 2.07 -0.49 -1.27 116.25 115.66 2crl h VAL 69 Ca -0.06 -0.05 0.17 0.00 0.82 0.00 0.00 66.70 67.58 2crl h VAL 69 Cb 0.45 0.30 -0.16 0.00 -1.52 0.00 0.00 31.29 30.36 2crl h VAL 69 CO 0.10 0.03 -0.17 1.67 0.02 0.00 0.00 177.57 179.22 2crl n GLN 70 N -5.26 -0.07 -0.23 1.57 7.27 0.68 0.18 117.38 121.52 2crl n GLN 70 Ca 0.11 1.28 -0.05 0.00 0.07 0.00 0.00 57.00 58.41 2crl n GLN 70 Cb 0.41 -1.93 0.05 0.00 2.41 0.00 0.00 30.24 31.18 2crl n GLN 70 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 2crl h ALA 71 N 1.65 0.83 -0.89 1.69 0.00 -1.31 0.35 119.26 121.59 2crl h ALA 71 Ca 0.41 -0.05 0.07 0.00 0.00 0.00 0.00 54.91 55.35 2crl h ALA 71 Cb 0.67 -0.27 -0.07 0.00 0.00 0.00 0.00 17.79 18.13 2crl h ALA 71 CO -0.84 0.26 0.55 -0.07 0.00 0.00 0.00 179.25 179.15 2crl h LEU 72 N 0.89 0.85 -0.02 0.00 3.38 0.19 -0.47 115.31 120.13 2crl h LEU 72 Ca 0.24 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.21 2crl h LEU 72 Cb -0.10 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.50 2crl h LEU 72 CO -0.05 0.52 -0.07 -0.07 0.09 0.00 0.00 178.44 178.86 2crl h LEU 73 N 0.97 0.09 -2.18 1.67 3.38 -0.79 -3.13 115.31 115.33 2crl h LEU 73 Ca 0.40 -0.63 0.06 0.00 0.09 0.00 0.00 57.88 57.80 2crl h LEU 73 Cb 0.23 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 2crl h LEU 73 CO -0.19 0.71 0.25 -0.33 0.09 0.00 0.00 178.44 178.96 2crl h GLU 74 N -0.52 0.00 -0.49 1.13 5.08 -0.63 -0.84 114.58 118.31 2crl h GLU 74 Ca -0.00 0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.39 2crl h GLU 74 Cb 0.70 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.93 2crl h GLU 74 CO 0.01 0.00 0.33 0.78 -1.00 0.00 0.00 179.01 179.13 2crl h GLY 75 N 0.00 0.60 2.00 -3.84 0.00 -1.03 -0.49 103.07 100.32 2crl h GLY 75 Ca 0.11 -0.21 -0.02 0.00 0.00 0.00 0.00 47.33 47.21 2crl h GLY 75 CO -0.00 0.18 -0.10 -0.91 0.00 0.00 0.00 176.54 175.70 2crl h THR 76 N 0.52 0.38 0.00 4.70 1.35 -1.29 -3.46 112.91 115.11 2crl h THR 76 Ca 0.20 -0.58 0.00 0.00 -0.55 0.00 0.00 66.41 65.48 2crl h THR 76 Cb 0.15 1.42 0.00 0.00 -1.73 0.00 0.00 68.15 67.99 2crl h THR 76 CO -0.05 0.10 0.00 0.61 -0.25 0.00 0.00 175.52 175.93 2crl n GLY 77 N -0.42 1.79 3.36 5.82 0.00 -0.19 -5.03 105.19 110.52 2crl n GLY 77 Ca -0.01 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.65 1.38 -0.42 1.61 0.52 -1.25 -5.09 118.95 115.04 2crl s ARG 78 Ca 0.00 -1.68 -0.17 0.00 -0.52 0.00 0.00 55.73 53.36 2crl s ARG 78 Cb 0.00 -0.89 0.02 0.00 0.52 0.00 0.00 34.95 34.61 2crl s ARG 78 CO 