#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 2.31 1.36 1.61 1.04 -1.26 -5.15 113.70 113.61 2cr3 s SER 2 Ca 0.00 -0.98 -0.20 0.00 0.48 0.00 0.00 55.95 55.25 2cr3 s SER 2 Cb 0.00 -0.10 0.34 0.00 0.10 0.00 0.00 66.02 66.37 2cr3 s SER 2 CO 0.00 -0.19 0.87 -1.54 0.98 0.00 0.00 173.24 173.36 2cr3 n SER 3 N -0.15 -3.31 0.00 7.02 3.41 -1.26 -5.02 113.62 114.31 2cr3 n SER 3 Ca -0.10 -0.61 0.00 0.00 -0.26 0.00 0.00 58.87 57.90 2cr3 n SER 3 Cb 0.60 -1.08 0.00 0.00 -0.26 0.00 0.00 64.21 63.47 2cr3 n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2cr3 n GLY 4 N 1.64 0.00 3.82 5.00 0.00 -1.26 -5.09 105.19 109.29 2cr3 n GLY 4 Ca 0.09 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.83 2cr3 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cr3 s SER 5 N -4.50 5.69 0.40 1.61 1.04 -1.26 -5.13 113.70 111.55 2cr3 s SER 5 Ca 0.00 -0.01 0.04 0.00 0.48 0.00 0.00 55.95 56.46 2cr3 s SER 5 Cb 0.00 -1.56 -0.05 0.00 0.10 0.00 0.00 66.02 64.51 2cr3 s SER 5 CO 0.00 0.12 0.05 -0.94 0.98 0.00 0.00 173.24 173.44 2cr3 s SER 6 N -2.79 3.21 0.00 7.02 1.04 -1.26 -5.00 113.70 115.92 2cr3 s SER 6 Ca 0.31 -1.49 0.00 0.00 0.48 0.00 0.00 55.95 55.25 2cr3 s SER 6 Cb -0.11 0.07 0.00 0.00 0.10 0.00 0.00 66.02 66.08 2cr3 s SER 6 CO 0.24 -0.68 0.00 0.61 0.98 0.00 0.00 173.24 174.39 2cr3 n GLY 7 N -0.92 0.83 3.60 7.32 0.00 -1.26 -5.15 105.19 109.61 2cr3 n GLY 7 Ca -0.07 -0.75 -0.09 0.00 0.00 0.00 0.00 46.02 45.11 2cr3 n GLY 7 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2cr3 s VAL 8 N -2.02 0.00 -0.27 1.61 1.01 -1.26 -5.15 120.40 114.32 2cr3 s VAL 8 Ca 0.00 -1.39 -0.08 0.00 0.00 0.00 0.00 61.98 60.51 2cr3 s VAL 8 Cb 0.00 -2.22 -0.02 0.00 0.00 0.00 0.00 36.38 34.14 2cr3 s VAL 8 CO 0.00 0.00 0.10 -1.83 0.00 0.00 0.00 175.10 173.37 2cr3 s GLU 9 N -3.95 3.52 -0.44 2.72 -1.05 -1.26 -5.05 118.70 113.19 2cr3 s GLU 9 Ca 0.22 -0.58 0.04 0.00 -0.15 0.00 0.00 54.97 54.50 2cr3 s GLU 9 Cb -0.01 -3.42 0.12 0.00 -0.44 0.00 0.00 34.13 30.37 2cr3 s GLU 9 CO 0.09 -0.28 0.17 0.08 0.95 0.00 0.00 175.26 176.27 2cr3 s VAL 10 N 1.61 2.43 0.01 1.83 1.01 -1.26 -3.65 120.40 122.39 2cr3 s VAL 10 Ca 0.05 -2.88 -0.30 0.00 0.00 0.00 0.00 61.98 58.86 2cr3 s VAL 10 Cb -0.16 -2.74 -0.08 0.00 0.00 0.00 0.00 36.38 33.40 2cr3 s VAL 10 CO 0.05 -0.71 1.97 -0.70 0.00 0.00 0.00 175.10 175.70 2cr3 s GLU 11 N 0.25 4.07 0.26 2.72 2.12 -1.03 -4.62 118.70 122.47 2cr3 s GLU 11 Ca 0.14 2.55 -0.13 0.00 0.36 0.00 0.00 54.97 57.88 2cr3 s GLU 11 Cb -0.23 -4.17 -0.08 0.00 0.26 0.00 0.00 34.13 29.91 2cr3 s GLU 11 CO -0.04 -1.03 0.64 0.45 -0.54 0.00 0.00 175.26 174.75 2cr3 s SER 12 N 4.65 6.76 0.19 -1.70 0.15 -1.26 0.13 113.70 122.62 2cr3 s SER 12 Ca 0.88 1.14 -0.03 0.00 0.70 0.00 0.00 55.95 58.65 2cr3 s SER 12 Cb -0.41 -2.31 -0.03 0.00 -1.71 0.00 0.00 66.02 61.55 2cr3 s SER 12 CO 0.40 -0.09 0.17 -0.36 1.20 0.00 0.00 173.24 174.56 2cr3 s PHE 13 N -1.81 0.98 -0.25 3.44 0.40 0.47 -4.85 117.98 116.35 2cr3 s PHE 13 Ca 0.48 -1.25 -0.14 0.00 -0.60 0.00 0.00 56.93 55.43 2cr3 s PHE 13 Cb -0.12 -0.43 0.08 0.00 0.51 0.00 0.00 43.02 43.06 2cr3 s