#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 3.77 0.31 1.61 0.15 -1.26 -4.99 113.70 113.30 2cr3 s SER 2 Ca 0.00 -0.33 0.22 0.00 0.70 0.00 0.00 55.95 56.54 2cr3 s SER 2 Cb 0.00 -0.67 1.09 0.00 -1.71 0.00 0.00 66.02 64.72 2cr3 s SER 2 CO 0.00 0.31 1.17 -1.54 1.20 0.00 0.00 173.24 174.38 2cr3 n SER 3 N 2.05 0.19 -3.52 5.45 3.41 -1.26 -4.56 113.62 115.39 2cr3 n SER 3 Ca -0.17 1.09 -0.08 0.00 -0.26 0.00 0.00 58.87 59.46 2cr3 n SER 3 Cb 0.52 -0.53 -0.02 0.00 -0.26 0.00 0.00 64.21 63.91 2cr3 n SER 3 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 2cr3 s GLY 4 N -3.99 -0.44 0.61 5.00 0.00 -1.26 -5.17 107.32 102.07 2cr3 s GLY 4 Ca -0.06 1.11 -0.14 0.00 0.00 0.00 0.00 44.72 45.63 2cr3 s GLY 4 CO 0.60 0.38 1.04 -0.45 0.00 0.00 0.00 173.10 174.67 2cr3 s SER 5 N -2.41 5.93 0.28 1.64 0.15 -1.26 -5.07 113.70 112.95 2cr3 s SER 5 Ca 0.05 1.66 0.09 0.00 0.70 0.00 0.00 55.95 58.45 2cr3 s SER 5 Cb -0.01 -2.51 -0.04 0.00 -1.71 0.00 0.00 66.02 61.75 2cr3 s SER 5 CO -0.08 -1.07 0.04 -0.44 1.20 0.00 0.00 173.24 172.89 2cr3 s SER 6 N -3.30 4.65 -0.19 5.45 0.01 -1.26 -4.86 113.70 114.21 2cr3 s SER 6 Ca 0.60 -0.64 -0.17 0.00 1.31 0.00 0.00 55.95 57.05 2cr3 s SER 6 Cb -0.13 -0.87 0.03 0.00 0.21 0.00 0.00 66.02 65.25 2cr3 s SER 6 CO 0.43 -0.06 0.29 0.61 0.41 0.00 0.00 173.24 174.91 2cr3 n GLY 7 N -0.97 0.09 3.23 3.44 0.00 -1.26 -4.99 105.19 104.72 2cr3 n GLY 7 Ca -0.06 0.50 -0.11 0.00 0.00 0.00 0.00 46.02 46.36 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 -1.08 0.04 -0.49 1.61 -7.23 -1.26 -5.12 120.40 106.87 2cr3 s VAL 8 Ca 0.17 -1.87 0.04 0.00 -1.81 0.00 0.00 61.98 58.51 2cr3 s VAL 8 Cb -0.02 -2.26 0.13 0.00 0.56 0.00 0.00 36.38 34.79 2cr3 s VAL 8 CO 0.38 -0.19 0.23 -1.83 -0.31 0.00 0.00 175.10 173.38 2cr3 s GLU 9 N -4.09 1.91 -0.88 4.82 -1.05 -1.26 -5.05 118.70 113.10 2cr3 s GLU 9 Ca 0.31 -2.48 -0.19 0.00 -0.15 0.00 0.00 54.97 52.45 2cr3 s GLU 9 Cb 0.06 -3.32 0.12 0.00 -0.44 0.00 0.00 34.13 30.56 2cr3 s GLU 9 CO 0.07 -1.08 1.09 0.08 0.95 0.00 0.00 175.26 176.37 2cr3 s VAL 10 N -0.06 4.67 -0.34 1.83 1.01 -1.26 -3.65 120.40 122.61 2cr3 s VAL 10 Ca 0.16 -1.37 -0.28 0.00 0.00 0.00 0.00 61.98 60.49 2cr3 s VAL 10 Cb -0.24 -4.76 -0.04 0.00 0.00 0.00 0.00 36.38 31.34 2cr3 s VAL 10 CO -0.02 -1.49 2.07 -0.70 0.00 