#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 1.94 0.85 1.61 1.04 -1.26 -5.13 113.70 112.75 2cr3 s SER 2 Ca 0.00 -0.22 -0.15 0.00 0.48 0.00 0.00 55.95 56.06 2cr3 s SER 2 Cb 0.00 -0.69 -0.05 0.00 0.10 0.00 0.00 66.02 65.38 2cr3 s SER 2 CO 0.00 -0.14 0.11 -0.24 0.98 0.00 0.00 173.24 173.95 2cr3 n SER 3 N 4.99 -2.89 0.00 7.02 2.88 -1.26 -4.86 113.62 119.49 2cr3 n SER 3 Ca -0.11 0.41 0.00 0.00 -1.33 0.00 0.00 58.87 57.84 2cr3 n SER 3 Cb 0.50 -1.07 0.00 0.00 -0.75 0.00 0.00 64.21 62.89 2cr3 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr3 n GLY 4 N 2.12 0.61 3.91 0.46 0.00 -1.26 -5.08 105.19 105.94 2cr3 n GLY 4 Ca 0.06 -2.16 -0.32 0.00 0.00 0.00 0.00 46.02 43.60 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 -3.18 6.43 -0.16 1.61 1.04 -1.26 -5.04 113.70 113.14 2cr3 s SER 5 Ca 0.00 0.44 -0.17 0.00 0.48 0.00 0.00 55.95 56.71 2cr3 s SER 5 Cb 0.00 -2.03 -0.06 0.00 0.10 0.00 0.00 66.02 64.03 2cr3 s SER 5 CO 0.00 0.12 -0.32 -1.20 0.98 0.00 0.00 173.24 172.82 2cr3 n SER 6 N 0.26 1.87 -1.08 7.02 7.64 -1.26 -5.13 113.62 122.94 2cr3 n SER 6 Ca -0.04 0.31 0.00 0.00 1.01 0.00 0.00 58.87 60.15 2cr3 n SER 6 Cb 0.51 -0.71 0.00 0.00 -1.01 0.00 0.00 64.21 63.00 2cr3 n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 7 N 1.60 -4.28 3.27 0.23 0.00 -1.26 -5.09 105.19 99.66 2cr3 n GLY 7 Ca -0.13 -0.70 -0.12 0.00 0.00 0.00 0.00 46.02 45.07 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 -1.90 0.00 -0.39 1.61 -7.23 -1.26 -5.13 120.40 106.10 2cr3 s VAL 8 Ca 0.00 -1.90 -0.15 0.00 -1.81 0.00 0.00 61.98 58.12 2cr3 s VAL 8 Cb 0.00 -2.45 0.01 0.00 0.56 0.00 0.00 36.38 34.50 2cr3 s VAL 8 CO 0.00 0.00 0.34 -1.83 -0.31 0.00 0.00 175.10 173.30 2cr3 s GLU 9 N -4.10 3.19 -0.58 4.82 -1.05 -1.26 -5.03 118.70 114.70 2cr3 s GLU 9 Ca 0.36 -0.78 -0.07 0.00 -0.15 0.00 0.00 54.97 54.33 2cr3 s GLU 9 Cb 0.05 -3.92 0.15 0.00 -0.44 0.00 0.00 34.13 29.98 2cr3 s GLU 9 CO 0.12 -0.69 0.44 0.08 0.95 0.00 0.00 175.26 176.16 2cr3 s VAL 10 N 1.87 4.20 -0.08 1.83 1.01 -1.26 -3.66 120.40 124.30 2cr3 s VAL 10 Ca 0.08 -2.34 -0.29 0.00 0.00 0.00 0.00 61.98 59.43 2cr3 s VAL 10 Cb -0.18 -3.73 -0.07 0.00 0.00 0.00 0.00 36.38 32.41 2cr3 s VAL 10 CO 0.11 -0.85 2.01 -0.70 0.00 0.00 0.00 175.10 175.68 2cr3 s GLU 11 N 0.63 3.75 0.25 2.72 2.12 -0.89 -4.65 118.70 122.64 2cr3 s GLU 11 Ca 0.12 2.30 -0.18 0.00 0.36 0.00 0.00 54.97 57.57 2cr3 s GLU 11 Cb -0.21 -4.22 -0.08 0.00 0.26 0.00 0.00 34.13 29.88 2cr3 s GLU 11 CO -0.03 -1.39 0.72 0.45 -0.54 0.00 0.00 175.26 174.46 2cr3 s SER 12 N 5.73 6.96 0.06 -1.70 0.15 -1.26 0.96 113.70 124.60 2cr3 s SER 12 Ca 0.90 1.36 -0.04 0.00 0.70 0.00 0.00 55.95 58.87 2cr3 s SER 12 Cb -0.37 -2.40 -0.03 0.00 -1.71 0.00 0.00 66.02 61.51 2cr3 s SER 12 CO 0.38 -0.04 0.05 -0.36 1.20 0.00 0.00 173.24 174.47 2cr3 s PHE 13 N -1.66 0.39 -0.15 3.44 0.40 0.42 -4.86 117.98 115.96 2cr3 s PHE 13 Ca 0.46 -0.89 -0.08 0.00 -0.60 0.00 0.00 56.93 55.82 2cr3 s PHE 13 Cb -0.15 -0.27 0.06 0.00 0.51 0.00 0.00 43.02 43.17 2cr3 s PHE 13 CO 0.20 -0.44 0.36 -1.17 0.70 0.00 0.00 175.22 174.87 2cr3 s LEU 14 N -2.89 -0.00 0.00 -0.37 1.98 -1.26 -3.18 118.68 112.95 2cr3 s LEU 14 Ca 0.06 0.78 -0.01 0.00 -2.89 0.00 0.00 54.13 52.07 2cr3 s LEU 14 Cb 0.07 1.14 0.01 0.00 0.66 0.00 0.00 46.19 48.06 2cr3 s LEU 14 CO -0.10 -0.19 0.26 1.33 -1.89 0.00 0.00 176.35 175.76 2cr3 n VAL 15 N 4.40 0.00 -4.37 1.68 0.24 0.60 -4.95 118.33 115.93 2cr3 n VAL 15 Ca -0.22 -0.91 -0.18 0.00 -2.04 0.00 0.00 64.34 60.99 2cr3 n VAL 15 Cb 0.54 0.57 -0.10 0.00 -1.47 0.00 0.00 33.84 33.37 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 -4.00 1.69 -0.75 6.34 -3.43 -1.25 0.07 115.29 113.96 2cr3 s HIS 16 Ca 0.15 -1.12 -0.26 0.00 -0.80 0.00 0.00 55.06 53.03 2cr3 s HIS 16 Cb -0.01 -1.03 -0.03 0.00 -1.43 0.00 0.00 32.58 30.08 2cr3 s HIS 16 CO 0.11 -0.23 1.90 -1.25 -2.00 0.00 0.00 174.74 173.26 2cr3 s PRO 17 N -3.97 2.59 0.00 -0.38 0.04 -1.26 -2.27 135.00 129.76 2cr3 s PRO 17 Ca 0.37 0.18 0.00 0.00 0.04 0.00 0.00 61.00 61.59 2cr3 s PRO 17 Cb 0.08 -4.71 0.00 0.00 0.04 0.00 0.00 34.50 29.91 2cr3 s PRO 17 CO 0.14 -3.04 0.00 0.41 0.04 0.00 0.00 177.00 174.56 2cr3 n GLY 18 N 6.24 0.60 2.14 0.56 0.00 0.32 -4.92 105.19 110.13 2cr3 n GLY 18 Ca 0.30 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.17 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 0.39 -4.25 1.61 9.92 -0.96 -3.95 116.55 119.31 2cr3 n ASP 19 Ca 0.00 -1.44 -0.38 0.00 -0.53 0.00 0.00 54.79 52.44 2cr3 n ASP 19 Cb 0.00 -0.46 -0.12 0.00 -0.64 0.00 0.00 41.12 39.90 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 4.46 -0.47 0.64 2.96 -1.26 -0.30 118.68 124.71 2cr3 s LEU 20 Ca 0.39 -1.27 -0.27 0.00 -0.22 0.00 0.00 54.13 52.76 2cr3 s LEU 20 Cb -0.02 -1.87 0.03 0.00 0.50 0.00 0.00 46.19 44.84 2cr3 s LEU 20 CO 0.27 -0.37 1.04 -0.22 -1.32 0.00 0.00 176.35 175.75 2cr3 s LEU 21 N 1.37 3.81 -0.15 -0.68 2.96 0.15 -4.89 118.68 121.26 2cr3 s LEU 21 Ca -0.01 0.28 0.02 0.00 -0.22 0.00 0.00 54.13 54.20 2cr3 s LEU 21 Cb -0.20 -3.37 0.00 0.00 0.50 0.00 0.00 46.19 43.13 2cr3 s LEU 21 CO 0.02 -1.17 -0.19 -1.10 -1.32 0.00 0.00 176.35 172.59 2cr3 s GLN 22 N 4.14 3.11 0.48 1.98 -0.21 -1.26 -0.25 119.66 127.65 2cr3 s GLN 22 Ca 0.43 -0.81 0.04 0.00 0.02 0.00 0.00 55.36 55.04 2cr3 s GLN 22 Cb -0.09 -2.52 -0.03 0.00 1.00 0.00 0.00 33.01 31.38 2cr3 s GLN 22 CO 0.29 0.01 0.08 -0.51 -2.12 0.00 0.00 175.29 173.04 2cr3 s LEU 23 N 0.80 2.60 -0.11 2.90 1.43 0.25 -4.96 118.68 121.60 2cr3 s LEU 23 Ca -0.07 -1.45 -0.14 0.00 -1.03 0.00 0.00 54.13 51.44 2cr3 s LEU 23 Cb -0.15 -0.93 0.03 0.00 0.03 0.00 0.00 46.19 45.17 2cr3 s LEU 23 CO -0.01 -0.74 0.37 -0.60 0.23 0.00 0.00 176.35 175.60 2cr3 s ARG 24 N -3.89 0.51 -0.17 1.70 3.52 -1.26 -2.97 118.95 116.39 2cr3 s ARG 24 Ca 0.21 0.34 0.01 0.00 -0.13 0.00 0.00 55.73 56.17 2cr3 s ARG 24 Cb 0.03 0.24 0.01 0.00 -1.56 0.00 0.00 34.95 33.68 2cr3 s ARG 24 CO 0.12 -0.09 -0.18 0.00 -0.81 0.00 0.00 175.30 174.33 2cr3 s ARG 26 N 1.09 3.77 0.38 0.00 1.70 -1.26 -4.90 118.95 119.74 2cr3 s ARG 26 Ca -0.00 1.71 0.07 0.00 -0.47 0.00 0.00 55.73 57.03 2cr3 s ARG 26 Cb -0.14 -4.06 0.00 0.00 -0.57 0.00 0.00 34.95 30.18 2cr3 s ARG 26 CO -0.07 -1.32 0.53 -0.51 -1.08 0.00 