#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 6.83 -0.28 1.61 0.01 -1.26 -5.08 113.70 115.53 2cr3 s SER 2 Ca 0.00 1.05 -0.20 0.00 1.31 0.00 0.00 55.95 58.12 2cr3 s SER 2 Cb 0.00 -2.28 0.08 0.00 0.21 0.00 0.00 66.02 64.03 2cr3 s SER 2 CO 0.00 0.14 0.75 -0.44 0.41 0.00 0.00 173.24 174.10 2cr3 s SER 3 N -1.63 -0.81 0.00 2.44 0.01 -1.26 -5.03 113.70 107.42 2cr3 s SER 3 Ca 0.36 1.40 0.00 0.00 1.31 0.00 0.00 55.95 59.01 2cr3 s SER 3 Cb -0.15 1.37 0.00 0.00 0.21 0.00 0.00 66.02 67.45 2cr3 s SER 3 CO 0.19 -0.23 0.00 0.61 0.41 0.00 0.00 173.24 174.22 2cr3 n GLY 4 N 3.58 1.35 3.45 3.44 0.00 -1.26 -4.50 105.19 111.25 2cr3 n GLY 4 Ca -0.17 0.35 -0.44 0.00 0.00 0.00 0.00 46.02 45.76 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 -4.00 6.90 -0.15 1.61 1.04 -1.26 -4.79 113.70 113.04 2cr3 s SER 5 Ca 0.00 -2.64 -0.27 0.00 0.48 0.00 0.00 55.95 53.52 2cr3 s SER 5 Cb 0.00 -2.39 -0.25 0.00 0.10 0.00 0.00 66.02 63.49 2cr3 s SER 5 CO 0.00 -0.85 0.65 0.77 0.98 0.00 0.00 173.24 174.80 2cr3 h SER 6 N 7.81 0.00 0.00 7.02 4.64 -1.96 -3.49 113.55 127.56 2cr3 h SER 6 Ca 0.24 -0.90 0.00 0.00 -0.47 0.00 0.00 61.79 60.67 2cr3 h SER 6 Cb 0.94 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.03 2cr3 h SER 6 CO 1.17 1.10 0.00 0.61 -0.87 0.00 0.00 176.83 178.84 2cr3 n GLY 7 N 1.57 0.10 3.26 -0.77 0.00 -1.26 -5.05 105.19 103.04 2cr3 n GLY 7 Ca -0.15 -0.57 -0.15 0.00 0.00 0.00 0.00 46.02 45.15 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 0.00 0.00 -0.65 1.61 1.01 -1.26 -5.11 120.40 116.00 2cr3 s VAL 8 Ca 0.00 -1.97 -0.17 0.00 0.00 0.00 0.00 61.98 59.84 2cr3 s VAL 8 Cb 0.00 -2.50 0.14 0.00 0.00 0.00 0.00 36.38 34.02 2cr3 s VAL 8 CO 0.00 0.00 0.68 -1.83 0.00 0.00 0.00 175.10 173.95 2cr3 s GLU 9 N -3.81 3.18 -0.85 2.72 -1.05 -1.26 -5.00 118.70 112.62 2cr3 s GLU 9 Ca 0.39 -1.71 -0.19 0.00 -0.15 0.00 0.00 54.97 53.31 2cr3 s GLU 9 Cb 0.05 -4.36 0.13 0.00 -0.44 0.00 0.00 34.13 29.51 2cr3 s GLU 9 CO 0.19 -1.44 1.02 0.08 0.95 0.00 0.00 175.26 176.06 2cr3 s VAL 10 N 1.81 4.79 -0.21 1.83 1.01 -1.26 -3.83 120.40 124.54 2cr3 s VAL 10 Ca 0.11 -1.47 -0.28 0.00 0.00 0.00 0.00 61.98 60.34 2cr3 s VAL 10 Cb -0.22 -4.70 -0.05 0.00 0.00 0.00 0.00 36.38 31.41 2cr3 s VAL 10 CO 0.01 -1.41 2.10 -0.70 0.00 0.00 0.00 175.10 175.11 2cr3 s GLU 11 N 2.55 3.28 0.41 2.72 2.12 -0.98 -4.64 118.70 124.17 2cr3 s GLU 11 Ca 0.27 1.97 -0.21 0.00 0.36 0.00 0.00 54.97 57.36 2cr3 s GLU 11 Cb -0.09 -4.31 -0.11 0.00 0.26 0.00 0.00 34.13 29.88 2cr3 s GLU 11 CO -0.05 -1.93 0.94 0.45 -0.54 0.00 0.00 175.26 174.13 2cr3 s SER 12 N 7.41 6.97 0.10 -1.70 0.15 -1.26 0.58 113.70 125.94 2cr3 s SER 12 Ca 0.95 1.68 -0.06 0.00 0.70 0.00 0.00 55.95 59.22 2cr3 s SER 12 Cb -0.32 -2.53 -0.01 0.00 -1.71 0.00 0.00 66.02 61.44 2cr3 s SER 12 CO 0.35 -0.32 0.15 -0.36 1.20 0.00 0.00 173.24 174.26 2cr3 s PHE 13 N -2.11 0.35 -0.18 3.44 0.40 0.45 -4.84 117.98 115.50 2cr3 s PHE 13 Ca 0.60 -0.79 -0.09 0.00 -0.60 0.00 0.00 56.93 56.06 2cr3 s PHE 13 Cb -0.10 -0.17 0.06 0.00 0.51 0.00 0.00 43.02 43.32 2cr3 s PHE 13 CO 0.14 -0.54 0.42 -1.17 0.70 0.00 