#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr3 s SER 2 N 0.00 6.50 0.09 1.61 0.01 -1.26 -4.98 113.70 115.67 2cr3 s SER 2 Ca 0.00 -1.57 -0.36 0.00 1.31 0.00 0.00 55.95 55.34 2cr3 s SER 2 Cb 0.00 -2.50 -0.18 0.00 0.21 0.00 0.00 66.02 63.55 2cr3 s SER 2 CO 0.00 -1.36 1.01 -0.24 0.41 0.00 0.00 173.24 173.06 2cr3 n SER 3 N 7.97 0.24 -3.75 2.44 2.88 -1.26 -4.97 113.62 117.18 2cr3 n SER 3 Ca 0.25 1.15 -0.12 0.00 -1.33 0.00 0.00 58.87 58.81 2cr3 n SER 3 Cb 0.50 -1.03 -0.12 0.00 -0.75 0.00 0.00 64.21 62.81 2cr3 n SER 3 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2cr3 s GLY 4 N -0.15 -0.19 -0.50 0.46 0.00 -1.26 -5.12 107.32 100.56 2cr3 s GLY 4 Ca 0.81 0.95 -0.16 0.00 0.00 0.00 0.00 44.72 46.32 2cr3 s GLY 4 CO 0.55 1.03 0.47 -0.56 0.00 0.00 0.00 173.10 174.59 2cr3 s SER 5 N 0.77 6.17 -0.17 1.64 0.01 -1.26 -4.91 113.70 115.94 2cr3 s SER 5 Ca -0.05 -1.42 -0.25 0.00 1.31 0.00 0.00 55.95 55.55 2cr3 s SER 5 Cb -0.06 -2.21 -0.23 0.00 0.21 0.00 0.00 66.02 63.73 2cr3 s SER 5 CO -0.05 -0.76 0.48 -1.28 0.41 0.00 0.00 173.24 172.04 2cr3 h SER 6 N 8.84 0.02 0.00 2.44 0.87 -2.03 -3.47 113.55 120.22 2cr3 h SER 6 Ca -0.29 -0.74 0.00 0.00 -1.23 0.00 0.00 61.79 59.53 2cr3 h SER 6 Cb 1.10 -0.01 0.00 0.00 -0.44 0.00 0.00 62.40 63.06 2cr3 h SER 6 CO 0.94 1.28 0.00 0.61 -0.53 0.00 0.00 176.83 179.13 2cr3 n GLY 7 N 1.53 -1.60 3.58 5.77 0.00 -1.26 -5.18 105.19 108.03 2cr3 n GLY 7 Ca -0.22 0.95 -0.26 0.00 0.00 0.00 0.00 46.02 46.49 2cr3 n GLY 7 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2cr3 s VAL 8 N 0.00 2.29 -0.38 1.61 -7.23 -1.26 -5.11 120.40 110.32 2cr3 s VAL 8 Ca 0.00 -2.10 -0.20 0.00 -1.81 0.00 0.00 61.98 57.87 2cr3 s VAL 8 Cb 0.00 -2.75 0.01 0.00 0.56 0.00 0.00 36.38 34.20 2cr3 s VAL 8 CO 0.00 -0.16 0.60 -1.83 -0.31 0.00 0.00 175.10 173.40 2cr3 s GLU 9 N -3.66 3.51 -0.72 4.82 -1.05 -1.26 -5.01 118.70 115.32 2cr3 s GLU 9 Ca 0.34 -0.17 -0.11 0.00 -0.15 0.00 0.00 54.97 54.87 2cr3 s GLU 9 Cb 0.03 -3.86 0.19 0.00 -0.44 0.00 0.00 34.13 30.05 2cr3 s GLU 9 CO 0.18 -0.81 0.63 0.08 0.95 0.00 0.00 175.26 176.28 2cr3 s VAL 10 N 2.65 4.98 -0.28 1.83 1.01 -1.26 -3.38 120.40 125.94 2cr3 s VAL 10 Ca 0.22 -2.45 -0.28 0.00 0.00 0.00 0.00 61.98 59.47 2cr3 s VAL 10 Cb -0.15 -4.14 -0.05 0.00 0.00 0.00 0.00 36.38 32.05 2cr3 s VAL 10 CO 0.16 -0.95 2.16 -0.70 0.00 0.00 0.00 175.10 175.76 2cr3 s GLU 11 N 0.34 3.02 0.42 2.72 2.12 -0.93 -4.61 118.70 121.78 2cr3 s GLU 11 Ca 0.15 1.81 -0.21 0.00 0.36 0.00 0.00 54.97 57.08 2cr3 s GLU 11 Cb -0.16 -4.37 -0.11 0.00 0.26 0.00 0.00 34.13 29.75 2cr3 s GLU 11 CO -0.06 -2.22 0.95 0.45 -0.54 0.00 0.00 175.26 173.84 2cr3 s SER 12 N 8.39 6.98 0.23 -1.70 0.15 -1.26 0.09 113.70 126.58 2cr3 s SER 12 Ca 0.96 1.70 -0.00 0.00 0.70 0.00 0.00 55.95 59.31 2cr3 s SER 12 Cb -0.29 -2.54 -0.03 0.00 -1.71 0.00 0.00 66.02 61.45 2cr3 s SER 12 CO 0.33 -0.33 0.19 -0.36 1.20 0.00 0.00 173.24 174.28 2cr3 s PHE 13 N -2.12 1.21 -0.27 3.44 0.40 0.43 -4.85 117.98 116.22 2cr3 s PHE 13 Ca 0.61 -1.38 -0.12 0.00 -0.60 0.00 0.00 56.93 55.43 2cr3 s PHE 13 Cb -0.10 -0.52 0.10 0.00 0.51 0.00 0.00 43.02 43.01 2cr3 s PHE 13 CO 0.14 -0.72 0.62 -1.17 0.70 0.00 0.00 175.22 174.79 2cr3 s LEU 14 N -3.19 -0.91 0.00 -0.37 1.98 -1.26 -3.78 118.68 111.15 2cr3 s LEU 14 Ca 0.38 1.43 -0.00 0.00 -2.89 0.00 0.00 54.13 53.05 2cr3 s LEU 14 Cb 0.05 2.16 0.00 0.00 0.66 0.00 0.00 46.19 49.07 2cr3 s LEU 14 CO 0.15 -0.23 0.25 1.33 -1.89 0.00 0.00 176.35 175.96 2cr3 n VAL 15 N 4.84 0.00 -4.36 1.68 0.24 0.69 -4.96 118.33 116.47 2cr3 n VAL 15 Ca -0.16 -0.97 -0.18 0.00 -2.04 0.00 0.00 64.34 60.99 2cr3 n VAL 15 Cb 0.54 0.58 -0.10 0.00 -1.47 0.00 0.00 33.84 33.39 2cr3 n VAL 15 CO 0.00 0.00 0.00 -1.38 -2.14 0.00 0.00 176.83 173.31 2cr3 s HIS 16 N -3.79 1.67 -0.80 6.34 -3.43 -1.25 0.15 115.29 114.18 2cr3 s HIS 16 Ca 0.16 -1.10 -0.25 0.00 -0.80 0.00 0.00 55.06 53.06 2cr3 s HIS 16 Cb -0.00 -1.02 -0.04 0.00 -1.43 0.00 0.00 32.58 30.09 2cr3 s HIS 16 CO 0.11 -0.22 1.92 -1.25 -2.00 0.00 0.00 174.74 173.31 2cr3 s PRO 17 N -3.98 2.57 0.00 -0.38 0.04 -1.26 -2.29 135.00 129.70 2cr3 s PRO 17 Ca 0.37 0.02 0.00 0.00 0.04 0.00 0.00 61.00 61.43 2cr3 s PRO 17 Cb 0.08 -4.84 0.00 0.00 0.04 0.00 0.00 34.50 29.78 2cr3 s PRO 17 CO 0.14 -3.17 0.00 0.41 0.04 0.00 0.00 177.00 174.42 2cr3 n GLY 18 N 6.47 0.50 1.76 0.56 0.00 -0.39 -4.92 105.19 109.17 2cr3 n GLY 18 Ca 0.34 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.24 2cr3 n GLY 18 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2cr3 n ASP 19 N 0.00 0.35 -4.24 1.61 9.92 -0.97 -4.03 116.55 119.20 2cr3 n ASP 19 Ca 0.00 -1.38 -0.38 0.00 -0.53 0.00 0.00 54.79 52.50 2cr3 n ASP 19 Cb 0.00 -0.37 -0.12 0.00 -0.64 0.00 0.00 41.12 39.99 2cr3 n ASP 19 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 2cr3 s LEU 20 N 0.00 4.57 -0.70 0.64 2.96 -1.26 -1.09 118.68 123.80 2cr3 s LEU 20 Ca 0.32 -1.35 -0.27 0.00 -0.22 0.00 0.00 54.13 52.60 2cr3 s LEU 20 Cb -0.01 -1.87 0.03 0.00 0.50 0.00 0.00 46.19 44.84 2cr3 s LEU 20 CO 0.22 -0.39 1.28 -0.22 -1.32 0.00 0.00 176.35 175.92 2cr3 s LEU 21 N 1.35 3.23 -0.13 -0.68 2.96 -0.44 -4.87 118.68 120.10 2cr3 s LEU 21 Ca 0.00 -0.29 -0.03 0.00 -0.22 0.00 0.00 54.13 53.60 2cr3 s LEU 21 Cb -0.21 -2.70 -0.03 0.00 0.50 0.00 0.00 46.19 43.76 2cr3 s LEU 21 CO 0.01 -1.78 -0.04 -1.10 -1.32 0.00 0.00 176.35 172.12 2cr3 s GLN 22 N 5.61 3.44 0.41 1.98 -0.21 -1.26 -1.01 119.66 128.63 2cr3 s GLN 22 Ca 0.38 -0.51 0.04 0.00 0.02 0.00 0.00 55.36 55.29 2cr3 s GLN 22 Cb -0.08 -2.85 -0.04 0.00 1.00 0.00 0.00 33.01 31.04 2cr3 s GLN 22 CO 0.18 0.37 0.06 -0.51 -2.12 0.00 0.00 175.29 173.26 2cr3 s LEU 23 N 0.02 2.24 -0.15 2.90 1.43 0.36 -4.96 118.68 120.53 2cr3 s LEU 23 Ca 0.00 -1.54 -0.15 0.00 -1.03 0.00 0.00 54.13 51.41 2cr3 s LEU 23 Cb -0.13 -0.44 0.04 0.00 0.03 0.00 0.00 46.19 45.68 2cr3 s LEU 23 CO 0.03 -0.75 0.42 -0.60 0.23 0.00 0.00 176.35 175.67 2cr3 s ARG 24 N -3.80 0.51 -0.25 1.70 3.52 -1.26 -3.09 118.95 116.28 2cr3 s ARG 24 Ca 0.25 0.52 -0.02 0.00 -0.13 0.00 0.00 55.73 56.35 2cr3 s ARG 24 Cb 0.05 0.25 0.02 0.00 -1.56 0.00 0.00 34.95 33.71 2cr3 s ARG 24 CO 0.13 -0.07 -0.05 0.00 -0.81 0.00 0.00 175.30 174.49 2cr3 s ARG 26 N 1.34 3.04 0.46 0.00 0.52 -1.26 -4.92 118.95 118.12 2cr3 s ARG 26 Ca 0.00 1.74 0.05 0.00 -0.52 0.00 0.00 55.73 57.01 2cr3 s ARG 26 Cb -0.17 -4.35 0.08 0.00 0.52 0.00 0.00 34.95 31.03 2cr3 s ARG 26 CO -0.04 -2.21 0.63 1.28 0.02 