PHE 13 CO 0.19 -0.67 0.62 -1.17 0.70 0.00 0.00 175.22 174.89 2cr3 s LEU 14 N -3.12 -0.74 0.00 -0.37 1.98 -1.26 -3.59 118.68 111.58 2cr3 s LEU 14 Ca 0.34 1.36 -0.03 0.00 -2.89 0.00 0.00 54.13 52.92 2cr3 s LEU 14 Cb 0.06 2.13 0.01 0.00 0.66 0.00 0.00 46.19 49.05 2cr3 s LEU 14 CO 0.10 -0.23 0.29 1.33 -1.89 0.00 0.00 176.35 175.95 2cr3 n VAL 15 N 4.32 0.00 -4.35 1.68 0.24 0.58 -4.95 118.33 115.84 2cr3 n VAL 15 Ca -0.21 -0.84 -0.18 0.00 -2.04 0.00 0.00 64.34 61.08 2cr3 n VAL 15 Cb 0.58 0.56 -0.10 0.00 -1.47 0.00 0.00 33.84 33.41 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 -4.28 1.65 -0.73 6.34 -3.43 -1.25 0.14 115.29 113.74 2cr3 s HIS 16 Ca 0.14 -1.13 -0.26 0.00 -0.80 0.00 0.00 55.06 53.01 2cr3 s HIS 16 Cb -0.01 -1.00 -0.03 0.00 -1.43 0.00 0.00 32.58 30.11 2cr3 s HIS 16 CO 0.10 -0.25 1.90 -1.25 -2.00 0.00 0.00 174.74 173.24 2cr3 s PRO 17 N -3.99 2.59 0.00 -0.38 0.04 -1.26 -2.30 135.00 129.71 2cr3 s PRO 17 Ca 0.37 0.25 0.00 0.00 0.04 0.00 0.00 61.00 61.67 2cr3 s PRO 17 Cb 0.08 -4.66 0.00 0.00 0.04 0.00 0.00 34.50 29.96 2cr3 s PRO 17 CO 0.14 -3.00 0.00 0.41 0.04 0.00 0.00 177.00 174.59 2cr3 n GLY 18 N 6.16 0.84 1.50 0.56 0.00 -0.16 -4.92 105.19 109.17 2cr3 n GLY 18 Ca 0.28 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.20 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 0.20 -4.20 1.61 9.92 -0.97 -3.97 116.55 119.14 2cr3 n ASP 19 Ca 0.00 -1.27 -0.37 0.00 -0.53 0.00 0.00 54.79 52.62 2cr3 n ASP 19 Cb 0.00 -0.35 -0.12 0.00 -0.64 0.00 0.00 41.12 40.01 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 4.60 -0.51 0.64 2.96 -1.26 -0.82 118.68 124.30 2cr3 s LEU 20 Ca 0.28 -1.50 -0.29 0.00 -0.22 0.00 0.00 54.13 52.40 2cr3 s LEU 20 Cb -0.01 -1.83 0.03 0.00 0.50 0.00 0.00 46.19 44.88 2cr3 s LEU 20 CO 0.19 -0.40 1.22 -0.22 -1.32 0.00 0.00 176.35 175.82 2cr3 s LEU 21 N 1.28 3.55 -0.15 -0.68 2.96 -0.31 -4.87 118.68 120.46 2cr3 s LEU 21 Ca 0.01 0.40 -0.00 0.00 -0.22 0.00 0.00 54.13 54.31 2cr3 s LEU 21 Cb -0.21 -3.40 -0.01 0.00 0.50 0.00 0.00 46.19 43.07 2cr3 s LEU 21 CO -0.01 -1.39 -0.13 -1.10 -1.32 0.00 0.00 176.35 172.41 2cr3 s GLN 22 N 4.76 3.30 0.25 1.98 -0.21 -1.26 -0.51 119.66 127.98 2cr3 s GLN 22 Ca 0.49 -0.71 0.10 0.00 0.02 0.00 0.00 55.36 55.25 2cr3 s GLN 22 Cb -0.08 -2.67 -0.05 0.00 1.00 0.00 0.00 33.01 31.20 2cr3 s GLN 22 CO 0.30 0.06 -0.16 -0.51 -2.12 0.00 0.00 175.29 172.86 2cr3 s LEU 23 N 0.73 2.57 -0.02 2.90 1.43 0.46 -4.97 118.68 121.79 2cr3 s LEU 23 Ca -0.06 -1.05 0.01 0.00 -1.03 0.00 0.00 54.13 52.00 2cr3 s LEU 23 Cb -0.15 -0.87 0.01 0.00 0.03 0.00 0.00 46.19 45.21 2cr3 s LEU 23 CO 0.01 -0.10 -0.03 -0.60 0.23 0.00 0.00 176.35 175.87 2cr3 s ARG 24 N -3.59 0.39 0.03 1.70 3.52 -1.26 -1.86 118.95 117.87 2cr3 s ARG 24 Ca 0.27 -0.08 -0.06 0.00 -0.13 0.00 0.00 55.73 55.73 2cr3 s ARG 24 Cb -0.02 -0.44 -0.05 0.00 -1.56 0.00 0.00 34.95 32.88 2cr3 s ARG 24 CO 0.11 0.00 0.28 0.00 -0.81 0.00 0.00 175.30 174.89 2cr3 s ARG 26 N -1.94 3.87 0.42 0.00 1.81 -1.26 -4.95 118.95 116.90 2cr3 s ARG 26 Ca 0.30 0.65 0.07 0.00 -1.72 0.00 0.00 55.73 55.03 2cr3 s ARG 26 Cb -0.13 -3.80 -0.03 0.00 -0.45 0.00 0.00 34.95 30.54 2cr3 s ARG 26 CO 0.18 -0.97 0.31 -0.51 -0.68 0.00 0.00 175.30 173.64 2cr3 s LEU 27 N 3.56 3.27 0.00 2.53 1.43 -1.26 -4.87 118.68 123.34 2cr3 s LEU 27 Ca 0.40 -0.88 0.03 0.00 -1.03 0.00 0.00 54.13 52.65 2cr3 s LEU 27 Cb -0.12 -1.81 -0.01 0.00 0.03 0.00 0.00 46.19 44.28 2cr3 s LEU 27 CO 0.19 -0.64 0.12 0.54 0.23 0.00 0.00 176.35 176.79 2cr3 n ARG 28 N -1.45 0.48 0.00 1.70 1.74 -1.26 -5.02 116.66 112.84 2cr3 n ARG 28 Ca 0.02 -1.85 0.14 0.00 -0.77 0.00 0.00 57.85 55.38 2cr3 n ARG 28 Cb 0.63 1.26 0.56 0.00 -1.02 0.00 0.00 32.46 33.89 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 -2.03 0.17 -0.06 0.55 2.03 -1.26 -3.65 116.55 112.31 2cr3 n ASP 29 Ca 0.01 0.10 -0.05 0.00 0.52 0.00 0.00 54.79 55.36 2cr3 n ASP 29 Cb 0.33 -0.26 -0.10 0.00 -0.72 0.00 0.00 41.12 40.37 2cr3 n ASP 29 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 2cr3 n ASP 30 N -1.39 1.83 -2.93 1.67 8.00 -1.26 -5.03 116.55 117.45 2cr3 n ASP 30 Ca 0.09 0.00 -0.31 0.00 0.71 0.00 0.00 54.79 55.28 2cr3 n ASP 30 Cb 0.32 0.87 -0.01 0.00 -0.02 0.00 0.00 41.12 42.27 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 -2.44 1.03 0.00 2.53 0.31 -1.24 -4.54 118.33 113.98 2cr3 n VAL 31 Ca -0.20 -0.34 0.00 0.00 -0.01 0.00 0.00 64.34 63.80 2cr3 n VAL 31 Cb 0.88 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.81 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 0.75 2.56 -4.04 5.55 1.13 0.15 -4.95 117.38 118.53 2cr3 n GLN 32 Ca 0.11 0.00 -0.14 0.00 -1.94 0.00 0.00 57.00 55.02 2cr3 n GLN 32 Cb 0.20 -1.00 -0.03 0.00 0.11 0.00 0.00 30.24 29.53 2cr3 n GLN 32 CO 0.00 0.00 0.00 -1.12 -1.44 0.00 0.00 177.06 174.50 2cr3 s SER 33 N -3.34 0.84 -0.01 1.08 0.01 -1.17 -4.95 113.70 106.16 2cr3 s SER 33 Ca 0.00 -1.47 -0.02 0.00 1.31 0.00 0.00 55.95 55.77 2cr3 s SER 33 Cb 0.00 0.72 0.00 0.00 0.21 0.00 0.00 66.02 66.95 2cr3 s SER 33 CO 0.00 -1.40 0.05 -0.63 0.41 0.00 0.00 173.24 171.67 2cr3 s ILE 34 N -2.79 0.03 -0.28 1.44 1.01 -1.26 -1.96 121.20 117.40 2cr3 s ILE 34 Ca 0.28 -0.26 -0.01 0.00 0.00 0.00 0.00 60.65 60.66 2cr3 s ILE 34 Cb -0.02 -0.17 0.09 0.00 0.01 0.00 0.00 42.46 42.37 2cr3 s ILE 34 CO 0.20 -0.14 0.07 0.21 0.00 0.00 0.00 174.94 175.27 2cr3 s ASN 35 N -0.43 3.80 0.30 3.58 2.47 0.48 -4.92 114.94 120.23 2cr3 s ASN 35 Ca -0.05 -1.43 -0.28 0.00 0.42 0.00 0.00 52.86 51.52 2cr3 s ASN 35 Cb -0.03 -0.87 -0.09 0.00 -1.45 0.00 0.00 41.25 38.81 2cr3 s ASN 35 CO 0.00 -0.37 1.05 0.26 -3.72 0.00 0.00 177.10 174.32 2cr3 s TRP 36 N 1.62 3.59 0.06 0.43 0.52 -1.26 -0.01 118.94 123.88 2cr3 s TRP 36 Ca 0.06 1.73 -0.03 0.00 0.02 0.00 0.00 56.10 57.88 2cr3 s TRP 36 Cb -0.17 -3.17 -0.03 0.00 -1.15 0.00 0.00 33.47 28.95 2cr3 s TRP 36 CO -0.19 -0.33 0.04 -0.51 0.02 0.00 0.00 176.95 175.98 2cr3 s LEU 37 N -1.73 2.16 -0.16 2.99 1.43 0.68 -1.73 118.68 122.31 2cr3 s LEU 37 Ca 0.47 -0.88 -0.05 0.00 -1.03 0.00 0.00 54.13 52.64 2cr3 s LEU 37 Cb -0.28 0.45 0.08 0.00 0.03 0.00 0.00 46.19 46.48 2cr3 s LEU 37 CO 0.35 -0.63 0.30 -0.60 0.23 0.00 0.00 176.35 176.00 2cr3 s ARG 38 N -3.85 0.21 -1.91 