0.00 175.22 174.77 2cr3 s LEU 14 N -2.91 -0.21 0.00 -0.37 1.98 -1.26 -3.22 118.68 112.68 2cr3 s LEU 14 Ca 0.10 0.93 -0.01 0.00 -2.89 0.00 0.00 54.13 52.26 2cr3 s LEU 14 Cb 0.05 1.38 0.01 0.00 0.66 0.00 0.00 46.19 48.29 2cr3 s LEU 14 CO -0.07 -0.20 0.26 1.33 -1.89 0.00 0.00 176.35 175.77 2cr3 n VAL 15 N 4.44 0.00 -4.40 1.68 0.24 0.64 -4.95 118.33 115.98 2cr3 n VAL 15 Ca -0.21 -0.91 -0.20 0.00 -2.04 0.00 0.00 64.34 60.98 2cr3 n VAL 15 Cb 0.54 0.57 -0.10 0.00 -1.47 0.00 0.00 33.84 33.38 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 -3.97 1.79 -0.81 6.34 -3.43 -1.26 0.13 115.29 114.08 2cr3 s HIS 16 Ca 0.15 -1.06 -0.25 0.00 -0.80 0.00 0.00 55.06 53.09 2cr3 s HIS 16 Cb -0.01 -1.12 -0.04 0.00 -1.43 0.00 0.00 32.58 29.98 2cr3 s HIS 16 CO 0.11 -0.15 1.92 -1.25 -2.00 0.00 0.00 174.74 173.37 2cr3 s PRO 17 N -3.94 2.58 0.00 -0.38 0.04 -1.26 -2.24 135.00 129.80 2cr3 s PRO 17 Ca 0.37 -0.01 0.00 0.00 0.04 0.00 0.00 61.00 61.39 2cr3 s PRO 17 Cb 0.08 -4.85 0.00 0.00 0.04 0.00 0.00 34.50 29.77 2cr3 s PRO 17 CO 0.15 -3.18 0.00 0.41 0.04 0.00 0.00 177.00 174.42 2cr3 n GLY 18 N 6.50 0.49 1.79 0.56 0.00 0.95 -4.92 105.19 110.56 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 0.27 -4.23 1.61 8.00 -0.95 -3.90 116.55 117.36 2cr3 n ASP 19 Ca 0.00 -1.34 -0.37 0.00 0.71 0.00 0.00 54.79 53.78 2cr3 n ASP 19 Cb 0.00 -0.40 -0.12 0.00 -0.02 0.00 0.00 41.12 40.58 2cr3 n ASP 19 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 2cr3 s LEU 20 N 0.00 4.58 -0.60 0.64 2.96 -1.26 -0.03 118.68 124.97 2cr3 s LEU 20 Ca 0.33 -1.40 -0.28 0.00 -0.22 0.00 0.00 54.13 52.56 2cr3 s LEU 20 Cb -0.01 -1.86 0.03 0.00 0.50 0.00 0.00 46.19 44.85 2cr3 s LEU 20 CO 0.23 -0.40 1.18 -0.22 -1.32 0.00 0.00 176.35 175.82 2cr3 s LEU 21 N 1.33 3.49 -0.08 -0.68 2.96 0.38 -4.87 118.68 121.21 2cr3 s LEU 21 Ca 0.00 -0.01 0.01 0.00 -0.22 0.00 0.00 54.13 53.91 2cr3 s LEU 21 Cb -0.21 -3.05 -0.02 0.00 0.50 0.00 0.00 46.19 43.40 2cr3 s LEU 21 CO 0.01 -1.50 -0.11 -1.10 -1.32 0.00 0.00 176.35 172.33 2cr3 s GLN 22 N 4.94 2.86 0.32 1.98 -0.21 -1.26 -0.24 119.66 128.06 2cr3 s GLN 22 Ca 0.41 -0.63 0.03 0.00 0.02 0.00 0.00 55.36 55.18 2cr3 s GLN 22 Cb -0.08 -2.54 -0.04 0.00 1.00 0.00 0.00 33.01 31.35 2cr3 s GLN 22 CO 0.23 0.52 0.12 -0.51 -2.12 0.00 0.00 175.29 173.53 2cr3 s LEU 23 N -0.43 1.84 -0.06 2.90 1.43 0.12 -4.97 118.68 119.51 2cr3 s LEU 23 Ca 0.06 -1.51 -0.13 0.00 -1.03 0.00 0.00 54.13 51.51 2cr3 s LEU 23 Cb -0.12 -0.02 0.03 0.00 0.03 0.00 0.00 46.19 46.10 2cr3 s LEU 23 CO 0.02 -0.81 0.32 -0.60 0.23 0.00 0.00 176.35 175.51 2cr3 s ARG 24 N -3.85 0.55 -0.15 1.70 3.52 -1.26 -2.87 118.95 116.59 2cr3 s ARG 24 Ca 0.34 0.08 0.01 0.00 -0.13 0.00 0.00 55.73 56.03 2cr3 s ARG 24 Cb 0.06 0.25 0.00 0.00 -1.56 0.00 0.00 34.95 33.70 2cr3 s ARG 24 CO 0.16 -0.12 -0.18 0.00 -0.81 0.00 0.00 175.30 174.34 2cr3 s ARG 26 N 0.86 3.49 0.48 0.00 0.52 -1.26 -4.91 118.95 118.13 2cr3 s ARG 26 Ca -0.05 1.44 0.06 0.00 -0.52 0.00 0.00 55.73 56.66 2cr3 s ARG 26 Cb -0.15 -4.13 0.03 0.00 0.52 0.00 0.00 34.95 31.21 2cr3 s ARG 26 CO -0.02 -1.66 0.66 -0.51 0.02 