0.00 0.01 0.44 -1.14 0.02 0.00 0.00 175.30 174.63 2crl s GLN 79 N -3.77 3.09 -0.36 3.54 0.74 -1.26 -4.31 119.66 117.32 2crl s GLN 79 Ca 0.27 -0.78 -0.16 0.00 0.05 0.00 0.00 55.36 54.74 2crl s GLN 79 Cb 0.04 -3.98 -0.00 0.00 1.10 0.00 0.00 33.01 30.17 2crl s GLN 79 CO 0.09 -0.87 0.38 0.00 -0.55 0.00 0.00 175.29 174.34 2crl s ALA 80 N 2.13 3.48 -0.44 1.58 0.00 -1.26 -4.03 121.76 123.22 2crl s ALA 80 Ca 0.12 -1.30 -0.11 0.00 0.00 0.00 0.00 51.96 50.67 2crl s ALA 80 Cb -0.17 -2.88 0.08 0.00 0.00 0.00 0.00 23.12 20.15 2crl s ALA 80 CO 0.13 -1.21 0.31 0.08 0.00 0.00 0.00 175.76 175.08 2crl s VAL 81 N 2.04 4.55 0.02 0.00 1.01 -0.67 -4.81 120.40 122.55 2crl s VAL 81 Ca 0.12 -1.32 -0.35 0.00 0.00 0.00 0.00 61.98 60.43 2crl s VAL 81 Cb -0.17 -3.78 -0.13 0.00 0.00 0.00 0.00 36.38 32.30 2crl s VAL 81 CO 0.12 -0.55 1.70 -0.11 0.00 0.00 0.00 175.10 176.26 2crl n LEU 82 N 5.01 3.08 -0.07 3.92 7.94 -1.26 0.37 117.00 136.00 2crl n LEU 82 Ca -0.11 1.04 -0.04 0.00 -1.11 0.00 0.00 56.01 55.79 2crl n LEU 82 Cb 0.43 -1.36 -0.01 0.00 0.53 0.00 0.00 43.42 43.00 2crl n LEU 82 CO 0.42 -0.26 -0.29 0.11 -1.11 0.00 0.00 177.39 176.26 2crl h LYS 83 N 7.34 0.00 0.00 1.96 1.79 -1.60 -3.46 116.57 122.59 2crl h LYS 83 Ca -0.47 0.00 -0.13 0.00 -2.18 0.00 0.00 60.65 57.88 2crl h LYS 83 Cb 1.27 0.00 -0.12 0.00 -1.58 0.00 0.00 32.23 31.81 2crl h LYS 83 CO 0.91 0.00 -0.23 0.41 -1.08 0.00 0.00 179.45 179.46 2crl n GLY 84 N 1.64 1.01 2.27 3.86 0.00 -1.25 -4.98 105.19 107.74 2crl n GLY 84 Ca -0.06 -0.08 -0.04 0.00 0.00 0.00 0.00 46.02 45.84 2crl n GLY 84 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 2crl n MET 85 N -0.74 -2.36 -0.75 1.61 2.81 -1.26 0.24 117.12 116.67 2crl n MET 85 Ca -0.18 0.01 0.00 0.00 -1.81 0.00 0.00 57.70 55.72 2crl n MET 85 Cb 0.73 -3.54 0.00 0.00 -0.71 0.00 0.00 33.22 29.70 2crl n MET 85 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2crl n GLY 86 N -0.45 0.50 0.09 3.03 0.00 -0.86 -4.08 105.19 103.42 2crl n GLY 86 Ca 0.01 -0.18 -0.16 0.00 0.00 0.00 0.00 46.02 45.69 2crl n GLY 86 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 2crl h SER 87 N 0.00 0.00 0.00 1.61 0.87 -0.51 -3.48 113.55 112.04 2crl h SER 87 Ca 0.00 -0.55 0.00 0.00 -1.23 0.00 0.00 61.79 60.01 2crl h SER 87 Cb 0.37 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.33 2crl h SER 87 CO 0.00 1.21 0.00 0.61 -0.53 0.00 0.00 176.83 178.12 2crl n GLY 88 N 1.52 0.70 3.42 5.77 0.00 -1.26 -5.05 105.19 110.29 2crl n GLY 88 Ca -0.21 -0.72 -0.45 