0.00 0.00 175.30 174.98 2cr3 n LEU 27 N 11.88 0.00 0.00 2.53 4.77 -1.26 -4.99 117.00 129.92 2cr3 n LEU 27 Ca 0.28 -1.79 -0.17 0.00 -0.03 0.00 0.00 56.01 54.30 2cr3 n LEU 27 Cb 0.47 -0.35 -0.06 0.00 -2.33 0.00 0.00 43.42 41.15 2cr3 n LEU 27 CO 0.67 -0.70 -0.10 0.54 -1.33 0.00 0.00 177.39 176.47 2cr3 n ARG 28 N -2.04 0.45 0.01 3.23 1.74 -1.26 -5.03 116.66 113.76 2cr3 n ARG 28 Ca 0.12 -2.62 0.13 0.00 -0.77 0.00 0.00 57.85 54.72 2cr3 n ARG 28 Cb 0.44 1.85 0.50 0.00 -1.02 0.00 0.00 32.46 34.24 2cr3 n ARG 28 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 2cr3 n ASP 29 N -1.85 0.19 -0.09 0.55 -0.08 -1.26 -3.71 116.55 110.30 2cr3 n ASP 29 Ca 0.02 0.30 -0.10 0.00 -1.51 0.00 0.00 54.79 53.49 2cr3 n ASP 29 Cb 0.47 -0.30 -0.12 0.00 2.34 0.00 0.00 41.12 43.50 2cr3 n ASP 29 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 2cr3 n ASP 30 N -1.56 1.23 -2.65 1.67 8.00 -1.26 -5.02 116.55 116.96 2cr3 n ASP 30 Ca 0.06 -0.03 -0.28 0.00 0.71 0.00 0.00 54.79 55.25 2cr3 n ASP 30 Cb 0.35 0.57 -0.01 0.00 -0.02 0.00 0.00 41.12 42.00 2cr3 n ASP 30 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 2cr3 n VAL 31 N -2.77 0.91 -0.02 2.53 0.31 -1.24 -4.58 118.33 113.47 2cr3 n VAL 31 Ca -0.31 -0.30 -0.02 0.00 -0.01 0.00 0.00 64.34 63.69 2cr3 n VAL 31 Cb 1.01 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.92 2cr3 n VAL 31 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2cr3 n GLN 32 N 0.68 1.46 -4.04 5.55 6.02 0.11 -4.95 117.38 122.20 2cr3 n GLN 32 Ca 0.09 0.01 -0.14 0.00 -0.01 0.00 0.00 57.00 56.96 2cr3 n GLN 32 Cb 0.19 -1.08 -0.03 0.00 1.02 0.00 0.00 30.24 30.33 2cr3 n GLN 32 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 2cr3 s SER 33 N -4.00 0.77 0.00 1.08 1.04 -1.21 -4.98 113.70 106.39 2cr3 s SER 33 Ca -0.04 -1.43 0.00 0.00 0.48 0.00 0.00 55.95 54.96 2cr3 s SER 33 Cb 0.01 0.70 -0.00 0.00 0.10 0.00 0.00 66.02 66.83 2cr3 s SER 33 CO 0.11 -1.37 -0.00 -0.63 0.98 0.00 0.00 173.24 172.33 2cr3 s ILE 34 N -2.92 0.01 -0.28 -1.02 1.01 -1.26 -2.42 121.20 114.32 2cr3 s ILE 34 Ca 0.28 -0.03 0.01 0.00 0.00 0.00 0.00 60.65 60.91 2cr3 s ILE 34 Cb -0.01 -0.02 0.08 0.00 0.01 0.00 0.00 42.46 42.52 2cr3 s ILE 34 CO 0.19 -0.02 0.01 0.21 0.00 0.00 0.00 174.94 175.33 2cr3 s ASN 35 N -0.05 4.15 0.18 3.58 2.47 0.32 -4.92 114.94 120.67 2cr3 s ASN 35 Ca -0.01 -1.55 -0.30 0.00 0.42 0.00 0.00 52.86 51.43 2cr3 s ASN 35 Cb -0.00 -1.23 -0.08 0.00 -1.45 0.00 0.00 41.25 38.49 2cr3 s ASN 35 CO -0.00 -0.32 0.98 0.26 -3.72 0.00 0.00 177.10 174.31 2cr3 s TRP 36 N 1.31 3.84 0.14 0.43 0.52 -1.26 -0.09 118.94 123.82 2cr3 s TRP 36 Ca 0.02 1.81 0.02 0.00 0.02 0.00 0.00 56.10 57.98 2cr3 s TRP 36 Cb -0.19 -3.07 -0.04 0.00 -1.15 0.00 0.00 33.47 29.02 2cr3 s TRP 36 CO -0.11 0.15 -0.03 -0.51 0.02 0.00 0.00 176.95 176.46 2cr3 s LEU 37 N -0.64 2.32 -0.22 2.99 1.43 0.85 -0.99 118.68 124.41 2cr3 s LEU 37 Ca 0.45 -1.09 -0.04 0.00 -1.03 0.00 0.00 54.13 52.42 2cr3 s LEU 37 Cb -0.26 -0.07 0.12 0.00 0.03 0.00 0.00 46.19 46.01 2cr3 s LEU 37 CO 0.32 -0.51 0.39 -0.60 0.23 0.00 0.00 176.35 176.18 2cr3 s ARG 38 N -3.87 0.33 -1.72 1.70 3.52 0.18 -0.77 118.95 118.32 2cr3 s ARG 38 Ca 0.18 0.71 0.00 0.00 -0.13 0.00 0.00 55.73 56.48 