0.00 0.00 175.30 173.79 2cr3 s LEU 27 N 6.23 3.48 0.00 2.53 1.43 -1.26 -4.99 118.68 126.11 2cr3 s LEU 27 Ca 0.75 -0.37 0.02 0.00 -1.03 0.00 0.00 54.13 53.50 2cr3 s LEU 27 Cb -0.22 -2.57 -0.01 0.00 0.03 0.00 0.00 46.19 43.42 2cr3 s LEU 27 CO 0.33 -0.96 0.06 0.54 0.23 0.00 0.00 176.35 176.55 2cr3 n ARG 28 N -2.05 0.75 0.00 1.70 1.74 -1.26 -5.03 116.66 112.51 2cr3 n ARG 28 Ca 0.09 -3.29 0.15 0.00 -0.77 0.00 0.00 57.85 54.02 2cr3 n ARG 28 Cb 0.59 1.29 0.67 0.00 -1.02 0.00 0.00 32.46 33.99 2cr3 n ARG 28 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 2cr3 n ASP 29 N -1.41 0.79 -0.01 0.55 9.92 -1.26 -3.72 116.55 121.41 2cr3 n ASP 29 Ca -0.13 -1.11 0.00 0.00 -0.53 0.00 0.00 54.79 53.02 2cr3 n ASP 29 Cb 0.58 -0.01 -0.02 0.00 -0.64 0.00 0.00 41.12 41.03 2cr3 n ASP 29 CO 0.00 0.00 0.00 0.47 0.13 0.00 0.00 177.20 177.80 2cr3 n ASP 30 N -0.48 4.33 -4.09 -2.24 8.00 -1.26 -5.06 116.55 115.75 2cr3 n ASP 30 Ca 0.19 0.00 -0.44 0.00 0.71 0.00 0.00 54.79 55.25 2cr3 n ASP 30 Cb 0.26 0.87 -0.03 0.00 -0.02 0.00 0.00 41.12 42.20 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 -1.84 1.80 -0.06 2.53 0.31 -1.24 -4.50 118.33 115.34 2cr3 n VAL 31 Ca -0.02 -0.47 -0.07 0.00 -0.01 0.00 0.00 64.34 63.77 2cr3 n VAL 31 Cb 0.32 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 33.19 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 0.95 0.83 -4.01 5.55 6.02 0.12 -4.95 117.38 121.88 2cr3 n GLN 32 Ca 0.16 0.05 -0.13 0.00 -0.01 0.00 0.00 57.00 57.08 2cr3 n GLN 32 Cb 0.24 -1.24 -0.03 0.00 1.02 0.00 0.00 30.24 30.23 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 -4.92 0.56 -0.00 1.08 0.15 -1.20 -4.98 113.70 104.39 2cr3 s SER 33 Ca -0.13 -1.33 0.01 0.00 0.70 0.00 0.00 55.95 55.20 2cr3 s SER 33 Cb 0.04 0.69 -0.00 0.00 -1.71 0.00 0.00 66.02 65.04 2cr3 s SER 33 CO 0.30 -1.36 -0.05 -0.63 1.20 0.00 0.00 173.24 172.71 2cr3 s ILE 34 N -3.05 0.36 -0.29 6.45 1.01 -1.26 -2.02 121.20 122.40 2cr3 s ILE 34 Ca 0.26 -0.23 0.02 0.00 0.00 0.00 0.00 60.65 60.70 2cr3 s ILE 34 Cb -0.01 -0.32 0.08 0.00 0.01 0.00 0.00 42.46 42.22 2cr3 s ILE 34 CO 0.17 0.08 -0.00 0.21 0.00 0.00 0.00 174.94 175.39 2cr3 s ASN 35 N -0.17 4.38 0.12 3.58 2.47 0.30 -4.92 114.94 120.69 2cr3 s ASN 35 Ca 0.01 -1.68 -0.30 0.00 0.42 0.00 0.00 52.86 51.31 2cr3 s ASN 35 Cb -0.02 -1.40 -0.06 0.00 -1.45 0.00 0.00 41.25 38.32 2cr3 s ASN 35 CO -0.00 -0.31 1.00 0.26 -3.72 0.00 0.00 177.10 174.33 2cr3 s TRP 36 N 1.16 3.75 0.18 0.43 0.52 -1.26 -0.13 118.94 123.58 2cr3 s TRP 36 Ca 0.02 1.74 0.03 0.00 0.02 0.00 0.00 56.10 57.92 2cr3 s TRP 36 Cb -0.19 -3.11 -0.05 0.00 -1.15 0.00 0.00 33.47 28.97 2cr3 s TRP 36 CO -0.09 -0.02 -0.04 -0.51 0.02 0.00 0.00 176.95 176.31 2cr3 s LEU 37 N -0.02 2.33 -0.22 2.99 1.43 0.22 -0.62 118.68 124.78 2cr3 s LEU 37 Ca 0.48 -1.11 -0.05 0.00 -1.03 0.00 0.00 54.13 52.42 2cr3 s LEU 37 Cb -0.25 -0.24 0.11 0.00 0.03 0.00 0.00 46.19 45.85 2cr3 s LEU 37 CO 0.31 -0.45 0.41 -0.60 0.23 0.00 0.00 176.35 176.25 2cr3 s ARG 38 N -3.83 0.35 -1.68 1.70 3.52 0.14 -0.93 118.95 118.23 2cr3 s ARG 38 Ca 0.22 0.82 0.00 0.00 -0.13 0.00 0.00 