0.00 175.30 172.85 2cr3 s LEU 27 N 5.33 3.81 0.00 -1.89 1.43 -1.26 -4.99 118.68 121.11 2cr3 s LEU 27 Ca 0.73 -0.26 0.01 0.00 -1.03 0.00 0.00 54.13 53.58 2cr3 s LEU 27 Cb -0.26 -2.73 0.01 0.00 0.03 0.00 0.00 46.19 43.24 2cr3 s LEU 27 CO 0.30 -0.60 0.08 0.54 0.23 0.00 0.00 176.35 176.90 2cr3 n ARG 28 N -1.76 0.84 0.04 1.70 1.74 -1.26 -5.03 116.66 112.93 2cr3 n ARG 28 Ca 0.04 -3.35 0.13 0.00 -0.77 0.00 0.00 57.85 53.90 2cr3 n ARG 28 Cb 0.58 0.79 0.46 0.00 -1.02 0.00 0.00 32.46 33.27 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 -1.40 0.40 -0.07 0.55 -0.08 -1.26 -3.70 116.55 110.98 2cr3 n ASP 29 Ca -0.16 0.40 -0.08 0.00 -1.51 0.00 0.00 54.79 53.44 2cr3 n ASP 29 Cb 0.59 -0.44 -0.11 0.00 2.34 0.00 0.00 41.12 43.49 2cr3 n ASP 29 CO 0.00 0.00 0.00 -0.90 0.12 0.00 0.00 177.20 176.42 2cr3 n ASP 30 N -1.81 1.49 -3.23 1.67 5.68 -1.26 -5.02 116.55 114.07 2cr3 n ASP 30 Ca 0.06 -0.01 -0.37 0.00 -0.50 0.00 0.00 54.79 53.97 2cr3 n ASP 30 Cb 0.38 0.77 -0.03 0.00 -1.14 0.00 0.00 41.12 41.09 2cr3 n ASP 30 CO 0.00 0.00 0.00 0.52 -1.33 0.00 0.00 177.20 176.39 2cr3 n VAL 31 N -2.58 1.10 -0.04 2.12 0.31 -1.24 -4.54 118.33 113.46 2cr3 n VAL 31 Ca -0.25 -0.28 -0.05 0.00 -0.01 0.00 0.00 64.34 63.76 2cr3 n VAL 31 Cb 0.97 0.00 -0.04 0.00 -0.91 0.00 0.00 33.84 33.85 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 0.82 1.01 -4.18 5.55 6.02 0.69 -4.92 117.38 122.36 2cr3 n GLN 32 Ca 0.13 0.03 -0.17 0.00 -0.01 0.00 0.00 57.00 56.99 2cr3 n GLN 32 Cb 0.15 -1.17 -0.06 0.00 1.02 0.00 0.00 30.24 30.18 2cr3 n GLN 32 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2cr3 s SER 33 N -4.52 1.20 -0.00 1.08 0.15 -1.17 -4.98 113.70 105.46 2cr3 s SER 33 Ca -0.09 -1.60 -0.01 0.00 0.70 0.00 0.00 55.95 54.96 2cr3 s SER 33 Cb 0.03 0.60 -0.00 0.00 -1.71 0.00 0.00 66.02 64.94 2cr3 s SER 33 CO 0.22 -1.17 0.01 -0.63 1.20 0.00 0.00 173.24 172.87 2cr3 s ILE 34 N -3.29 0.02 -0.24 6.45 1.01 -1.26 -2.02 121.20 121.88 2cr3 s ILE 34 Ca 0.35 -0.19 0.01 0.00 0.00 0.00 0.00 60.65 60.83 2cr3 s ILE 34 Cb 0.01 -0.09 0.06 0.00 0.01 0.00 0.00 42.46 42.45 2cr3 s ILE 34 CO 0.23 -0.10 -0.08 0.21 0.00 0.00 0.00 174.94 175.20 2cr3 s ASN 35 N -0.30 3.93 0.01 3.58 2.47 0.34 -4.92 114.94 120.05 2cr3 s ASN 35 Ca -0.03 -1.19 -0.24 0.00 0.42 0.00 0.00 52.86 51.81 2cr3 s ASN 35 Cb -0.02 -1.29 -0.05 0.00 -1.45 0.00 0.00 41.25 38.44 2cr3 s ASN 35 CO -0.00 -0.21 0.75 0.26 -3.72 0.00 0.00 177.10 174.18 2cr3 s TRP 36 N 1.32 3.69 0.20 0.43 0.52 -1.26 -0.11 118.94 123.72 2cr3 s TRP 36 Ca -0.06 1.41 0.03 0.00 0.02 0.00 0.00 56.10 57.50 2cr3 s TRP 36 Cb -0.19 -2.82 -0.05 0.00 -1.15 0.00 0.00 33.47 29.27 2cr3 s TRP 36 CO -0.06 0.22 -0.01 -0.51 0.02 0.00 0.00 176.95 176.60 2cr3 s LEU 37 N 0.21 2.19 -0.22 2.99 1.43 0.47 -0.65 118.68 125.09 2cr3 s LEU 37 Ca 0.38 -1.18 -0.05 0.00 -1.03 0.00 0.00 54.13 52.25 2cr3 s LEU 37 Cb -0.20 -0.18 0.11 0.00 0.03 0.00 0.00 46.19 45.95 2cr3 s LEU 37 CO 0.22 -0.52 0.43 -0.60 0.23 0.00 0.00 176.35 176.11 2cr3 s ARG 38 N -3.87 0.36 -1.79 1.70 3.52 0.16 -1.11 118.95 117.91 2cr3 s ARG 38 Ca 0.25 0.91 0.00 0.00 -0.13 0.00 