2cr3 s ARG 38 Cb 0.05 -0.20 0.00 0.00 -1.56 0.00 0.00 34.95 33.25 2cr3 s ARG 38 CO -0.00 -0.50 0.00 -3.47 -0.81 0.00 0.00 175.30 170.51 2cr3 n ASP 39 N 5.37 -5.26 -0.51 -2.12 2.03 -0.81 -2.65 116.55 112.61 2cr3 n ASP 39 Ca -0.05 0.18 0.00 0.00 0.52 0.00 0.00 54.79 55.44 2cr3 n ASP 39 Cb 0.50 -4.35 0.00 0.00 -0.72 0.00 0.00 41.12 36.55 2cr3 n ASP 39 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2cr3 n GLY 40 N -0.90 0.80 3.55 0.27 0.00 -1.26 -5.06 105.19 102.59 2cr3 n GLY 40 Ca -0.20 -0.47 -0.17 0.00 0.00 0.00 0.00 46.02 45.18 2cr3 n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr3 s VAL 41 N -2.68 0.00 0.13 1.61 0.11 -1.08 -5.13 120.40 113.35 2cr3 s VAL 41 Ca 0.00 0.00 -0.34 0.00 -2.93 0.00 0.00 61.98 58.71 2cr3 s VAL 41 Cb 0.00 -1.00 -0.13 0.00 -1.53 0.00 0.00 36.38 33.72 2cr3 s VAL 41 CO 0.00 0.00 1.64 1.67 -3.33 0.00 0.00 175.10 175.08 2cr3 n GLN 42 N 1.29 2.23 -2.79 1.54 -0.06 -1.26 0.50 117.38 118.83 2cr3 n GLN 42 Ca -0.17 0.81 -0.36 0.00 -2.00 0.00 0.00 57.00 55.28 2cr3 n GLN 42 Cb 0.57 -2.60 -0.07 0.00 -4.06 0.00 0.00 30.24 24.08 2cr3 n GLN 42 CO 0.00 0.00 0.00 -1.17 -0.20 0.00 0.00 177.06 175.69 2cr3 s LEU 43 N 1.46 4.20 0.12 1.69 2.96 -0.17 -4.76 118.68 124.19 2cr3 s LEU 43 Ca 0.81 1.79 0.07 0.00 -0.22 0.00 0.00 54.13 56.58 2cr3 s LEU 43 Cb -0.66 -4.20 -0.04 0.00 0.50 0.00 0.00 46.19 41.80 2cr3 s LEU 43 CO 0.39 -0.17 -0.17 0.00 -1.32 0.00 0.00 176.35 175.08 2cr3 s ALA 44 N -1.81 1.68 0.24 5.97 0.00 -1.26 -4.90 121.76 121.68 2cr3 s ALA 44 Ca 0.54 -1.29 0.02 0.00 0.00 0.00 0.00 51.96 51.23 2cr3 s ALA 44 Cb -0.15 -0.16 -0.03 0.00 0.00 0.00 0.00 23.12 22.78 2cr3 s ALA 44 CO 0.20 0.22 0.40 -1.21 0.00 0.00 0.00 175.76 175.38 2cr3 s GLU 45 N -2.36 3.47 0.37 0.00 2.02 -1.26 -4.87 118.70 116.08 2cr3 s GLU 45 Ca 0.08 -0.52 -0.08 0.00 0.02 0.00 0.00 54.97 54.47 2cr3 s GLU 45 Cb -0.07 -2.83 0.03 0.00 0.10 0.00 0.00 34.13 31.36 2cr3 s GLU 45 CO 0.04 0.37 0.63 0.45 0.02 0.00 0.00 175.26 176.77 2cr3 s SER 46 N -3.67 0.52 0.44 -0.19 0.15 0.07 -4.91 113.70 106.11 2cr3 s SER 46 Ca 0.37 -1.34 0.34 0.00 0.70 0.00 0.00 55.95 56.01 2cr3 s SER 46 Cb -0.10 0.76 1.46 0.00 -1.71 0.00 0.00 66.02 66.43 2cr3 s SER 46 CO 0.31 -1.50 1.49 0.59 1.20 0.00 0.00 173.24 175.33 2cr3 n ASN 47 N -1.46 0.17 -0.12 5.45 4.13 -1.26 -1.74 115.26 120.44 2cr3 n ASN 47 Ca -0.03 1.27 -0.21 0.00 1.68 0.00 0.00 54.58 57.28 2cr3 n ASN 47 Cb 0.61 -0.62 -0.07 0.00 -1.54 0.00 0.00 39.78 38.15 2cr3 n ASN 47 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 2cr3 n ARG 48 N -4.50 0.56 -2.05 3.52 1.74 -1.26 -4.87 116.66 109.80 2cr3 n ARG 48 Ca 0.39 0.24 -0.41 0.00 -0.77 0.00 0.00 57.85 57.30 2cr3 n ARG 48 Cb 1.57 -1.45 -0.02 0.00 -1.02 0.00 0.00 32.46 31.54 2cr3 n ARG 48 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2cr3 s THR 49 N -2.66 2.63 -0.14 0.55 2.01 -0.71 -1.98 115.64 115.33 2cr3 s THR 49 Ca -0.34 0.60 -0.04 0.00 0.31 0.00 0.00 61.69 62.22 2cr3 s THR 49 Cb 0.10 -3.38 0.07 0.00 0.01 0.00 0.00 72.50 69.30 2cr3 s THR 49 CO 0.46 0.13 0.17 -0.60 -0.69 0.00 0.00 174.62 174.09 2cr3 s ARG 50 N -1.44 0.10 -0.45 4.92 6.06 0.60 -0.75 118.95 127.98 2cr3 s ARG 50 Ca 0.52 0.30 -0.10 0.00 -2.50 0.00 0.00 