1.70 3.52 0.15 -0.29 118.95 118.49 2cr3 s ARG 38 Ca 0.06 0.72 0.00 0.00 -0.13 0.00 0.00 55.73 56.38 2cr3 s ARG 38 Cb 0.07 -0.15 0.00 0.00 -1.56 0.00 0.00 34.95 33.31 2cr3 s ARG 38 CO -0.10 -0.36 0.00 -0.25 -0.81 0.00 0.00 175.30 173.78 2cr3 n ASP 39 N 5.36 -5.55 -0.72 -2.12 9.92 -0.58 -2.67 116.55 120.19 2cr3 n ASP 39 Ca -0.06 0.24 0.00 0.00 -0.53 0.00 0.00 54.79 54.43 2cr3 n ASP 39 Cb 0.50 -4.69 0.00 0.00 -0.64 0.00 0.00 41.12 36.29 2cr3 n ASP 39 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2cr3 n GLY 40 N -0.77 0.55 3.57 0.44 0.00 -1.26 -5.06 105.19 102.65 2cr3 n GLY 40 Ca -0.22 -0.41 -0.12 0.00 0.00 0.00 0.00 46.02 45.27 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 -2.61 0.00 0.13 1.61 0.11 -1.09 -5.13 120.40 113.41 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 0.98 2.22 -2.68 1.54 -0.06 -1.26 0.33 117.38 118.45 2cr3 n GLN 42 Ca -0.13 0.80 -0.34 0.00 -2.00 0.00 0.00 57.00 55.33 2cr3 n GLN 42 Cb 0.57 -2.59 -0.05 0.00 -4.06 0.00 0.00 30.24 24.11 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 1.47 3.97 0.08 1.69 2.96 -0.71 -4.75 118.68 123.40 2cr3 s LEU 43 Ca 0.81 1.84 0.08 0.00 -0.22 0.00 0.00 54.13 56.63 2cr3 s LEU 43 Cb -0.66 -4.45 -0.03 0.00 0.50 0.00 0.00 46.19 41.55 2cr3 s LEU 43 CO 0.40 -0.50 -0.20 0.00 -1.32 0.00 0.00 176.35 174.72 2cr3 s ALA 44 N -1.98 1.74 0.26 5.97 0.00 -1.26 -4.94 121.76 121.55 2cr3 s ALA 44 Ca 0.62 -1.16 0.04 0.00 0.00 0.00 0.00 51.96 51.46 2cr3 s ALA 44 Cb -0.14 -0.27 -0.03 0.00 0.00 0.00 0.00 23.12 22.68 2cr3 s ALA 44 CO 0.18 0.36 0.40 -1.21 0.00 0.00 0.00 175.76 175.49 2cr3 s GLU 45 N -1.65 3.45 0.34 0.00 2.02 -1.26 -4.89 118.70 116.70 2cr3 s GLU 45 Ca 0.06 -0.66 -0.18 0.00 0.02 0.00 0.00 54.97 54.21 2cr3 s GLU 45 Cb -0.10 -2.84 0.04 0.00 0.10 0.00 0.00 34.13 31.33 2cr3 s GLU 45 CO 0.03 0.37 0.76 -1.54 0.02 0.00 0.00 175.26 174.90 2cr3 s SER 46 N -3.99 -0.11 0.37 -0.19 1.04 -0.35 -4.91 113.70 105.56 2cr3 s SER 46 Ca 0.35 -0.91 0.29 0.00 0.48 0.00 0.00 55.95 56.17 2cr3 s SER 46 Cb -0.09 0.80 1.22 0.00 0.10 0.00 0.00 66.02 68.04 2cr3 s SER 46 CO 0.31 -1.54 1.21 0.59 0.98 0.00 0.00 173.24 174.79 2cr3 n ASN 47 N -0.98 0.11 -0.07 7.02 3.02 -1.26 -1.41 115.26 121.69 2cr3 n ASN 47 Ca -0.06 0.98 -0.06 0.00 -0.03 0.00 0.00 54.58 55.40 2cr3 n ASN 47 Cb 0.59 -0.48 -0.02 0.00 -0.61 0.00 0.00 39.78 39.26 2cr3 n ASN 47 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 2cr3 n ARG 48 N -4.01 0.43 -1.97 3.52 1.74 -1.26 -4.84 116.66 110.27 2cr3 n ARG 48 Ca 0.32 0.30 -0.40 0.00 -0.77 0.00 0.00 57.85 57.30 2cr3 n ARG 48 Cb 1.32 -1.40 -0.01 0.00 -1.02 0.00 0.00 32.46 31.36 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 -2.44 2.43 -0.21 0.55 2.01 -0.50 -2.16 115.64 115.31 2cr3 s THR 49 Ca -0.20 0.41 -0.04 0.00 0.31 0.00 0.00 61.69 62.16 2cr3 s THR 49 Cb 0.03 -3.25 0.09 0.00 0.01 0.00 0.00 72.50 69.38 2cr3 s THR 49 CO 0.30 0.08 0.20 -0.60 -0.69 0.00 0.00 174.62 173.92 2cr3 s ARG 50 N -2.11 0.19 -0.50 4.92 6.06 0.53 -1.21 118.95 126.83 2cr3 s ARG 50 Ca 0.54 0.07 -0.16 0.00 -2.50 0.00 0.00 55.73 53.69 2cr3 s ARG 50 