0.00 0.00 175.10 174.97 2cr3 s GLU 11 N 2.89 2.99 0.35 2.72 2.12 -0.99 -4.66 118.70 124.12 2cr3 s GLU 11 Ca 0.30 1.59 -0.26 0.00 0.36 0.00 0.00 54.97 56.97 2cr3 s GLU 11 Cb -0.07 -4.35 -0.09 0.00 0.26 0.00 0.00 34.13 29.87 2cr3 s GLU 11 CO -0.06 -2.27 1.00 0.45 -0.54 0.00 0.00 175.26 173.84 2cr3 s SER 12 N 8.16 7.10 0.25 -1.70 0.15 -1.26 -0.38 113.70 126.01 2cr3 s SER 12 Ca 0.90 1.96 0.01 0.00 0.70 0.00 0.00 55.95 59.52 2cr3 s SER 12 Cb -0.25 -2.59 -0.04 0.00 -1.71 0.00 0.00 66.02 61.43 2cr3 s SER 12 CO 0.32 -0.24 0.14 -0.36 1.20 0.00 0.00 173.24 174.30 2cr3 s PHE 13 N -1.60 1.42 -0.28 3.44 0.40 0.35 -4.86 117.98 116.85 2cr3 s PHE 13 Ca 0.53 -1.35 -0.15 0.00 -0.60 0.00 0.00 56.93 55.35 2cr3 s PHE 13 Cb -0.21 -0.73 0.09 0.00 0.51 0.00 0.00 43.02 42.67 2cr3 s PHE 13 CO 0.27 -0.55 0.68 -1.17 0.70 0.00 0.00 175.22 175.15 2cr3 s LEU 14 N -3.27 -0.98 0.00 -0.37 1.98 -1.26 -3.78 118.68 111.00 2cr3 s LEU 14 Ca 0.38 1.53 -0.02 0.00 -2.89 0.00 0.00 54.13 53.13 2cr3 s LEU 14 Cb 0.06 2.38 0.01 0.00 0.66 0.00 0.00 46.19 49.30 2cr3 s LEU 14 CO 0.15 -0.24 0.27 1.33 -1.89 0.00 0.00 176.35 175.98 2cr3 n VAL 15 N 4.49 0.00 -4.38 1.68 0.24 0.55 -4.95 118.33 115.96 2cr3 n VAL 15 Ca -0.19 -0.88 -0.19 0.00 -2.04 0.00 0.00 64.34 61.04 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 -4.11 1.74 -0.75 6.34 -3.43 -1.25 0.18 115.29 114.00 2cr3 s HIS 16 Ca 0.14 -1.08 -0.26 0.00 -0.80 0.00 0.00 55.06 53.07 2cr3 s HIS 16 Cb -0.01 -1.08 -0.03 0.00 -1.43 0.00 0.00 32.58 30.03 2cr3 s HIS 16 CO 0.10 -0.18 1.91 -1.25 -2.00 0.00 0.00 174.74 173.32 2cr3 s PRO 17 N -3.97 2.59 0.00 -0.38 0.04 -1.26 -2.26 135.00 129.76 2cr3 s PRO 17 Ca 0.37 0.17 0.00 0.00 0.04 0.00 0.00 61.00 61.59 2cr3 s PRO 17 Cb 0.08 -4.72 0.00 0.00 0.04 0.00 0.00 34.50 29.91 2cr3 s PRO 17 CO 0.15 -3.05 0.00 0.41 0.04 0.00 0.00 177.00 174.54 2cr3 n GLY 18 N 6.26 0.55 2.08 0.56 0.00 0.16 -4.93 105.19 109.89 2cr3 n GLY 18 Ca 0.30 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.18 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 -4.27 1.61 9.92 -0.96 -4.06 116.55 119.19 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 -0.45 -0.12 0.00 -0.64 0.00 0.00 41.12 39.91 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 4.43 -0.61 0.64 2.96 -1.26 -0.88 118.68 