0.00 55.73 56.76 2cr3 s ARG 38 Cb 0.05 0.13 0.00 0.00 -1.56 0.00 0.00 34.95 33.58 2cr3 s ARG 38 CO 0.06 -0.39 0.00 -0.25 -0.81 0.00 0.00 175.30 173.91 2cr3 n ASP 39 N 5.39 -5.56 -0.69 -2.12 9.92 0.02 -2.57 116.55 120.94 2cr3 n ASP 39 Ca -0.07 0.12 0.00 0.00 -0.53 0.00 0.00 54.79 54.31 2cr3 n ASP 39 Cb 0.50 -4.65 0.00 0.00 -0.64 0.00 0.00 41.12 36.33 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 -0.89 0.70 3.57 0.44 0.00 -1.26 -5.04 105.19 102.71 2cr3 n GLY 40 Ca -0.22 -0.52 -0.14 0.00 0.00 0.00 0.00 46.02 45.13 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 -2.86 0.00 0.19 1.61 0.11 -1.06 -5.14 120.40 113.25 2cr3 s VAL 41 Ca 0.00 0.00 -0.33 0.00 -2.93 0.00 0.00 61.98 58.72 2cr3 s VAL 41 Cb 0.00 -1.00 -0.14 0.00 -1.53 0.00 0.00 36.38 33.71 2cr3 s VAL 41 CO 0.00 0.00 1.36 1.67 -3.33 0.00 0.00 175.10 174.80 2cr3 n GLN 42 N 1.44 1.74 -3.18 1.54 -0.06 -1.26 0.38 117.38 117.98 2cr3 n GLN 42 Ca -0.15 0.62 -0.33 0.00 -2.00 0.00 0.00 57.00 55.14 2cr3 n GLN 42 Cb 0.57 -2.25 -0.06 0.00 -4.06 0.00 0.00 30.24 24.43 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 0.41 4.13 0.10 1.69 2.96 0.18 -4.71 118.68 123.44 2cr3 s LEU 43 Ca 0.73 1.25 0.06 0.00 -0.22 0.00 0.00 54.13 55.94 2cr3 s LEU 43 Cb -0.74 -3.91 -0.03 0.00 0.50 0.00 0.00 46.19 42.01 2cr3 s LEU 43 CO 0.48 -0.14 -0.15 0.00 -1.32 0.00 0.00 176.35 175.22 2cr3 s ALA 44 N -1.86 1.40 0.17 5.97 0.00 -1.26 -4.91 121.76 121.26 2cr3 s ALA 44 Ca 0.51 -1.16 0.01 0.00 0.00 0.00 0.00 51.96 51.31 2cr3 s ALA 44 Cb -0.12 -0.11 -0.04 0.00 0.00 0.00 0.00 23.12 22.86 2cr3 s ALA 44 CO 0.19 0.17 0.34 -1.21 0.00 0.00 0.00 175.76 175.24 2cr3 s GLU 45 N -2.16 3.48 0.30 0.00 2.02 -1.26 -4.86 118.70 116.22 2cr3 s GLU 45 Ca 0.04 -0.45 -0.10 0.00 0.02 0.00 0.00 54.97 54.48 2cr3 s GLU 45 Cb -0.08 -2.90 0.01 0.00 0.10 0.00 0.00 34.13 31.25 2cr3 s GLU 45 CO 0.03 0.46 0.51 -1.54 0.02 0.00 0.00 175.26 174.75 2cr3 s SER 46 N -3.14 0.26 0.36 -0.19 1.04 -0.24 -4.92 113.70 106.87 2cr3 s SER 46 Ca 0.37 -1.15 0.30 0.00 0.48 0.00 0.00 55.95 55.96 2cr3 s SER 46 Cb -0.11 0.64 1.18 0.00 0.10 0.00 0.00 66.02 67.83 2cr3 s SER 46 CO 0.29 -1.26 1.14 -3.20 0.98 0.00 0.00 173.24 171.18 2cr3 n ASN 47 N -0.85 0.08 -0.09 7.02 2.85 -1.26 -1.32 115.26 121.69 2cr3 n ASN 47 Ca -0.02 0.87 -0.09 0.00 -0.11 0.00 0.00 54.58 55.23 2cr3 n ASN 47 Cb 0.62 -0.43 -0.03 0.00 1.24 0.00 0.00 39.78 41.18 2cr3 n ASN 47 CO 0.00 0.00 0.00 0.54 -2.11 0.00 0.00 177.26 175.69 2cr3 n ARG 48 N -3.76 0.52 -1.94 1.20 1.74 -1.26 -4.85 116.66 108.30 2cr3 n ARG 48 Ca 0.31 0.21 -0.39 0.00 -0.77 0.00 0.00 57.85 57.21 2cr3 n ARG 48 Cb 1.31 -1.41 0.01 0.00 -1.02 0.00 0.00 32.46 31.35 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 -2.85 2.38 -0.13 0.55 2.01 -0.43 -2.11 115.64 115.06 2cr3 s THR 49 Ca -0.28 0.32 -0.05 0.00 0.31 0.00 0.00 61.69 62.00 2cr3 s THR 49 Cb 0.04 -3.18 0.06 0.00 0.01 0.00 0.00 72.50 69.43 2cr3 s THR 49 CO 0.42 0.04 0.25 -0.60 -0.69 0.00 0.00 174.62 174.04 2cr3 s ARG 50 N -2.46 0.14 -0.42 4.92 6.06 0.54 -1.08 118.95 126.66 2cr3 s ARG 50 Ca 0.61 0.71 -0.08 0.00 -2.50 0.00 