55.73 53.95 2cr3 s ARG 50 Cb -0.41 -0.92 0.10 0.00 0.06 0.00 0.00 34.95 33.77 2cr3 s ARG 50 CO 0.51 -0.51 0.33 0.42 -2.50 0.00 0.00 175.30 173.56 2cr3 s ILE 51 N 2.28 4.42 -1.65 4.11 1.01 -1.26 0.43 121.20 130.54 2cr3 s ILE 51 Ca 0.04 -1.52 0.04 0.00 0.00 0.00 0.00 60.65 59.21 2cr3 s ILE 51 Cb -0.14 -3.78 0.13 0.00 0.01 0.00 0.00 42.46 38.67 2cr3 s ILE 51 CO -0.09 -0.65 0.98 0.35 0.00 0.00 0.00 174.94 175.54 2cr3 n THR 52 N 4.97 0.28 0.00 2.92 -2.24 0.17 -4.90 114.28 115.48 2cr3 n THR 52 Ca -0.10 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.48 2cr3 n THR 52 Cb 0.42 -0.08 0.00 0.00 -2.10 0.00 0.00 70.33 68.57 2cr3 n THR 52 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2cr3 n GLY 53 N 0.53 2.62 0.14 3.38 0.00 -1.26 -4.54 105.19 106.06 2cr3 n GLY 53 Ca 0.05 -0.70 0.02 0.00 0.00 0.00 0.00 46.02 45.39 2cr3 n GLY 53 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2cr3 n GLU 54 N 0.00 1.11 -3.96 1.61 0.28 -1.26 -4.75 120.64 113.66 2cr3 n GLU 54 Ca 0.00 -0.58 -0.20 0.00 -0.16 0.00 0.00 57.16 56.22 2cr3 n GLU 54 Cb 0.00 -0.99 -0.17 0.00 1.43 0.00 0.00 31.44 31.71 2cr3 n GLU 54 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 2cr3 s GLU 55 N -0.63 0.57 -0.00 3.44 2.02 -1.26 0.10 118.70 122.95 2cr3 s GLU 55 Ca 0.04 0.03 0.00 0.00 0.02 0.00 0.00 54.97 55.06 2cr3 s GLU 55 Cb 0.04 -0.76 -0.04 0.00 0.10 0.00 0.00 34.13 33.47 2cr3 s GLU 55 CO 0.08 -0.17 0.07 0.08 0.02 0.00 0.00 175.26 175.34 2cr3 s VAL 56 N 1.29 4.61 -0.10 2.63 1.01 -1.18 -0.66 120.40 128.01 2cr3 s VAL 56 Ca -0.06 -0.46 -0.04 0.00 0.00 0.00 0.00 61.98 61.43 2cr3 s VAL 56 Cb -0.13 -3.10 0.05 0.00 0.00 0.00 0.00 36.38 33.20 2cr3 s VAL 56 CO -0.02 0.35 0.18 -0.70 0.00 0.00 0.00 175.10 174.91 2cr3 s GLU 57 N -1.72 0.07 -0.24 2.72 2.12 0.17 -0.48 118.70 121.33 2cr3 s GLU 57 Ca 0.22 0.55 0.02 0.00 0.36 0.00 0.00 54.97 56.13 2cr3 s GLU 57 Cb -0.12 -0.34 0.05 0.00 0.26 0.00 0.00 34.13 33.99 2cr3 s GLU 57 CO 0.13 -0.34 -0.11 0.08 -0.54 0.00 0.00 175.26 174.49 2cr3 s VAL 58 N 2.32 2.00 0.37 3.70 1.01 -0.18 0.22 120.40 129.84 2cr3 s VAL 58 Ca 0.03 -1.45 -0.26 0.00 0.00 0.00 0.00 61.98 60.31 2cr3 s VAL 58 Cb -0.12 -2.11 -0.09 0.00 0.00 0.00 0.00 36.38 34.06 2cr3 s VAL 58 CO -0.07 0.03 1.07 -1.10 0.00 0.00 0.00 175.10 175.03 2cr3 s GLN 59 N 1.19 4.29 -1.46 2.72 -0.21 -0.84 -1.33 119.66 124.02 2cr3 s GLN 59 Ca -0.06 1.61 -0.09 0.00 0.02 0.00 0.00 55.36 56.84 2cr3 s GLN 59 Cb -0.19 -2.73 0.06 0.00 1.00 0.00 0.00 33.01 31.14 2cr3 s GLN 59 CO -0.06 -0.05 0.84 -3.47 -2.12 0.00 0.00 175.29 170.42 2cr3 n ASP 60 N 0.30 -3.19 -4.04 5.90 2.03 -0.45 -4.75 116.55 112.35 2cr3 n ASP 60 Ca 0.03 -0.82 -0.37 0.00 0.52 0.00 0.00 54.79 54.15 2cr3 n ASP 60 Cb 0.48 -3.81 0.05 0.00 -0.72 0.00 0.00 41.12 37.11 2cr3 n ASP 60 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 2cr3 n SER 61 N -2.91 -4.48 -3.96 1.67 3.41 -0.25 -4.00 113.62 103.11 2cr3 n SER 61 Ca -0.10 0.11 -0.08 0.00 -0.26 0.00 0.00 58.87 58.54 2cr3 n SER 61 Cb 0.59 -0.70 -0.08 0.00 -0.26 0.00 0.00 64.21 63.75 2cr3 n SER 61 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 2cr3 s VAL 62 N -2.04 0.16 -2.00 -3.33 -7.23 -1.26 -1.26 120.40 103.43 2cr3 s VAL 62 Ca 