Cb -0.41 -1.23 0.09 0.00 0.06 0.00 0.00 34.95 33.46 2cr3 s ARG 50 CO 0.55 -0.73 0.45 0.42 -2.50 0.00 0.00 175.30 173.49 2cr3 s ILE 51 N 2.29 5.21 -0.63 4.11 1.01 -1.26 -0.11 121.20 131.82 2cr3 s ILE 51 Ca 0.07 -1.21 0.05 0.00 0.00 0.00 0.00 60.65 59.55 2cr3 s ILE 51 Cb -0.16 -4.22 0.32 0.00 0.01 0.00 0.00 42.46 38.42 2cr3 s ILE 51 CO -0.16 -0.70 1.05 0.35 0.00 0.00 0.00 174.94 175.48 2cr3 n THR 52 N 5.24 1.21 0.00 2.92 -2.24 0.83 -4.92 114.28 117.33 2cr3 n THR 52 Ca -0.13 -0.59 0.00 0.00 -2.27 0.00 0.00 64.05 61.06 2cr3 n THR 52 Cb 0.42 -0.46 0.00 0.00 -2.10 0.00 0.00 70.33 68.19 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 0.19 2.10 0.35 3.38 0.00 -1.26 -4.44 105.19 105.51 2cr3 n GLY 53 Ca 0.13 -0.63 0.04 0.00 0.00 0.00 0.00 46.02 45.55 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 2.85 -3.72 1.61 0.28 -1.26 -4.77 120.64 115.63 2cr3 n GLU 54 Ca 0.00 -1.89 -0.13 0.00 -0.16 0.00 0.00 57.16 54.98 2cr3 n GLU 54 Cb 0.00 -1.20 -0.13 0.00 1.43 0.00 0.00 31.44 31.54 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 -1.21 0.20 -0.06 3.44 2.02 -1.26 -0.13 118.70 121.70 2cr3 s GLU 55 Ca 0.15 0.54 0.02 0.00 0.02 0.00 0.00 54.97 55.70 2cr3 s GLU 55 Cb 0.09 -0.12 -0.03 0.00 0.10 0.00 0.00 34.13 34.17 2cr3 s GLU 55 CO 0.08 -0.17 -0.09 0.08 0.02 0.00 0.00 175.26 175.17 2cr3 s VAL 56 N 1.34 3.49 -0.08 2.63 1.01 -0.78 -0.12 120.40 127.90 2cr3 s VAL 56 Ca -0.09 -0.56 -0.03 0.00 0.00 0.00 0.00 61.98 61.31 2cr3 s VAL 56 Cb -0.11 -2.41 0.04 0.00 0.00 0.00 0.00 36.38 33.90 2cr3 s VAL 56 CO -0.08 0.60 0.06 -0.70 0.00 0.00 0.00 175.10 174.97 2cr3 s GLU 57 N -0.77 0.08 -0.26 2.72 2.12 0.84 -0.40 118.70 123.02 2cr3 s GLU 57 Ca 0.12 0.21 0.02 0.00 0.36 0.00 0.00 54.97 55.68 2cr3 s GLU 57 Cb -0.11 -0.92 0.06 0.00 0.26 0.00 0.00 34.13 33.41 2cr3 s GLU 57 CO 0.01 -0.41 -0.09 0.08 -0.54 0.00 0.00 175.26 174.31 2cr3 s VAL 58 N 2.12 2.34 0.28 3.70 1.01 0.34 0.20 120.40 130.39 2cr3 s VAL 58 Ca 0.04 -1.55 -0.29 0.00 0.00 0.00 0.00 61.98 60.18 2cr3 s VAL 58 Cb -0.13 -2.35 -0.09 0.00 0.00 0.00 0.00 36.38 33.80 2cr3 s VAL 58 CO -0.05 -0.02 1.05 -1.10 0.00 0.00 0.00 175.10 174.99 2cr3 s GLN 59 N 1.14 4.65 -1.34 2.72 -0.21 -0.92 -1.16 119.66 124.54 2cr3 s GLN 59 Ca -0.08 1.69 -0.07 0.00 0.02 0.00 0.00 55.36 56.93 2cr3 s GLN 59 Cb -0.20 -3.14 0.02 0.00 1.00 0.00 0.00 33.01 30.69 2cr3 s GLN 59 CO -0.05 0.25 1.06 -3.47 -2.12 0.00 0.00 175.29 170.97 2cr3 n ASP 60 N 1.12 -4.52 -4.04 5.90 -0.08 0.00 -4.73 116.55 110.21 2cr3 n ASP 60 Ca -0.01 -0.63 -0.37 0.00 -1.51 0.00 0.00 54.79 52.28 2cr3 n ASP 60 Cb 0.46 -4.77 0.05 0.00 2.34 0.00 0.00 41.12 39.19 2cr3 n ASP 60 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78 2cr3 n SER 61 N -3.02 -4.68 -3.96 1.67 3.41 -0.02 -3.95 113.62 103.08 2cr3 n SER 61 Ca -0.09 0.12 -0.08 0.00 -0.26 0.00 0.00 58.87 58.55 2cr3 n SER 61 Cb 0.59 -0.71 -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 -2.03 0.15 -2.00 -3.33 -7.23 -1.26 -0.99 120.40 103.71 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 -0.09 -1.50 0.28 0.00 0.56 0.00 0.00 36.38 35.64 