0.00 0.00 0.00 0.00 46.02 44.65 2crl n GLY 88 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2crl s GLN 89 N -0.84 3.74 0.03 1.61 -0.21 -1.26 -5.01 119.66 117.72 2crl s GLN 89 Ca 0.00 -2.16 -0.30 0.00 0.02 0.00 0.00 55.36 52.92 2crl s GLN 89 Cb 0.00 -4.83 -0.07 0.00 1.00 0.00 0.00 33.01 29.11 2crl s GLN 89 CO 0.00 -1.64 1.56 -1.17 -2.12 0.00 0.00 175.29 171.92 2crl s LEU 90 N 1.71 4.34 0.83 2.90 2.96 -1.26 -5.00 118.68 125.16 2crl s LEU 90 Ca 0.32 2.32 -0.11 0.00 -0.22 0.00 0.00 54.13 56.44 2crl s LEU 90 Cb -0.06 -3.56 0.11 0.00 0.50 0.00 0.00 46.19 43.19 2crl s LEU 90 CO -0.07 -0.83 1.18 -1.58 -1.32 0.00 0.00 176.35 173.72 2crl s GLN 91 N 2.69 1.61 -0.17 1.98 0.74 -1.26 -5.11 119.66 120.15 2crl s GLN 91 Ca 0.70 -0.18 -0.30 0.00 0.05 0.00 0.00 55.36 55.63 2crl s GLN 91 Cb -0.36 -1.98 0.13 0.00 1.10 0.00 0.00 33.01 31.90 2crl s GLN 91 CO 0.30 -1.75 1.02 1.21 -0.55 0.00 0.00 175.29 175.51 2crl s ASN 92 N -4.67 -0.35 0.43 6.67 2.47 -1.26 -5.19 114.94 113.06 2crl s ASN 92 Ca 0.65 0.37 0.06 0.00 0.42 0.00 0.00 52.86 54.36 2crl s ASN 92 Cb -0.09 0.28 -0.06 0.00 -1.45 0.00 0.00 41.25 39.94 2crl s ASN 92 CO 0.49 -0.33 0.06 -0.94 -3.72 0.00 0.00 177.10 172.66 2crl s SER 93 N -1.14 4.06 0.00 -4.21 1.04 -1.26 -5.10 113.70 107.09 2crl s SER 93 Ca -0.01 -1.36 0.00 0.00 0.48 0.00 0.00 55.95 55.06 2crl s SER 93 Cb -0.00 -0.22 0.00 0.00 0.10 0.00 0.00 66.02 65.90 2crl s SER 93 CO 0.01 -0.57 0.00 0.61 0.98 0.00 0.00 173.24 174.27 2crl n GLY 94 N -1.11 -1.06 3.69 7.32 0.00 -1.26 -5.13 105.19 107.64 2crl n GLY 94 Ca -0.07 0.60 -0.42 0.00 0.00 0.00 0.00 46.02 46.13 2crl n GLY 94 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2crl s PRO 95 N 0.00 4.27 -0.12 1.61 0.04 -1.26 -5.00 135.00 134.53 2crl s PRO 95 Ca 0.00 2.02 -0.27 0.00 0.04 0.00 0.00 61.00 62.79 2crl s PRO 95 Cb 0.00 -3.59 0.07 0.00 0.04 0.00 0.00 34.50 31.01 2crl s PRO 95 CO 0.00 -0.61 0.65 0.45 0.04 0.00 0.00 177.00 177.53 2crl s SER 96 N 2.00 -0.64 -0.16 6.66 0.15 -1.26 -5.18 113.70 115.28 2crl s SER 96 Ca 0.65 0.91 -0.28 0.00 0.70 0.00 0.00 55.95 57.94 2crl s SER 96 Cb -0.33 0.84 0.08 0.00 -1.71 0.00 0.00 66.02 64.90 2crl s SER 96 CO 0.27 -0.46 0.74 -0.55 1.20 0.00 0.00 173.24 174.45 2crl s SER 97 N -0.62 -0.66 0.00 5.45 0.15 -1.26 -5.34 113.70 111.42 2crl s SER 97 Ca -0.07 0.99 0.00 0.00 0.70 0.00 0.00 55.95 57.57 2crl s SER 97 Cb -0.02 0.91 0.00 0.00 -1.71 0.00 0.00 66.02 65.20 2crl s SER 97 CO 0.06 -0.42 0.00 0.61 1.20 0.00 0.00 173.24 174.69