0.00 55.73 54.47 2cr3 s ARG 50 Cb -0.40 -0.10 0.09 0.00 0.06 0.00 0.00 34.95 34.60 2cr3 s ARG 50 CO 0.50 -0.31 0.26 0.42 -2.50 0.00 0.00 175.30 173.67 2cr3 s ILE 51 N 2.41 4.06 -1.61 4.11 1.01 -1.26 0.37 121.20 130.28 2cr3 s ILE 51 Ca 0.02 -1.54 0.08 0.00 0.00 0.00 0.00 60.65 59.21 2cr3 s ILE 51 Cb -0.12 -3.54 0.28 0.00 0.01 0.00 0.00 42.46 39.08 2cr3 s ILE 51 CO -0.08 -0.56 1.15 0.35 0.00 0.00 0.00 174.94 175.80 2cr3 n THR 52 N 4.86 0.60 0.00 2.92 -2.24 -0.26 -4.93 114.28 115.23 2cr3 n THR 52 Ca -0.09 -0.44 0.00 0.00 -2.27 0.00 0.00 64.05 61.25 2cr3 n THR 52 Cb 0.42 0.02 0.00 0.00 -2.10 0.00 0.00 70.33 68.67 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 0.75 2.24 0.22 3.38 0.00 -1.26 -4.55 105.19 105.97 2cr3 n GLY 53 Ca 0.10 -0.71 0.03 0.00 0.00 0.00 0.00 46.02 45.44 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 0.09 -3.86 1.61 0.28 -1.26 -4.77 120.64 112.73 2cr3 n GLU 54 Ca 0.00 -0.92 -0.21 0.00 -0.16 0.00 0.00 57.16 55.87 2cr3 n GLU 54 Cb 0.00 -1.10 -0.17 0.00 1.43 0.00 0.00 31.44 31.59 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 -0.50 0.49 -0.04 3.44 2.02 -1.26 0.91 118.70 123.75 2cr3 s GLU 55 Ca 0.07 0.10 -0.02 0.00 0.02 0.00 0.00 54.97 55.14 2cr3 s GLU 55 Cb 0.05 -0.78 -0.04 0.00 0.10 0.00 0.00 34.13 33.46 2cr3 s GLU 55 CO 0.07 -0.23 0.09 0.08 0.02 0.00 0.00 175.26 175.29 2cr3 s VAL 56 N 1.60 4.88 -0.09 2.63 1.01 -1.16 -1.11 120.40 128.16 2cr3 s VAL 56 Ca -0.01 -0.25 -0.03 0.00 0.00 0.00 0.00 61.98 61.69 2cr3 s VAL 56 Cb -0.13 -3.19 0.05 0.00 0.00 0.00 0.00 36.38 33.11 2cr3 s VAL 56 CO -0.03 0.43 0.13 -0.70 0.00 0.00 0.00 175.10 174.94 2cr3 s GLU 57 N -1.50 0.02 -0.20 2.72 2.12 0.16 -0.58 118.70 121.44 2cr3 s GLU 57 Ca 0.21 0.42 0.01 0.00 0.36 0.00 0.00 54.97 55.97 2cr3 s GLU 57 Cb -0.12 -0.58 0.04 0.00 0.26 0.00 0.00 34.13 33.73 2cr3 s GLU 57 CO 0.11 -0.38 -0.14 0.08 -0.54 0.00 0.00 175.26 174.39 2cr3 s VAL 58 N 2.25 1.89 0.39 3.70 1.01 0.66 0.20 120.40 130.50 2cr3 s VAL 58 Ca 0.04 -1.08 -0.23 0.00 0.00 0.00 0.00 61.98 60.71 2cr3 s VAL 58 Cb -0.13 -1.86 -0.10 0.00 0.00 0.00 0.00 36.38 34.29 2cr3 s VAL 58 CO -0.06 0.28 0.97 -1.10 0.00 0.00 0.00 175.10 175.19 2cr3 s GLN 59 N 1.31 4.31 -1.53 2.72 -0.21 -0.89 -0.67 119.66 124.69 2cr3 s GLN 59 Ca -0.00 1.26 -0.10 0.00 0.02 0.00 0.00 55.36 56.54 2cr3 s GLN 59 Cb -0.16 -2.43 0.08 0.00 1.00 0.00 0.00 33.01 31.50 2cr3 s GLN 59 CO -0.09 0.03 0.75 -3.47 -2.12 0.00 0.00 175.29 170.39 2cr3 n ASP 60 N -0.19 -2.83 -3.96 5.90 2.03 -0.13 -4.74 116.55 112.63 2cr3 n ASP 60 Ca 0.05 -0.91 -0.36 0.00 0.52 0.00 0.00 54.79 54.09 2cr3 n ASP 60 Cb 0.52 -3.35 0.04 0.00 -0.72 0.00 0.00 41.12 37.60 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 -2.84 -5.56 -4.03 1.67 3.41 0.58 -3.81 113.62 103.04 2cr3 n SER 61 Ca -0.07 0.15 -0.08 0.00 -0.26 0.00 0.00 58.87 58.61 2cr3 n SER 61 Cb 0.57 -0.72 -0.09 0.00 -0.26 0.00 0.00 64.21 63.72 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 -1.98 0.16 -2.00 -3.33 -7.23 -1.26 -0.52 120.40 104.24 2cr3 s VAL 62 Ca 0.39 -1.62 0.12 0.00 -1.81 0.00 0.00 61.98 59.06 2cr3 s VAL 62 Cb -0.14 -1.60 0.33 0.00 0.56 0.00 0.00 36.38 35.53 2cr3 s VAL 62 CO 0.80 -0.74 1.12 -0.81 -0.31 0.00 0.00 175.10 175.16 2cr3 n PRO 63 N -0.00 0.49 -0.04 4.82 -0.04 -1.22 -2.12 135.00 136.89 2cr3 n PRO 63 Ca -0.12 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.36 2cr3 n PRO 63 Cb 0.62 -1.37 -0.14 0.00 -0.04 0.00 0.00 33.50 32.57 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 -0.87 2.23 0.13 0.55 0.00 -1.26 -4.36 120.51 116.92 2cr3 n ALA 64 Ca 0.09 -0.75 0.07 0.00 0.00 0.00 0.00 53.44 52.85 2cr3 n ALA 64 Cb 0.04 -0.43 0.03 0.00 0.00 0.00 0.00 19.45 19.10 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 -2.03 0.00 3.32 -1.83 -3.47 116.42 112.41 2cr3 h ASP 65 Ca -0.20 0.00 -0.25 0.00 0.02 0.00 0.00 57.03 56.60 2cr3 h ASP 65 Cb 1.38 0.00 0.14 0.00 0.22 0.00 0.00 39.33 41.07 2cr3 h ASP 65 CO 0.01 0.24 -0.35 -1.54 -1.72 0.00 0.00 179.24 175.88 2cr3 n SER 66 N -2.97 -3.02 0.00 6.45 3.41 -1.19 -4.94 113.62 111.36 2cr3 n SER 66 Ca -0.00 -0.39 0.00 0.00 -0.26 0.00 0.00 58.87 58.21 2cr3 n SER 66 Cb 0.65 -0.79 0.00 0.00 -0.26 0.00 0.00 64.21 63.81 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 2.39 0.90 3.12 5.00 0.00 -1.15 -4.99 105.19 110.46 2cr3 n GLY 67 Ca 0.06 -1.84 -0.36 0.00 0.00 0.00 0.00 46.02 43.88 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 5.04 0.29 0.99 2.96 -1.26 -1.14 118.68 125.56 2cr3 s LEU 68 Ca 0.00 -1.95 -0.24 0.00 -0.22 0.00 0.00 54.13 51.73 2cr3 s LEU 68 Cb 0.00 -1.80 -0.09 0.00 0.50 0.00 0.00 46.19 44.80 2cr3 s LEU 68 CO 0.00 -0.49 0.87 -0.31 -1.32 0.00 0.00 176.35 175.10 2cr3 s TYR 69 N 1.13 3.68 -0.06 5.38 1.51 -0.70 -0.80 117.35 127.49 2cr3 s TYR 69 Ca 0.07 1.66 -0.02 0.00 -1.01 0.00 0.00 57.07 57.76 2cr3 s TYR 69 Cb -0.22 -2.83 0.03 0.00 -0.11 0.00 0.00 41.96 38.84 2cr3 s TYR 69 CO -0.04 0.25 0.06 0.00 -1.11 0.00 0.00 175.55 174.71 2cr3 s ALA 70 N -1.59 0.28 -0.23 3.71 0.00 -0.27 -0.08 121.76 123.58 2cr3 s ALA 70 Ca 0.48 0.10 -0.10 0.00 0.00 0.00 0.00 51.96 52.44 2cr3 s ALA 70 Cb -0.18 -0.69 -0.05 0.00 0.00 0.00 0.00 23.12 22.20 2cr3 s ALA 70 CO 0.23 -0.60 0.14 0.00 0.00 0.00 0.00 175.76 175.53 2cr3 s VAL 72 N 0.97 2.68 -0.20 0.00 1.01 0.84 -1.16 120.40 124.54 2cr3 s VAL 72 Ca 0.07 -0.74 -0.10 0.00 0.00 0.00 0.00 61.98 61.22 2cr3 s VAL 72 Cb -0.13 -2.18 -0.05 0.00 0.00 0.00 0.00 36.38 34.02 2cr3 s VAL 72 CO 0.04 0.48 0.12 0.42 0.00 0.00 0.00 175.10 176.16 2cr3 s THR 73 N 1.38 5.33 -0.30 3.92 -4.23 -1.11 0.13 115.64 120.76 2cr3 s THR 73 Ca 0.05 0.16 -0.20 0.00 -1.18 0.00 0.00 61.69 60.53 2cr3 s THR 73 Cb -0.14 -3.43 -0.01 0.00 1.34 0.00 0.00 72.50 70.26 2cr3 s THR 73 CO -0.08 0.44 0.61 -0.44 -0.54 0.00 0.00 174.62 174.61 2cr3 s SER 74 N 0.35 6.49 0.15 3.99 0.01 -0.86 -2.98 113.70 120.85 2cr3 s SER 74 Ca 0.07 0.46 0.08 0.00 1.31 0.00 0.00 55.95 57.86 2cr3 s SER 74 Cb -0.11 -2.32 -0.04 0.00 0.21 0.00 0.00 66.02 63.75 2cr3 s SER 74 CO -0.02 -0.45 -0.17 -0.94 0.41 0.00 0.00 173.24 172.08 2cr3 s SER 75 N 1.61 2.43 0.00 2.44 1.04 -0.70 -0.22 113.70 120.30 2cr3 s SER 75 Ca 0.25 -0.83 0.11 0.00 0.48 0.00 0.00 55.95 55.96 2cr3 s SER 75 Cb -0.15 -0.13 0.68 0.00 0.10 0.00 0.00 66.02 66.53 2cr3 s SER 75 CO 0.11 -0.07 1.12 -0.81 0.98 0.00 0.00 173.24 174.57 2cr3 n PRO 76 N 0.43 0.49 0.00 4.02 -0.04 -1.26 -1.85 135.00 136.79 2cr3 n PRO 76 Ca -0.14 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.32 2cr3 n PRO 76 Cb 0.57 -1.37 -0.00 0.00 -0.04 0.00 0.00 33.50 32.66 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 -0.87 0.22 0.00 3.54 2.88 -1.26 -5.11 113.62 113.02 2cr3 n SER 77 Ca 0.09 -0.61 0.00 0.00 -1.33 0.00 0.00 58.87 57.02 2cr3 n SER 77 Cb 0.04 0.80 0.00 0.00 -0.75 0.00 0.00 64.21 64.29 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 0.80 -0.40 3.48 0.46 0.00 -0.77 -5.12 105.19 103.64 2cr3 n GLY 78 Ca 0.00 -0.56 0.01 0.00 0.00 0.00 0.00 46.02 45.47 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 -4.00 -1.04 0.63 1.61 1.04 -1.26 -1.73 113.70 108.95 2cr3 s SER 79 Ca 0.00 1.23 -0.01 0.00 0.48 0.00 0.00 55.95 57.65 2cr3 s SER 79 Cb 0.00 2.10 0.07 0.00 0.10 0.00 0.00 66.02 68.29 2cr3 s SER 79 CO 0.00 -0.20 0.89 -0.62 0.98 0.00 0.00 173.24 174.29 2cr3 s ASP 80 N 2.80 4.87 -0.16 7.02 2.15 -1.16 -4.93 116.67 127.27 2cr3 s ASP 80 Ca -0.00 -0.08 -0.14 0.00 0.43 0.00 0.00 52.55 52.76 2cr3 s ASP 80 Cb -0.11 -0.59 0.04 0.00 -0.30 0.00 0.00 42.92 41.96 2cr3 s ASP 80 CO -0.19 -1.47 0.41 -0.89 -0.17 0.00 0.00 175.17 172.87 2cr3 s THR 81 N -2.97 -0.00 -0.09 1.71 2.01 -1.26 -2.76 115.64 112.28 2cr3 s THR 81 Ca 0.61 0.01 -0.00 0.00 0.31 0.00 0.00 61.69 62.62 2cr3 s THR 81 Cb -0.09 -0.58 0.02 0.00 0.01 0.00 0.00 72.50 71.87 2cr3 s THR 81 CO 0.41 0.00 -0.06 -0.89 -0.69 0.00 0.00 174.62 173.40 2cr3 s THR 82 N 0.35 0.83 0.30 -0.82 2.01 -0.31 -4.94 115.64 113.06 2cr3 s THR 82 Ca -0.01 -0.18 -0.03 0.00 0.31 0.00 0.00 61.69 61.78 2cr3 s THR 82 Cb -0.03 -0.88 -0.04 0.00 0.01 0.00 0.00 72.50 71.55 2cr3 s THR 82 CO -0.01 0.33 0.53 -0.31 -0.69 0.00 0.00 174.62 174.47 2cr3 s TYR 83 N 1.64 3.49 -0.24 4.92 2.02 -1.24 -0.83 117.35 127.10 2cr3 s TYR 83 Ca 0.02 0.52 -0.02 0.00 -0.37 0.00 0.00 57.07 57.22 2cr3 s TYR 83 Cb -0.13 -2.01 0.12 0.00 -0.40 0.00 0.00 41.96 39.54 2cr3 s TYR 83 CO -0.06 0.18 0.31 -0.06 -1.57 0.00 0.00 175.55 174.35 2cr3 s PHE 84 N -2.13 -0.59 -0.49 2.71 0.40 0.88 -2.09 117.98 116.67 2cr3 s PHE 84 Ca 0.42 0.40 -0.29 0.00 -0.60 0.00 0.00 56.93 56.86 2cr3 s PHE 84 Cb -0.10 -0.21 0.03 0.00 0.51 0.00 0.00 43.02 43.24 2cr3 s PHE 84 CO 0.32 -0.74 1.18 0.45 0.70 0.00 0.00 175.22 177.13 2cr3 s SER 85 N 2.44 6.56 0.05 1.36 0.15 0.27 -1.72 113.70 122.81 2cr3 s SER 85 Ca 0.10 0.44 0.03 0.00 0.70 0.00 0.00 55.95 57.22 2cr3 s SER 85 Cb -0.15 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.57 2cr3 s SER 85 CO -0.19 -1.32 0.04 -0.69 1.20 0.00 0.00 173.24 172.28 2cr3 s VAL 86 N 4.68 4.35 -0.26 4.45 1.01 -0.30 0.16 120.40 134.51 2cr3 s VAL 86 Ca 0.49 -0.74 -0.02 0.00 0.00 0.00 0.00 61.98 61.72 2cr3 s VAL 86 Cb -0.08 -3.04 0.13 0.00 0.00 0.00 0.00 36.38 33.38 2cr3 s VAL 86 CO 0.31 0.21 0.31 0.21 0.00 0.00 0.00 175.10 176.14 2cr3 s ASN 87 N -2.10 1.09 -0.33 3.32 2.47 -1.19 -2.91 114.94 115.29 2cr3 s ASN 87 Ca 0.25 -0.33 -0.12 0.00 0.42 0.00 0.00 52.86 53.08 2cr3 s ASN 87 Cb -0.12 0.70 -0.02 0.00 -1.45 0.00 0.00 41.25 40.36 2cr3 s ASN 87 CO 0.17 -0.35 0.22 -0.69 -3.72 0.00 0.00 177.10 172.73 2cr3 s VAL 88 N 2.42 5.13 -0.19 -5.21 1.01 -1.26 -0.29 120.40 122.01 2cr3 s VAL 88 Ca 0.10 -0.24 -0.24 0.00 0.00 0.00 0.00 61.98 61.59 2cr3 s VAL 88 Cb -0.15 -3.62 0.06 0.00 0.00 0.00 0.00 36.38 32.68 2cr3 s VAL 88 CO -0.23 0.02 0.65 -0.55 0.00 0.00 0.00 175.10 174.99 2cr3 s SER 89 N 1.70 -0.66 0.57 3.32 0.15 0.11 -3.43 113.70 115.46 2cr3 s SER 89 Ca 0.06 1.14 0.29 0.00 0.70 0.00 0.00 55.95 58.14 2cr3 s SER 89 Cb -0.17 1.13 1.69 0.00 -1.71 0.00 0.00 66.02 66.96 2cr3 s SER 89 CO 0.10 -0.32 2.19 -2.24 1.20 0.00 0.00 173.24 174.16 2cr3 h ASP 90 N 4.60 0.00 -3.31 5.45 2.03 -1.91 -3.33 116.42 119.95 2cr3 h ASP 90 Ca -0.28 0.00 -0.59 0.00 -0.73 0.00 0.00 57.03 55.43 2cr3 h ASP 90 Cb 1.16 0.00 -0.08 0.00 -0.83 0.00 0.00 39.33 39.58 2cr3 h ASP 90 CO 0.17 0.05 0.40 0.00 -1.03 0.00 0.00 179.24 178.82 2cr3 s ALA 91 N -4.44 3.60 0.15 4.15 0.00 -1.26 -4.99 121.76 118.98 2cr3 s ALA 91 Ca -0.04 -0.11 0.11 0.00 0.00 0.00 0.00 51.96 51.91 2cr3 s ALA 91 Cb 0.14 -3.23 -0.04 0.00 0.00 0.00 0.00 23.12 20.00 2cr3 s ALA 91 CO 0.56 -0.80 -0.25 -0.51 0.00 0.00 0.00 175.76 174.76 2cr3 s LEU 92 N 2.53 2.37 0.54 0.00 1.02 -1.26 -5.02 118.68 118.86 2cr3 s LEU 92 Ca 0.35 -0.80 0.34 0.00 0.02 0.00 0.00 54.13 54.03 2cr3 s LEU 92 Cb -0.16 -1.13 1.39 0.00 0.02 0.00 0.00 46.19 46.31 2cr3 s LEU 92 CO 0.09 0.13 1.98 1.55 0.02 0.00 0.00 176.35 180.12 2cr3 h PRO 93 N 3.58 0.00 -5.60 1.29 0.13 -1.98 -3.46 132.00 125.97 2cr3 h PRO 93 Ca -0.48 0.00 -0.76 0.00 -0.87 0.00 0.00 66.00 63.89 2cr3 h PRO 93 Cb 1.19 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.36 2cr3 h PRO 93 CO 0.43 0.00 0.21 0.45 -0.23 0.00 0.00 178.00 178.86 2cr3 n SER 94 N -3.04 0.28 -4.59 1.44 2.88 -1.26 -4.66 113.62 104.67 2cr3 n SER 94 Ca 0.01 1.09 -0.53 0.00 -1.33 0.00 0.00 58.87 58.10 2cr3 n SER 94 Cb 0.29 -0.85 -0.07 0.00 -0.75 0.00 0.00 64.21 62.83 2cr3 n SER 94 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr3 n GLY 95 N 2.00 0.81 1.48 0.46 0.00 -1.26 -4.94 105.19 103.74 2cr3 n GLY 95 Ca 0.21 0.93 -0.13 0.00 0.00 0.00 0.00 46.02 47.03 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 6.80 -1.92 0.01 1.61 -0.04 -1.26 -5.06 135.00 135.13 2cr3 n PRO 96 Ca 0.32 -0.74 -0.02 0.00 -0.04 0.00 0.00 63.50 63.03 2cr3 n PRO 96 Cb 0.19 -0.69 -0.01 0.00 -0.04 0.00 0.00 33.50 32.96 2cr3 n PRO 96 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 n SER 97 N -3.79 0.93 -4.81 3.54 2.88 -1.26 -5.05 113.62 106.06 2cr3 n SER 97 Ca 0.06 0.13 -0.34 0.00 -1.33 0.00 0.00 58.87 57.40 2cr3 n SER 97 Cb 0.25 -0.35 -0.06 0.00 -0.75 0.00 0.00 64.21 63.30 2cr3 n SER 97 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 2cr3 s SER 98 N -5.62 6.85 0.00 -3.46 1.04 -1.26 -5.36 113.70 105.90 2cr3 s SER 98 Ca -0.05 1.76 0.25 0.00 0.48 0.00 0.00 55.95 58.38 2cr3 s SER 98 Cb 0.01 -2.55 0.35 0.00 0.10 0.00 0.00 66.02 63.92 2cr3 s SER 98 CO 0.07 -0.42 1.35 0.61 0.98 0.00 0.00 173.24 175.83