2cr3 s VAL 62 CO 0.76 -0.69 1.04 -0.81 -0.31 0.00 0.00 175.10 175.08 2cr3 n PRO 63 N -0.03 0.49 -0.06 4.82 -0.04 -1.23 -2.19 135.00 136.76 2cr3 n PRO 63 Ca -0.13 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.30 2cr3 n PRO 63 Cb 0.62 -1.32 -0.13 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 -0.82 1.93 0.08 0.55 0.00 -1.26 -4.44 120.51 116.54 2cr3 n ALA 64 Ca 0.08 -0.85 -0.04 0.00 0.00 0.00 0.00 53.44 52.62 2cr3 n ALA 64 Cb 0.03 -0.24 -0.08 0.00 0.00 0.00 0.00 19.45 19.16 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 -1.69 0.00 3.32 -1.85 -3.47 116.42 112.74 2cr3 h ASP 65 Ca -0.30 0.00 -0.38 0.00 0.02 0.00 0.00 57.03 56.37 2cr3 h ASP 65 Cb 1.61 0.00 0.20 0.00 0.22 0.00 0.00 39.33 41.36 2cr3 h ASP 65 CO 0.02 0.84 -1.39 -1.54 -1.72 0.00 0.00 179.24 175.45 2cr3 n SER 66 N -3.28 -2.68 0.00 6.45 3.41 -1.19 -4.92 113.62 111.42 2cr3 n SER 66 Ca -0.01 -0.13 0.00 0.00 -0.26 0.00 0.00 58.87 58.47 2cr3 n SER 66 Cb 0.88 -0.73 0.00 0.00 -0.26 0.00 0.00 64.21 64.11 2cr3 n SER 66 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2cr3 n GLY 67 N 2.68 0.25 2.99 5.00 0.00 -1.20 -5.02 105.19 109.89 2cr3 n GLY 67 Ca 0.01 -1.26 -0.31 0.00 0.00 0.00 0.00 46.02 44.46 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 4.55 0.36 0.99 2.96 -1.26 -1.24 118.68 125.03 2cr3 s LEU 68 Ca 0.00 -2.36 -0.25 0.00 -0.22 0.00 0.00 54.13 51.30 2cr3 s LEU 68 Cb 0.00 -1.60 -0.10 0.00 0.50 0.00 0.00 46.19 44.99 2cr3 s LEU 68 CO 0.00 -0.34 0.98 -0.31 -1.32 0.00 0.00 176.35 175.36 2cr3 s TYR 69 N 0.62 3.51 -0.13 5.38 1.51 -0.69 -1.52 117.35 126.03 2cr3 s TYR 69 Ca 0.13 1.72 -0.04 0.00 -1.01 0.00 0.00 57.07 57.87 2cr3 s TYR 69 Cb -0.21 -2.99 0.06 0.00 -0.11 0.00 0.00 41.96 38.72 2cr3 s TYR 69 CO -0.06 -0.10 0.16 0.00 -1.11 0.00 0.00 175.55 174.43 2cr3 s ALA 70 N -1.69 -0.08 -0.21 3.71 0.00 0.60 0.25 121.76 124.35 2cr3 s ALA 70 Ca 0.54 0.34 -0.12 0.00 0.00 0.00 0.00 51.96 52.71 2cr3 s ALA 70 Cb -0.19 -0.97 -0.05 0.00 0.00 0.00 0.00 23.12 21.91 2cr3 s ALA 70 CO 0.24 -0.82 0.24 0.00 0.00 0.00 0.00 175.76 175.42 2cr3 s VAL 72 N 0.92 3.01 -0.18 0.00 1.01 0.98 -0.81 120.40 125.33 2cr3 s VAL 72 Ca 0.12 -0.81 -0.08 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 0.08 0.42 0.00 0.00 0.00 175.10 175.95 2cr3 s THR 73 N 1.38 4.94 -0.35 3.92 -4.23 -1.21 0.18 115.64 120.27 2cr3 s THR 73 Ca 0.03 0.02 -0.24 0.00 -1.18 0.00 0.00 61.69 60.31 2cr3 s THR 73 Cb -0.15 -3.22 0.01 0.00 1.34 0.00 0.00 72.50 70.47 2cr3 s THR 73 CO -0.05 0.47 0.84 -0.44 -0.54 0.00 0.00 174.62 174.90 2cr3 s SER 74 N 0.24 6.63 0.10 3.99 0.01 -0.83 -2.14 113.70 121.70 2cr3 s SER 74 Ca 0.05 0.52 0.05 0.00 1.31 0.00 0.00 55.95 57.88 2cr3 s SER 74 Cb -0.12 -2.42 -0.03 0.00 0.21 0.00 0.00 66.02 63.65 2cr3 s SER 74 CO -0.00 -0.74 -0.14 -0.94 0.41 0.00 0.00 173.24 171.83 2cr3 s SER 75 N 1.79 1.79 0.00 2.44 1.04 -1.26 0.31 113.70 119.80 2cr3 s SER 75 Ca 0.34 -0.72 0.13 0.00 0.48 0.00 0.00 55.95 56.17 2cr3 s SER 75 Cb -0.13 -0.05 0.76 0.00 0.10 0.00 0.00 66.02 66.70 2cr3 s SER 75 CO 0.16 -0.13 1.19 -0.81 0.98 0.00 0.00 173.24 174.63 