0.40 -1.44 0.10 0.00 -1.81 0.00 0.00 61.98 59.24 2cr3 s VAL 62 Cb -0.07 -1.48 0.30 0.00 0.56 0.00 0.00 36.38 35.68 2cr3 s VAL 62 CO 0.75 -0.71 1.06 -0.81 -0.31 0.00 0.00 175.10 175.07 2cr3 n PRO 63 N -0.02 0.49 -0.01 4.82 -0.04 -1.22 -1.96 135.00 137.06 2cr3 n PRO 63 Ca -0.13 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.40 2cr3 n PRO 63 Cb 0.62 -1.33 -0.12 0.00 -0.04 0.00 0.00 33.50 32.63 2cr3 n PRO 63 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2cr3 n ALA 64 N -0.83 2.79 0.11 0.55 0.00 -1.26 -4.40 120.51 117.47 2cr3 n ALA 64 Ca 0.08 -0.38 0.11 0.00 0.00 0.00 0.00 53.44 53.25 2cr3 n ALA 64 Cb 0.04 -0.54 0.01 0.00 0.00 0.00 0.00 19.45 18.95 2cr3 n ALA 64 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 2cr3 h ASP 65 N 0.00 0.00 -2.06 0.00 3.32 -1.80 -3.47 116.42 112.41 2cr3 h ASP 65 Ca 0.00 0.00 -0.29 0.00 0.02 0.00 0.00 57.03 56.76 2cr3 h ASP 65 Cb 0.66 0.00 0.16 0.00 0.22 0.00 0.00 39.33 40.37 2cr3 h ASP 65 CO 0.00 0.02 -0.51 -1.20 -1.72 0.00 0.00 179.24 175.83 2cr3 n SER 66 N -2.72 -2.94 0.00 6.45 7.64 -1.21 -4.95 113.62 115.90 2cr3 n SER 66 Ca -0.00 -0.35 0.00 0.00 1.01 0.00 0.00 58.87 59.53 2cr3 n SER 66 Cb 0.56 -0.81 0.00 0.00 -1.01 0.00 0.00 64.21 62.95 2cr3 n SER 66 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 67 N 2.35 0.59 3.03 0.23 0.00 -1.20 -5.01 105.19 105.17 2cr3 n GLY 67 Ca 0.05 -1.60 -0.32 0.00 0.00 0.00 0.00 46.02 44.14 2cr3 n GLY 67 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2cr3 s LEU 68 N 0.00 4.79 0.23 0.99 2.96 -1.26 -1.35 118.68 125.04 2cr3 s LEU 68 Ca 0.00 -2.52 -0.30 0.00 -0.22 0.00 0.00 54.13 51.09 2cr3 s LEU 68 Cb 0.00 -1.70 -0.09 0.00 0.50 0.00 0.00 46.19 44.90 2cr3 s LEU 68 CO 0.00 -0.36 1.05 -0.31 -1.32 0.00 0.00 176.35 175.41 2cr3 s TYR 69 N 0.41 3.70 -0.09 5.38 1.51 -0.60 -1.92 117.35 125.74 2cr3 s TYR 69 Ca 0.13 1.74 -0.02 0.00 -1.01 0.00 0.00 57.07 57.91 2cr3 s TYR 69 Cb -0.22 -3.19 0.04 0.00 -0.11 0.00 0.00 41.96 38.48 2cr3 s TYR 69 CO -0.04 -0.26 0.03 0.00 -1.11 0.00 0.00 175.55 174.17 2cr3 s ALA 70 N -0.87 0.63 -0.22 3.71 0.00 0.05 0.71 121.76 125.77 2cr3 s ALA 70 Ca 0.45 -0.18 -0.12 0.00 0.00 0.00 0.00 51.96 52.12 2cr3 s ALA 70 Cb -0.29 -0.82 -0.05 0.00 0.00 0.00 0.00 23.12 21.96 2cr3 s ALA 70 CO 0.37 -0.65 0.21 0.00 0.00 0.00 0.00 175.76 175.69 2cr3 s VAL 72 N 0.96 3.02 -0.18 0.00 1.01 0.87 -1.17 120.40 124.91 2cr3 s VAL 72 Ca 0.10 -0.80 -0.07 0.00 0.00 0.00 0.00 61.98 61.21 2cr3 s VAL 72 Cb -0.13 -2.45 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 2cr3 s VAL 72 CO 0.04 0.31 0.05 0.42 0.00 0.00 0.00 175.10 175.92 2cr3 s THR 73 N 1.39 4.67 -0.22 3.92 -4.23 -1.04 0.12 115.64 120.24 2cr3 s THR 73 Ca 0.03 -0.08 -0.20 0.00 -1.18 0.00 0.00 61.69 60.26 2cr3 s THR 73 Cb -0.15 -3.10 -0.02 0.00 1.34 0.00 0.00 72.50 70.56 2cr3 s THR 73 CO -0.05 0.46 0.61 -0.44 -0.54 0.00 0.00 174.62 174.66 2cr3 s SER 74 N 0.42 6.61 0.05 3.99 0.01 -1.01 -1.86 113.70 121.91 2cr3 s SER 74 Ca 0.02 0.74 0.02 0.00 1.31 0.00 0.00 55.95 58.04 2cr3 s SER 74 Cb -0.13 -2.33 -0.03 0.00 0.21 0.00 0.00 66.02 63.74 2cr3 s SER 74 CO 0.01 -0.30 -0.07 -0.94 0.41 0.00 0.00 173.24 172.35 2cr3 s SER 75 N 1.32 0.83 0.00 2.44 1.04 -1.26 0.04 113.70 118.11 2cr3 s SER 75 Ca 0.27 -0.67 0.15 0.00 0.48 0.00 0.00 55.95 56.18 2cr3 s SER 75 Cb -0.16 0.07 0.90 0.00 0.10 0.00 0.00 66.02 66.93 2cr3 s SER 75 CO 0.09 -0.30 1.35 -0.81 0.98 0.00 0.00 173.24 174.56 2cr3 n PRO 76 N 1.06 0.44 0.00 4.02 -0.04 -1.26 -1.83 135.00 137.39 2cr3 n PRO 76 Ca -0.20 0.02 0.03 0.00 -0.04 0.00 0.00 63.50 63.31 2cr3 n PRO 76 Cb 0.56 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.51 2cr3 n PRO 76 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 n SER 77 N -1.04 0.76 0.00 3.54 2.88 -1.26 -5.07 113.62 113.43 2cr3 n SER 77 Ca 0.11 -0.88 0.00 0.00 -1.33 0.00 0.00 58.87 56.77 2cr3 n SER 77 Cb 0.06 0.66 0.00 0.00 -0.75 0.00 0.00 64.21 64.18 2cr3 n SER 77 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr3 n GLY 78 N 0.90 4.06 3.72 0.46 0.00 -0.76 -5.09 105.19 108.48 2cr3 n GLY 78 Ca 0.02 -0.83 -0.42 0.00 0.00 0.00 0.00 46.02 44.80 2cr3 n GLY 78 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cr3 s SER 79 N 0.00 6.88 0.49 1.61 1.04 -1.26 -4.26 113.70 118.20 2cr3 s SER 79 Ca 0.00 2.29 0.09 0.00 0.48 0.00 0.00 55.95 58.80 2cr3 s SER 79 Cb 0.00 -2.59 0.04 0.00 0.10 0.00 0.00 66.02 63.57 2cr3 s SER 79 CO 0.00 -0.60 0.63 -0.62 0.98 0.00 0.00 173.24 173.63 2cr3 s ASP 80 N 0.97 5.30 -0.16 7.02 2.15 -0.78 -4.93 116.67 126.24 2cr3 s ASP 80 Ca 0.62 -0.69 -0.12 0.00 0.43 0.00 0.00 52.55 52.80 2cr3 s ASP 80 Cb -0.36 -0.18 0.05 0.00 -0.30 0.00 0.00 42.92 42.13 2cr3 s ASP 80 CO 0.31 -1.02 0.40 -0.89 -0.17 0.00 0.00 175.17 173.81 2cr3 s THR 81 N -2.52 -0.01 -0.13 1.71 2.01 -1.26 -2.51 115.64 112.93 2cr3 s THR 81 Ca 0.56 0.04 -0.01 0.00 0.31 0.00 0.00 61.69 62.60 2cr3 s THR 81 Cb -0.07 -0.58 0.03 0.00 0.01 0.00 0.00 72.50 71.89 2cr3 s THR 81 CO 0.34 0.02 -0.05 -0.89 -0.69 0.00 0.00 174.62 173.35 2cr3 s THR 82 N 0.76 0.96 0.42 -0.82 2.01 -0.32 -4.86 115.64 113.78 2cr3 s THR 82 Ca -0.04 -0.36 -0.04 0.00 0.31 0.00 0.00 61.69 61.55 2cr3 s THR 82 Cb -0.05 -1.06 -0.04 0.00 0.01 0.00 0.00 72.50 71.35 2cr3 s THR 82 CO -0.06 0.25 0.70 -0.31 -0.69 0.00 0.00 174.62 174.52 2cr3 s TYR 83 N 1.72 3.53 -0.26 4.92 1.51 -1.22 -0.87 117.35 126.69 2cr3 s TYR 83 Ca 0.03 0.68 -0.02 0.00 -1.01 0.00 0.00 57.07 56.76 2cr3 s TYR 83 Cb -0.14 -2.18 0.14 0.00 -0.11 0.00 0.00 41.96 39.67 2cr3 s TYR 83 CO -0.08 -0.12 0.37 -0.06 -1.11 0.00 0.00 175.55 174.56 2cr3 s PHE 84 N -2.54 -0.81 -0.54 2.71 0.40 0.22 -2.20 117.98 115.22 2cr3 s PHE 84 Ca 0.45 0.60 -0.28 0.00 -0.60 0.00 0.00 56.93 57.10 2cr3 s PHE 84 Cb -0.10 -0.08 0.03 0.00 0.51 0.00 0.00 43.02 43.38 2cr3 s PHE 84 CO 0.40 -0.79 1.16 0.45 0.70 0.00 0.00 175.22 177.14 2cr3 s SER 85 N 2.52 6.50 0.08 1.36 0.15 0.11 -1.56 113.70 122.86 2cr3 s SER 85 Ca 0.11 0.20 0.02 0.00 0.70 0.00 0.00 55.95 56.99 2cr3 s SER 85 Cb -0.15 -2.54 -0.04 0.00 -1.71 0.00 0.00 66.02 61.58 2cr3 s SER 85 CO -0.20 -1.39 0.13 -0.69 1.20 0.00 0.00 173.24 172.29 2cr3 s VAL 86 N 4.73 4.87 -0.26 4.45 1.01 -0.46 0.16 120.40 134.90 2cr3 s VAL 86 Ca 0.44 -0.64 -0.01 0.00 0.00 0.00 0.00 61.98 61.77 2cr3 s VAL 86 Cb -0.08 -3.37 0.14 0.00 0.00 0.00 0.00 36.38 33.08 2cr3 s VAL 86 CO 0.27 0.12 0.36 0.21 0.00 0.00 0.00 175.10 176.06 2cr3 s ASN 87 N -2.48 