55.73 56.64 2cr3 s ARG 38 Cb 0.04 0.00 0.00 0.00 -1.56 0.00 0.00 34.95 33.44 2cr3 s ARG 38 CO 0.04 -0.44 0.00 -3.47 -0.81 0.00 0.00 175.30 170.62 2cr3 n ASP 39 N 5.38 -5.21 -0.60 -2.12 2.03 -0.24 -2.66 116.55 113.13 2cr3 n ASP 39 Ca -0.06 0.15 0.00 0.00 0.52 0.00 0.00 54.79 55.40 2cr3 n ASP 39 Cb 0.50 -4.29 0.00 0.00 -0.72 0.00 0.00 41.12 36.61 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 -0.92 0.77 3.59 0.27 0.00 -1.26 -5.04 105.19 102.60 2cr3 n GLY 40 Ca -0.20 -0.53 -0.14 0.00 0.00 0.00 0.00 46.02 45.15 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 -2.82 0.00 0.10 1.61 0.11 -1.09 -5.13 120.40 113.18 2cr3 s VAL 41 Ca 0.00 0.00 -0.36 0.00 -2.93 0.00 0.00 61.98 58.69 2cr3 s VAL 41 Cb 0.00 -1.00 -0.16 0.00 -1.53 0.00 0.00 36.38 33.69 2cr3 s VAL 41 CO 0.00 0.00 1.43 1.67 -3.33 0.00 0.00 175.10 174.87 2cr3 n GLN 42 N 1.86 1.49 -2.51 1.54 -0.06 -1.26 0.27 117.38 118.70 2cr3 n GLN 42 Ca -0.15 0.54 -0.33 0.00 -2.00 0.00 0.00 57.00 55.06 2cr3 n GLN 42 Cb 0.56 -2.22 -0.04 0.00 -4.06 0.00 0.00 30.24 24.48 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 0.70 3.72 0.11 1.69 2.96 0.21 -4.73 118.68 123.35 2cr3 s LEU 43 Ca 0.83 1.64 0.05 0.00 -0.22 0.00 0.00 54.13 56.43 2cr3 s LEU 43 Cb -0.86 -4.52 -0.04 0.00 0.50 0.00 0.00 46.19 41.27 2cr3 s LEU 43 CO 0.44 -0.56 -0.13 0.00 -1.32 0.00 0.00 176.35 174.78 2cr3 s ALA 44 N -2.45 1.37 0.22 5.97 0.00 -1.26 -4.93 121.76 120.68 2cr3 s ALA 44 Ca 0.61 -1.26 0.05 0.00 0.00 0.00 0.00 51.96 51.35 2cr3 s ALA 44 Cb -0.10 -0.04 -0.03 0.00 0.00 0.00 0.00 23.12 22.94 2cr3 s ALA 44 CO 0.25 0.05 0.32 -1.21 0.00 0.00 0.00 175.76 175.18 2cr3 s GLU 45 N -2.71 3.37 0.37 0.00 2.02 -1.26 -4.87 118.70 115.62 2cr3 s GLU 45 Ca 0.08 -0.76 -0.08 0.00 0.02 0.00 0.00 54.97 54.23 2cr3 s GLU 45 Cb -0.04 -2.87 0.03 0.00 0.10 0.00 0.00 34.13 31.36 2cr3 s GLU 45 CO 0.02 0.45 0.64 -1.13 0.02 0.00 0.00 175.26 175.26 2cr3 n SER 46 N -1.14 -1.83 -0.49 -0.19 3.41 -0.74 -4.92 113.62 107.72 2cr3 n SER 46 Ca -0.08 -2.74 0.41 0.00 -0.26 0.00 0.00 58.87 56.19 2cr3 n SER 46 Cb 0.56 3.19 0.73 0.00 -0.26 0.00 0.00 64.21 68.43 2cr3 n SER 46 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 175.04 173.75 2cr3 h ASN 47 N 1.97 0.11 0.00 4.04 -0.73 -2.00 -2.41 115.58 116.56 2cr3 h ASN 47 Ca -0.30 0.05 -0.26 0.00 1.87 0.00 0.00 56.30 57.66 2cr3 h ASN 47 Cb 1.21 0.04 -0.04 0.00 0.27 0.00 0.00 38.32 39.80 2cr3 h ASN 47 CO 0.40 -0.05 -1.85 0.54 -0.37 0.00 0.00 177.43 176.10 2cr3 n ARG 48 N -4.29 0.55 -2.01 6.67 1.74 -1.26 -4.89 116.66 113.18 2cr3 n ARG 48 Ca 0.35 0.23 -0.39 0.00 -0.77 0.00 0.00 57.85 57.27 2cr3 n ARG 48 Cb 1.53 -1.44 0.00 0.00 -1.02 0.00 0.00 32.46 31.53 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 -2.67 2.53 -0.21 0.55 2.01 -0.91 -2.19 115.64 114.75 2cr3 s THR 49 Ca -0.34 0.46 -0.04 0.00 0.31 0.00 0.00 61.69 62.09 2cr3 s THR 49 Cb 0.10 -3.27 0.10 0.00 0.01 0.00 0.00 72.50 69.44 2cr3 s THR 49 CO 0.45 0.06 0.25 -0.60 -0.69 0.00 0.00 174.62 174.10 2cr3 s ARG 50 N -2.34 0.22 -0.50 4.92 6.06 0.27 -1.79 118.95 125.79 2cr3 s ARG 50 Ca 0.59 0.29 -0.15 0.00 -2.50 0.00 0.00 55.73 53.96 2cr3 s ARG 50 Cb -0.39 -1.02 0.10 0.00 0.06 0.00 0.00 34.95 33.71 2cr3 s ARG 50 CO 0.49 -0.63 0.44 0.42 -2.50 0.00 0.00 175.30 173.51 2cr3 s ILE 51 N 2.37 5.11 -1.40 4.11 1.01 -1.26 -0.41 121.20 130.73 2cr3 s ILE 51 Ca 0.08 -1.33 0.05 0.00 0.00 0.00 0.00 60.65 59.44 2cr3 s ILE 51 Cb -0.15 -4.18 0.18 0.00 0.01 0.00 0.00 42.46 38.32 2cr3 s ILE 51 CO -0.13 -0.73 0.97 0.35 0.00 0.00 0.00 174.94 175.41 2cr3 n THR 52 N 5.19 0.47 0.00 2.92 -2.24 0.22 -4.90 114.28 115.94 2cr3 n THR 52 Ca -0.13 -0.30 0.00 0.00 -2.27 0.00 0.00 64.05 61.36 2cr3 n THR 52 Cb 0.42 -0.16 0.00 0.00 -2.10 0.00 0.00 70.33 68.48 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 0.47 2.73 0.04 3.38 0.00 -1.26 -4.47 105.19 106.08 2cr3 n GLY 53 Ca 0.07 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.05 -3.72 1.61 0.28 -1.26 -4.73 120.64 112.76 2cr3 n GLU 54 Ca 0.00 -0.77 -0.17 0.00 -0.16 0.00 0.00 57.16 56.06 2cr3 n GLU 54 Cb 0.00 -1.02 -0.17 0.00 1.43 0.00 0.00 31.44 31.68 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 -0.27 -0.06 -0.12 3.44 2.02 -1.26 0.93 118.70 123.38 2cr3 s GLU 55 Ca 0.01 0.28 -0.03 0.00 0.02 0.00 0.00 54.97 55.25 2cr3 s GLU 55 Cb 0.01 -0.37 -0.03 0.00 0.10 0.00 0.00 34.13 33.84 2cr3 s GLU 55 CO 0.01 -0.24 -0.00 0.08 0.02 0.00 0.00 175.26 175.12 2cr3 s VAL 56 N 1.58 4.24 -0.10 2.63 1.01 -1.14 -0.61 120.40 128.02 2cr3 s VAL 56 Ca -0.03 -0.26 -0.02 0.00 0.00 0.00 0.00 61.98 61.67 2cr3 s VAL 56 Cb -0.13 -2.82 0.04 0.00 0.00 0.00 0.00 36.38 33.48 2cr3 s VAL 56 CO -0.03 0.56 0.04 -0.70 0.00 0.00 0.00 175.10 174.97 2cr3 s GLU 57 N -0.39 0.30 -0.21 2.72 2.12 0.46 0.16 118.70 123.86 2cr3 s GLU 57 Ca 0.07 0.07 0.01 0.00 0.36 0.00 0.00 54.97 55.47 2cr3 s GLU 57 Cb -0.12 -1.19 0.02 0.00 0.26 0.00 0.00 34.13 33.10 2cr3 s GLU 57 CO 0.02 -0.44 -0.15 0.08 -0.54 0.00 0.00 175.26 174.23 2cr3 s VAL 58 N 2.05 2.31 0.51 3.70 1.01 0.67 0.96 120.40 131.61 2cr3 s VAL 58 Ca 0.03 -1.02 -0.17 0.00 0.00 0.00 0.00 61.98 60.82 2cr3 s VAL 58 Cb -0.14 -2.07 -0.08 0.00 0.00 0.00 0.00 36.38 34.09 2cr3 s VAL 58 CO -0.06 0.39 0.99 -1.10 0.00 0.00 0.00 175.10 175.32 2cr3 s GLN 59 N 1.28 3.92 -1.69 2.72 -0.21 -0.93 -0.47 119.66 124.29 2cr3 s GLN 59 Ca 0.02 1.03 -0.17 0.00 0.02 0.00 0.00 55.36 56.27 2cr3 s GLN 59 Cb -0.15 -2.13 0.14 0.00 1.00 0.00 0.00 33.01 31.88 2cr3 s GLN 59 CO -0.10 -0.30 0.70 -3.47 -2.12 0.00 0.00 175.29 170.01 2cr3 n ASP 60 N -1.44 -2.70 -3.74 5.90 -0.08 -0.35 -4.76 116.55 109.38 2cr3 n ASP 60 Ca 0.07 -1.04 -0.34 0.00 -1.51 0.00 0.00 54.79 51.97 2cr3 n ASP 60 Cb 0.54 -2.63 0.03 0.00 2.34 0.00 0.00 41.12 41.40 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 -2.68 -5.26 -4.04 1.67 3.41 0.96 -3.77 113.62 103.91 2cr3 n SER 61 Ca 0.02 0.24 -0.08 0.00 -0.26 0.00 0.00 58.87 58.79 2cr3 n SER 61 Cb 0.51 -0.72 -0.09 0.00 -0.26 0.00 0.00 64.21 63.66 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 -1.85 0.16 -2.00 -3.33 -7.23 -1.26 -0.03 120.40 104.85 2cr3 s VAL 62 Ca 0.39 -1.65 0.13 0.00 -1.81 0.00 0.00 61.98 59.04 2cr3 s VAL 62 Cb -0.21 -1.64 