2cr3 n PRO 76 N 0.87 0.49 -0.00 4.02 -0.04 -1.26 -1.84 135.00 137.24 2cr3 n PRO 76 Ca -0.18 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.31 2cr3 n PRO 76 Cb 0.56 -1.41 -0.03 0.00 -0.04 0.00 0.00 33.50 32.58 2cr3 n PRO 76 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2cr3 n SER 77 N -0.91 0.47 0.00 3.54 7.64 -1.26 -5.07 113.62 118.03 2cr3 n SER 77 Ca 0.10 -0.60 0.00 0.00 1.01 0.00 0.00 58.87 59.37 2cr3 n SER 77 Cb 0.04 1.02 0.00 0.00 -1.01 0.00 0.00 64.21 64.26 2cr3 n SER 77 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 78 N 1.20 3.96 3.64 0.23 0.00 -0.77 -5.07 105.19 108.38 2cr3 n GLY 78 Ca 0.01 -0.69 -0.42 0.00 0.00 0.00 0.00 46.02 44.92 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 6.17 0.89 1.61 1.04 -1.26 -4.33 113.70 117.83 2cr3 s SER 79 Ca 0.00 2.23 -0.08 0.00 0.48 0.00 0.00 55.95 58.58 2cr3 s SER 79 Cb 0.00 -2.53 0.14 0.00 0.10 0.00 0.00 66.02 63.73 2cr3 s SER 79 CO 0.00 -1.34 0.84 -0.67 0.98 0.00 0.00 173.24 173.05 2cr3 n ASP 80 N 8.84 0.31 -3.64 7.02 2.03 -0.91 -4.90 116.55 125.31 2cr3 n ASP 80 Ca 0.22 -1.45 -0.06 0.00 0.52 0.00 0.00 54.79 54.02 2cr3 n ASP 80 Cb 0.43 -0.62 -0.07 0.00 -0.72 0.00 0.00 41.12 40.15 2cr3 n ASP 80 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 2cr3 s THR 81 N -2.70 -0.08 -0.19 5.18 2.01 -1.26 -3.32 115.64 115.28 2cr3 s THR 81 Ca 0.49 0.00 0.01 0.00 0.31 0.00 0.00 61.69 62.50 2cr3 s THR 81 Cb -0.02 -1.00 0.04 0.00 0.01 0.00 0.00 72.50 71.53 2cr3 s THR 81 CO 0.34 0.00 -0.12 -0.89 -0.69 0.00 0.00 174.62 173.26 2cr3 s THR 82 N 1.73 1.70 0.44 -0.82 2.01 0.01 -4.93 115.64 115.76 2cr3 s THR 82 Ca -0.10 -0.96 -0.05 0.00 0.31 0.00 0.00 61.69 60.89 2cr3 s THR 82 Cb -0.05 -1.71 -0.04 0.00 0.01 0.00 0.00 72.50 70.70 2cr3 s THR 82 CO -0.20 0.25 0.74 -0.31 -0.69 0.00 0.00 174.62 174.42 2cr3 s TYR 83 N 1.39 3.53 -0.26 4.92 2.02 -1.24 -0.80 117.35 126.91 2cr3 s TYR 83 Ca 0.00 0.79 -0.01 0.00 -0.37 0.00 0.00 57.07 57.48 2cr3 s TYR 83 Cb -0.15 -2.26 0.14 0.00 -0.40 0.00 0.00 41.96 39.28 2cr3 s TYR 83 CO -0.09 -0.17 0.38 -0.06 -1.57 0.00 0.00 175.55 174.04 2cr3 s PHE 84 N -2.58 -0.84 -0.47 2.71 0.40 0.14 -2.47 117.98 114.86 2cr3 s PHE 84 Ca 0.47 0.61 -0.29 0.00 -0.60 0.00 0.00 56.93 57.12 2cr3 s PHE 84 Cb -0.10 -0.07 0.02 0.00 0.51 0.00 0.00 43.02 43.38 2cr3 s PHE 84 CO 0.40 -0.81 1.22 0.45 0.70 0.00 0.00 175.22 177.19 2cr3 s SER 85 N 2.53 6.53 0.11 1.36 0.15 0.36 -1.70 113.70 123.03 2cr3 s SER 85 Ca 0.12 0.52 0.04 0.00 0.70 0.00 0.00 55.95 57.33 2cr3 s SER 85 Cb -0.14 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.58 2cr3 s SER 85 CO -0.21 -1.33 0.08 -0.69 1.20 0.00 0.00 173.24 172.28 2cr3 s VAL 86 N 4.80 4.38 -0.26 4.45 1.01 -0.37 0.18 120.40 134.58 2cr3 s VAL 86 Ca 0.51 -0.93 -0.01 0.00 0.00 0.00 0.00 61.98 61.56 2cr3 s VAL 86 Cb -0.09 -3.15 0.14 0.00 0.00 0.00 0.00 36.38 33.29 2cr3 s VAL 86 CO 0.32 0.05 0.37 0.21 0.00 0.00 0.00 175.10 176.04 2cr3 s ASN 87 N -2.60 0.57 -0.31 3.32 2.47 -1.24 -3.22 114.94 113.94 2cr3 s ASN 87 Ca 0.29 -0.15 -0.12 0.00 0.42 0.00 0.00 52.86 53.30 2cr3 s ASN 87 Cb -0.11 0.98 -0.03 0.00 -1.45 0.00 0.00 41.25 40.64 2cr3 s ASN 87 CO 0.21 -0.33 0.21 -0.69 -3.72 0.00 0.00 177.10 172.78 2cr3 s VAL 88 N 2.51 5.21 -0.19 -5.21 1.01 -1.26 -0.31 120.40 122.16 2cr3 s VAL 88 Ca 0.11 -0.05 -0.27 0.00 0.00 0.00 0.00 61.98 61.77 2cr3 s VAL 88 Cb -0.14 -3.58 0.07 0.00 0.00 0.00 0.00 36.38 32.73 2cr3 s VAL 88 CO -0.23 0.13 0.70 -0.55 0.00 0.00 0.00 175.10 175.14 2cr3 s SER 89 N 1.73 -0.71 0.45 3.32 0.15 0.12 -3.53 113.70 115.23 2cr3 s SER 89 Ca 0.06 1.19 0.31 0.00 0.70 0.00 0.00 55.95 58.21 2cr3 s SER 89 Cb -0.17 1.14 1.56 0.00 -1.71 0.00 0.00 66.02 66.84 2cr3 s SER 89 CO 0.10 -0.37 1.94 -2.24 1.20 0.00 0.00 173.24 173.87 2cr3 h ASP 90 N 4.33 0.00 -2.98 5.45 3.04 -1.91 -3.32 116.42 121.04 2cr3 h ASP 90 Ca -0.28 0.00 -0.57 0.00 -3.24 0.00 0.00 57.03 52.94 2cr3 h ASP 90 Cb 1.15 0.00 -0.04 0.00 -1.04 0.00 0.00 39.33 39.40 2cr3 h ASP 90 CO 0.17 0.00 1.16 0.00 -2.04 0.00 0.00 179.24 178.53 2cr3 s ALA 91 N -3.71 2.93 0.04 4.15 0.00 -1.26 -4.98 121.76 118.94 2cr3 s ALA 91 Ca -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 51.96 51.91 2cr3 s ALA 91 Cb 0.09 -3.99 -0.03 0.00 0.00 0.00 0.00 23.12 19.19 2cr3 s ALA 91 CO 0.35 -2.57 -0.06 -0.51 0.00 0.00 0.00 175.76 172.97 2cr3 s LEU 92 N 6.15 2.31 0.00 0.00 1.43 -1.26 -5.00 118.68 122.31 2cr3 s LEU 92 Ca 0.68 -0.64 0.15 0.00 -1.03 0.00 0.00 54.13 53.29 2cr3 s LEU 92 Cb -0.17 -0.05 0.78 0.00 0.03 0.00 0.00 46.19 46.79 2cr3 s LEU 92 CO 0.32 -0.30 1.39 -0.81 0.23 0.00 0.00 176.35 177.19 2cr3 n PRO 93 N 1.18 0.26 -0.64 1.29 -0.04 -1.26 -3.54 135.00 132.25 2cr3 n PRO 93 Ca -0.21 0.12 -0.07 0.00 -0.04 0.00 0.00 63.50 63.30 2cr3 n PRO 93 Cb 0.56 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.54 2cr3 n PRO 93 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2cr3 n SER 94 N -1.23 5.68 -2.71 3.54 7.64 -1.26 -4.31 113.62 120.98 2cr3 n SER 94 Ca 0.08 -2.67 -0.05 0.00 1.01 0.00 0.00 58.87 57.25 2cr3 n SER 94 Cb 0.11 -1.07 0.04 0.00 -1.01 0.00 0.00 64.21 62.27 2cr3 n SER 94 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 95 N 0.97 -1.08 0.00 0.23 0.00 -1.23 -4.99 105.19 99.10 2cr3 n GLY 95 Ca 0.13 0.78 0.06 0.00 0.00 0.00 0.00 46.02 46.98 2cr3 n GLY 95 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2cr3 n PRO 96 N 2.20 0.49 -4.08 1.61 -0.04 -1.26 -4.75 135.00 129.17 2cr3 n PRO 96 Ca 0.10 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.45 2cr3 n PRO 96 Cb 0.64 -1.37 -0.07 0.00 -0.04 0.00 0.00 33.50 32.67 2cr3 n PRO 96 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2cr3 s SER 97 N -1.87 0.17 -0.27 3.54 1.04 -1.26 -5.09 113.70 109.96 2cr3 s SER 97 Ca 0.17 -1.17 -0.12 0.00 0.48 0.00 0.00 55.95 55.31 2cr3 s SER 97 Cb 0.08 0.53 -0.12 0.00 0.10 0.00 0.00 66.02 66.61 2cr3 s SER 97 CO 0.13 -1.07 -0.34 -1.20 0.98 0.00 0.00 173.24 171.74 2cr3 n SER 98 N -0.53 1.92 0.00 7.02 7.64 -1.26 -5.16 113.62 123.25 2cr3 n SER 98 Ca 0.00 0.29 0.00 0.00 1.01 0.00 0.00 58.87 60.17 2cr3 n SER 98 Cb 0.63 -0.76 0.00 0.00 -1.01 0.00 0.00 64.21 63.07 2cr3 n SER 98 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64