0.64 -0.31 3.32 2.47 -1.25 -3.22 114.94 114.12 2cr3 s ASN 87 Ca 0.32 -0.16 -0.11 0.00 0.42 0.00 0.00 52.86 53.32 2cr3 s ASN 87 Cb -0.12 0.94 -0.03 0.00 -1.45 0.00 0.00 41.25 40.59 2cr3 s ASN 87 CO 0.24 -0.33 0.20 -0.69 -3.72 0.00 0.00 177.10 172.80 2cr3 s VAL 88 N 2.49 5.16 -0.27 -5.21 1.01 -1.26 -0.22 120.40 122.10 2cr3 s VAL 88 Ca 0.11 -0.10 -0.23 0.00 0.00 0.00 0.00 61.98 61.75 2cr3 s VAL 88 Cb -0.14 -3.57 0.08 0.00 0.00 0.00 0.00 36.38 32.75 2cr3 s VAL 88 CO -0.23 0.11 0.76 -0.55 0.00 0.00 0.00 175.10 175.20 2cr3 s SER 89 N 1.72 -0.74 0.50 3.32 0.15 0.12 -3.45 113.70 115.32 2cr3 s SER 89 Ca 0.06 1.37 0.20 0.00 0.70 0.00 0.00 55.95 58.28 2cr3 s SER 89 Cb -0.17 1.38 1.08 0.00 -1.71 0.00 0.00 66.02 66.60 2cr3 s SER 89 CO 0.10 -0.23 1.56 -2.24 1.20 0.00 0.00 173.24 173.62 2cr3 h ASP 90 N 5.24 0.00 -3.65 5.45 2.03 -1.91 -3.34 116.42 120.24 2cr3 h ASP 90 Ca -0.29 0.00 -0.57 0.00 -0.73 0.00 0.00 57.03 55.44 2cr3 h ASP 90 Cb 1.17 0.00 -0.08 0.00 -0.83 0.00 0.00 39.33 39.60 2cr3 h ASP 90 CO 0.08 0.00 0.83 0.00 -1.03 0.00 0.00 179.24 179.12 2cr3 s ALA 91 N -3.71 3.22 0.01 4.15 0.00 -1.26 -4.99 121.76 119.17 2cr3 s ALA 91 Ca -0.02 -0.50 0.03 0.00 0.00 0.00 0.00 51.96 51.47 2cr3 s ALA 91 Cb 0.06 -3.81 -0.01 0.00 0.00 0.00 0.00 23.12 19.36 2cr3 s ALA 91 CO 0.18 -2.11 -0.09 -0.51 0.00 0.00 0.00 175.76 173.23 2cr3 s LEU 92 N 4.19 2.08 -0.16 0.00 1.43 -1.26 -4.95 118.68 120.01 2cr3 s LEU 92 Ca 0.45 -0.25 -0.29 0.00 -1.03 0.00 0.00 54.13 53.01 2cr3 s LEU 92 Cb -0.08 -0.40 -0.03 0.00 0.03 0.00 0.00 46.19 45.70 2cr3 s LEU 92 CO 0.28 0.04 1.57 -2.16 0.23 0.00 0.00 176.35 176.32 2cr3 s PRO 93 N -0.54 3.98 -0.84 1.29 0.04 -1.26 -4.95 135.00 132.71 2cr3 s PRO 93 Ca 0.01 1.82 -0.22 0.00 0.04 0.00 0.00 61.00 62.64 2cr3 s PRO 93 Cb -0.05 -3.98 0.08 0.00 0.04 0.00 0.00 34.50 30.59 2cr3 s PRO 93 CO 0.00 -1.07 1.19 -1.12 0.04 0.00 0.00 177.00 176.04 2cr3 s SER 94 N 3.61 6.38 0.00 6.66 0.01 -1.26 -4.96 113.70 124.14 2cr3 s SER 94 Ca 0.69 -1.31 0.00 0.00 1.31 0.00 0.00 55.95 56.64 2cr3 s SER 94 Cb -0.27 -2.48 0.00 0.00 0.21 0.00 0.00 66.02 63.49 2cr3 s SER 94 CO 0.27 -1.42 0.00 0.61 0.41 0.00 0.00 173.24 173.11 2cr3 n GLY 95 N 5.78 -0.67 3.77 3.44 0.00 -1.26 -4.67 105.19 111.58 2cr3 n GLY 95 Ca 0.15 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 2cr3 n GLY 95 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cr3 s PRO 96 N 0.00 3.59 -0.08 1.61 0.04 -1.26 -5.04 135.00 133.86 2cr3 s PRO 96 Ca 0.00 1.71 -0.05 0.00 0.04 0.00 0.00 61.00 62.71 2cr3 s PRO 96 Cb 0.00 -2.24 -0.04 0.00 0.04 0.00 0.00 34.50 32.26 2cr3 s PRO 96 CO 0.00 -0.68 0.12 0.45 0.04 0.00 0.00 177.00 176.93 2cr3 s SER 97 N -1.52 6.09 -0.08 6.66 0.15 -1.26 -5.10 113.70 118.63 2cr3 s SER 97 Ca 0.67 0.35 0.02 0.00 0.70 0.00 0.00 55.95 57.69 2cr3 s SER 97 Cb -0.27 -1.90 0.01 0.00 -1.71 0.00 0.00 66.02 62.16 2cr3 s SER 97 CO 0.32 0.36 -0.13 -0.55 1.20 0.00 0.00 173.24 174.43 2cr3 s SER 98 N -1.25 2.06 0.00 5.45 0.15 -1.26 -5.29 113.70 113.56 2cr3 s SER 98 Ca 0.18 -0.35 0.00 0.00 0.70 0.00 0.00 55.95 56.48 2cr3 s SER 98 Cb -0.12 -0.93 0.00 0.00 -1.71 0.00 0.00 66.02 63.26 2cr3 s SER 98 CO 0.07 0.02 0.00 0.61 1.20 0.00 0.00 173.24 175.15