0.37 0.00 0.56 0.00 0.00 36.38 35.46 2cr3 s VAL 62 CO 0.74 -0.72 1.21 -0.81 -0.31 0.00 0.00 175.10 175.21 2cr3 n PRO 63 N -0.01 0.49 -0.02 4.82 -0.04 -1.24 -2.06 135.00 136.94 2cr3 n PRO 63 Ca -0.11 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.41 2cr3 n PRO 63 Cb 0.62 -1.42 -0.16 0.00 -0.04 0.00 0.00 33.50 32.50 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 -0.92 2.55 0.08 0.55 0.00 -1.26 -4.33 120.51 117.18 2cr3 n ALA 64 Ca 0.10 -0.62 0.08 0.00 0.00 0.00 0.00 53.44 52.99 2cr3 n ALA 64 Cb 0.05 -0.61 -0.02 0.00 0.00 0.00 0.00 19.45 18.86 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 -2.24 0.00 3.32 -1.82 -3.47 116.42 112.20 2cr3 h ASP 65 Ca -0.09 0.00 -0.37 0.00 0.02 0.00 0.00 57.03 56.59 2cr3 h ASP 65 Cb 1.16 0.00 0.20 0.00 0.22 0.00 0.00 39.33 40.91 2cr3 h ASP 65 CO 0.00 0.19 -0.74 -1.54 -1.72 0.00 0.00 179.24 175.43 2cr3 n SER 66 N -2.76 -2.73 0.00 6.45 3.41 -1.18 -4.94 113.62 111.87 2cr3 n SER 66 Ca -0.03 -0.28 0.00 0.00 -0.26 0.00 0.00 58.87 58.30 2cr3 n SER 66 Cb 0.64 -0.90 0.00 0.00 -0.26 0.00 0.00 64.21 63.70 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 2.15 0.43 3.03 5.00 0.00 -1.08 -5.00 105.19 109.72 2cr3 n GLY 67 Ca 0.03 -1.44 -0.32 0.00 0.00 0.00 0.00 46.02 44.29 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 4.80 0.40 0.99 2.96 -1.26 -0.90 118.68 125.66 2cr3 s LEU 68 Ca 0.00 -2.26 -0.23 0.00 -0.22 0.00 0.00 54.13 51.41 2cr3 s LEU 68 Cb 0.00 -1.67 -0.10 0.00 0.50 0.00 0.00 46.19 44.92 2cr3 s LEU 68 CO 0.00 -0.39 0.97 -0.31 -1.32 0.00 0.00 176.35 175.31 2cr3 s TYR 69 N 0.76 3.40 -0.17 5.38 1.51 -0.53 -1.08 117.35 126.62 2cr3 s TYR 69 Ca 0.11 1.67 -0.04 0.00 -1.01 0.00 0.00 57.07 57.80 2cr3 s TYR 69 Cb -0.20 -2.94 0.08 0.00 -0.11 0.00 0.00 41.96 38.79 2cr3 s TYR 69 CO -0.06 -0.16 0.24 0.00 -1.11 0.00 0.00 175.55 174.46 2cr3 s ALA 70 N -1.89 -0.40 -0.19 3.71 0.00 -0.11 0.19 121.76 123.07 2cr3 s ALA 70 Ca 0.58 0.52 -0.15 0.00 0.00 0.00 0.00 51.96 52.91 2cr3 s ALA 70 Cb -0.15 -1.22 -0.04 0.00 0.00 0.00 0.00 23.12 21.71 2cr3 s ALA 70 CO 0.19 -1.00 0.37 0.00 0.00 0.00 0.00 175.76 175.33 2cr3 s VAL 72 N 1.12 2.97 -0.19 0.00 1.01 0.81 -1.30 120.40 124.83 2cr3 s VAL 72 Ca 0.18 -0.84 -0.09 0.00 0.00 0.00 0.00 61.98 61.23 2cr3 s VAL 72 Cb -0.14 -2.43 -0.05 0.00 0.00 0.00 0.00 36.38 33.75 2cr3 s VAL 72 CO 0.07 0.30 0.13 0.42 0.00 0.00 0.00 175.10 176.02 2cr3 s THR 73 N 1.38 5.40 -0.26 3.92 -4.23 -1.00 0.11 115.64 120.96 2cr3 s THR 73 Ca 0.03 0.18 -0.16 0.00 -1.18 0.00 0.00 61.69 60.56 2cr3 s THR 73 Cb -0.15 -3.44 -0.03 0.00 1.34 0.00 0.00 72.50 70.21 2cr3 s THR 73 CO -0.05 0.47 0.42 -0.55 -0.54 0.00 0.00 174.62 174.37 2cr3 s SER 74 N 0.12 6.33 0.10 3.99 0.15 -0.86 -2.84 113.70 120.69 2cr3 s SER 74 Ca 0.09 0.39 0.05 0.00 0.70 0.00 0.00 55.95 57.18 2cr3 s SER 74 Cb -0.11 -2.23 -0.03 0.00 -1.71 0.00 0.00 66.02 61.93 2cr3 s SER 74 CO -0.01 -0.20 -0.14 -0.94 1.20 0.00 0.00 173.24 173.16 2cr3 s SER 75 N 1.53 1.81 0.00 5.45 1.04 -0.48 0.15 113.70 123.20 2cr3 s SER 75 Ca 0.17 -0.74 0.12 0.00 0.48 0.00 0.00 55.95 55.98 2cr3 s SER 75 Cb -0.16 -0.05 0.70 0.00 0.10 0.00 0.00 66.02 66.62 2cr3 s SER 75 CO 0.09 -0.14 1.13 -0.81 0.98 0.00 0.00 173.24 174.50 2cr3 n PRO 76 N 0.80 0.49 0.00 4.02 -0.04 -1.26 -1.81 135.00 137.20 2cr3 n PRO 76 Ca -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.28 2cr3 n PRO 76 Cb 0.56 -1.38 0.00 0.00 -0.04 0.00 0.00 33.50 32.64 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 -0.88 0.65 0.00 3.54 7.64 -1.26 -5.12 113.62 118.19 2cr3 n SER 77 Ca 0.09 -0.84 0.00 0.00 1.01 0.00 0.00 58.87 59.13 2cr3 n SER 77 Cb 0.04 0.27 0.00 0.00 -1.01 0.00 0.00 64.21 63.51 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 0.27 -0.12 3.41 0.23 0.00 -0.75 -5.12 105.19 103.11 2cr3 n GLY 78 Ca 0.00 -1.06 -0.07 0.00 0.00 0.00 0.00 46.02 44.89 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 -0.62 0.39 1.61 1.04 -1.26 -1.38 113.70 109.48 2cr3 s SER 79 Ca 0.00 1.20 0.04 0.00 0.48 0.00 0.00 55.95 57.67 2cr3 s SER 79 Cb 0.00 1.51 -0.00 0.00 0.10 0.00 0.00 66.02 67.63 2cr3 s SER 79 CO 0.00 -0.22 0.57 -0.62 0.98 0.00 0.00 173.24 173.94 2cr3 s ASP 80 N 2.37 5.86 -0.13 7.02 2.15 -1.13 -4.94 116.67 127.86 2cr3 s ASP 80 Ca -0.05 -0.03 -0.06 0.00 0.43 0.00 0.00 52.55 52.84 2cr3 s ASP 80 Cb -0.11 -1.27 0.05 0.00 -0.30 0.00 0.00 42.92 41.29 2cr3 s ASP 80 CO -0.15 -0.59 0.29 -0.89 -0.17 0.00 0.00 175.17 173.65 2cr3 s THR 81 N -2.36 -0.13 -0.19 1.71 2.01 -1.26 -2.36 115.64 113.06 2cr3 s THR 81 Ca 0.48 0.16 0.01 0.00 0.31 0.00 0.00 61.69 62.65 2cr3 s THR 81 Cb -0.10 -0.45 0.03 0.00 0.01 0.00 0.00 72.50 71.99 2cr3 s THR 81 CO 0.34 0.07 -0.18 -0.89 -0.69 0.00 0.00 174.62 173.27 2cr3 s THR 82 N 1.56 1.98 0.40 -0.82 2.01 -0.42 -4.88 115.64 115.48 2cr3 s THR 82 Ca -0.07 -0.97 -0.03 0.00 0.31 0.00 0.00 61.69 60.93 2cr3 s THR 82 Cb -0.10 -1.84 -0.04 0.00 0.01 0.00 0.00 72.50 70.53 2cr3 s THR 82 CO -0.10 0.45 0.66 -0.31 -0.69 0.00 0.00 174.62 174.63 2cr3 s TYR 83 N 1.30 3.53 -0.26 4.92 1.51 -1.25 -0.88 117.35 126.22 2cr3 s TYR 83 Ca 0.03 0.58 -0.01 0.00 -1.01 0.00 0.00 57.07 56.66 2cr3 s TYR 83 Cb -0.14 -2.10 0.14 0.00 -0.11 0.00 0.00 41.96 39.76 2cr3 s TYR 83 CO -0.12 -0.05 0.38 -0.06 -1.11 0.00 0.00 175.55 174.59 2cr3 s PHE 84 N -2.49 -0.85 -0.65 2.71 0.40 0.13 -2.32 117.98 114.91 2cr3 s PHE 84 Ca 0.44 0.62 -0.28 0.00 -0.60 0.00 0.00 56.93 57.11 2cr3 s PHE 84 Cb -0.10 -0.06 0.03 0.00 0.51 0.00 0.00 43.02 43.40 2cr3 s PHE 84 CO 0.39 -0.81 1.23 0.45 0.70 0.00 0.00 175.22 177.18 2cr3 s SER 85 N 2.53 6.32 0.01 1.36 0.15 0.19 -1.45 113.70 122.81 2cr3 s SER 85 Ca 0.12 -0.15 -0.01 0.00 0.70 0.00 0.00 55.95 56.61 2cr3 s SER 85 Cb -0.14 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.57 2cr3 s SER 85 CO -0.21 -1.63 0.14 -0.69 1.20 0.00 0.00 173.24 172.05 2cr3 s VAL 86 N 5.28 5.13 -0.24 4.45 1.01 -0.08 0.17 120.40 136.12 2cr3 s VAL 86 Ca 0.39 -0.31 -0.03 0.00 0.00 0.00 0.00 61.98 62.04 2cr3 s VAL 86 Cb -0.08 -3.40 0.12 0.00 0.00 0.00 0.00 36.38 33.02 2cr3 s VAL 86 CO 0.21 0.30 0.28 0.21 0.00 0.00 0.00 175.10 176.09 2cr3 s ASN 87 N -1.96 1.28 -0.28 3.32 2.47 -1.20 -2.63 114.94 115.93 2cr3 s ASN 87 Ca 0.27 -0.32 -0.11 0.00 0.42 0.00 0.00 52.86 53.12 2cr3 s ASN 87 Cb -0.12 0.56 -0.04 0.00 -1.45 0.00 0.00 41.25 40.19 2cr3 s ASN 87 CO 0.18 -0.34 0.17 -0.69 -3.72 0.00 0.00 177.10 172.70 2cr3 s VAL 88 N 2.38 5.13 -0.28 -5.21 1.01 -1.26 -0.26 120.40 121.91 2cr3 s VAL 88 Ca 0.09 0.06 -0.23 0.00 0.00 0.00 0.00 61.98 61.90 2cr3 s VAL 88 Cb -0.15 -3.46 0.09 0.00 0.00 0.00 0.00 36.38 32.86 2cr3 s VAL 88 CO -0.20 0.23 0.84 -0.55 0.00 0.00 0.00 175.10 175.42 2cr3 s SER 89 N 1.73 -0.66 0.58 3.32 0.15 0.12 -3.60 113.70 115.33 2cr3 s SER 89 Ca 0.07 1.22 0.28 0.00 0.70 0.00 0.00 55.95 58.22 2cr3 s SER 89 Cb -0.16 1.25 1.50 0.00 -1.71 0.00 0.00 66.02 66.89 2cr3 s SER 89 CO 0.10 -0.21 1.95 -2.24 1.20 0.00 0.00 173.24 174.04 2cr3 h ASP 90 N 5.06 0.00 -3.27 5.45 3.04 -1.91 -3.35 116.42 121.45 2cr3 h ASP 90 Ca -0.29 0.00 -0.58 0.00 -3.24 0.00 0.00 57.03 52.92 2cr3 h ASP 90 Cb 1.18 0.00 -0.06 0.00 -1.04 0.00 0.00 39.33 39.40 2cr3 h ASP 90 CO 0.09 0.00 0.47 0.00 -2.04 0.00 0.00 179.24 177.77 2cr3 s ALA 91 N -4.71 3.53 0.10 4.15 0.00 -1.26 -4.98 121.76 118.59 2cr3 s ALA 91 Ca -0.04 0.09 0.07 0.00 0.00 0.00 0.00 51.96 52.08 2cr3 s ALA 91 Cb 0.17 -3.31 -0.03 0.00 0.00 0.00 0.00 23.12 19.95 2cr3 s ALA 91 CO 0.60 -0.71 -0.19 -0.51 0.00 0.00 0.00 175.76 174.94 2cr3 s LEU 92 N 2.31 2.32 0.00 0.00 1.02 -1.26 -4.99 118.68 118.08 2cr3 s LEU 92 Ca 0.40 -0.70 0.15 0.00 0.02 0.00 0.00 54.13 54.00 2cr3 s LEU 92 Cb -0.17 -0.79 0.68 0.00 0.02 0.00 0.00 46.19 45.94 2cr3 s LEU 92 CO 0.12 0.01 1.43 -0.81 0.02 0.00 0.00 176.35 177.12 2cr3 n PRO 93 N 1.01 0.12 -1.61 1.29 -0.04 -1.26 -4.60 135.00 129.91 2cr3 n PRO 93 Ca -0.19 0.19 -0.15 0.00 -0.04 0.00 0.00 63.50 63.32 2cr3 n PRO 93 Cb 0.54 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.39 2cr3 n PRO 93 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 s SER 94 N -2.76 3.51 0.00 3.54 0.15 -1.26 -4.66 113.70 112.22 2cr3 s SER 94 Ca 0.11 -0.84 0.00 0.00 0.70 0.00 0.00 55.95 55.91 2cr3 s SER 94 Cb 0.10 -2.59 0.00 0.00 -1.71 0.00 0.00 66.02 61.82 2cr3 s SER 94 CO 0.24 -4.63 0.00 0.61 1.20 0.00 0.00 173.24 170.66 2cr3 n GLY 95 N 6.24 -3.12 3.77 9.45 0.00 -1.26 -4.98 105.19 115.29 2cr3 n GLY 95 Ca 0.42 -1.86 -0.32 0.00 0.00 0.00 0.00 46.02 44.26 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 -0.75 2.58 -0.64 1.61 0.04 -1.26 -4.86 135.00 131.72 2cr3 s PRO 96 Ca 0.00 1.30 -0.27 0.00 0.04 0.00 0.00 61.00 62.07 2cr3 s PRO 96 Cb 0.00 -1.93 -0.11 0.00 0.04 0.00 0.00 34.50 32.50 2cr3 s PRO 96 CO 0.00 -1.41 2.48 0.43 0.04 0.00 0.00 177.00 178.54 2cr3 n SER 97 N -2.87 1.75 -0.11 6.66 7.64 -1.26 -4.71 113.62 120.73 2cr3 n SER 97 Ca 0.10 -0.42 -0.20 0.00 1.01 0.00 0.00 58.87 59.35 2cr3 n SER 97 Cb 0.52 -1.42 -0.09 0.00 -1.01 0.00 0.00 64.21 62.22 2cr3 n SER 97 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2cr3 n SER 98 N 14.71 1.91 0.00 6.43 2.88 -1.26 -5.23 113.62 133.07 2cr3 n SER 98 Ca 0.45 0.11 0.00 0.00 -1.33 0.00 0.00 58.87 58.10 2cr3 n SER 98 Cb 0.42 -0.53 0.00 0.00 -0.75 0.00 0.00 64.21 63.35 2cr3 n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42