123.96 2cr3 s LEU 20 Ca 0.38 -1.21 -0.26 0.00 -0.22 0.00 0.00 54.13 52.83 2cr3 s LEU 20 Cb -0.02 -1.88 0.04 0.00 0.50 0.00 0.00 46.19 44.84 2cr3 s LEU 20 CO 0.26 -0.35 1.07 -0.22 -1.32 0.00 0.00 176.35 175.79 2cr3 s LEU 21 N 1.39 3.80 -0.15 -0.68 2.96 -0.29 -4.89 118.68 120.82 2cr3 s LEU 21 Ca -0.01 -0.33 -0.02 0.00 -0.22 0.00 0.00 54.13 53.54 2cr3 s LEU 21 Cb -0.20 -2.82 -0.02 0.00 0.50 0.00 0.00 46.19 43.65 2cr3 s LEU 21 CO 0.02 -1.43 -0.07 -1.10 -1.32 0.00 0.00 176.35 172.45 2cr3 s GLN 22 N 4.55 3.54 0.39 1.98 -0.21 -1.25 -0.59 119.66 128.07 2cr3 s GLN 22 Ca 0.33 -0.59 0.06 0.00 0.02 0.00 0.00 55.36 55.19 2cr3 s GLN 22 Cb -0.11 -2.81 -0.08 0.00 1.00 0.00 0.00 33.01 31.01 2cr3 s GLN 22 CO 0.19 0.20 0.01 -0.51 -2.12 0.00 0.00 175.29 173.06 2cr3 s LEU 23 N 0.44 2.73 -0.10 2.90 1.43 0.12 -4.95 118.68 121.24 2cr3 s LEU 23 Ca -0.06 -1.36 -0.09 0.00 -1.03 0.00 0.00 54.13 51.59 2cr3 s LEU 23 Cb -0.15 -0.80 0.03 0.00 0.03 0.00 0.00 46.19 45.30 2cr3 s LEU 23 CO 0.04 -0.47 0.27 -0.60 0.23 0.00 0.00 176.35 175.82 2cr3 s ARG 24 N -3.74 0.30 -0.25 1.70 3.52 -1.26 -2.89 118.95 116.32 2cr3 s ARG 24 Ca 0.35 0.40 -0.04 0.00 -0.13 0.00 0.00 55.73 56.31 2cr3 s ARG 24 Cb 0.09 0.11 0.01 0.00 -1.56 0.00 0.00 34.95 33.60 2cr3 s ARG 24 CO 0.17 -0.06 -0.00 0.00 -0.81 0.00 0.00 175.30 174.60 2cr3 n ARG 26 N 4.78 2.00 -3.35 0.00 1.74 -1.26 -4.92 116.66 115.66 2cr3 n ARG 26 Ca -0.16 0.60 -0.19 0.00 -0.77 0.00 0.00 57.85 57.33 2cr3 n ARG 26 Cb 0.49 -3.08 -0.01 0.00 -1.02 0.00 0.00 32.46 28.84 2cr3 n ARG 26 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2cr3 s LEU 27 N 7.41 3.71 0.37 0.55 1.43 -1.26 -4.96 118.68 125.91 2cr3 s LEU 27 Ca 1.00 -0.41 0.04 0.00 -1.03 0.00 0.00 54.13 53.72 2cr3 s LEU 27 Cb -0.43 -2.53 -0.05 0.00 0.03 0.00 0.00 46.19 43.21 2cr3 s LEU 27 CO 0.39 -0.59 0.07 -0.13 0.23 0.00 0.00 176.35 176.32 2cr3 s ARG 28 N -4.21 1.78 0.00 1.70 0.52 -1.26 -5.02 118.95 112.46 2cr3 s ARG 28 Ca 0.49 -2.03 0.21 0.00 -0.52 0.00 0.00 55.73 53.88 2cr3 s ARG 28 Cb -0.08 -0.88 1.00 0.00 0.52 0.00 0.00 34.95 35.51 2cr3 s ARG 28 CO 0.31 -0.27 1.69 -3.47 0.02 0.00 0.00 175.30 173.57 2cr3 n ASP 29 N -0.91 0.00 -0.08 0.23 -0.08 -1.26 -3.07 116.55 111.39 2cr3 n ASP 29 Ca -0.05 0.24 -0.09 0.00 -1.51 0.00 0.00 54.79 53.39 2cr3 n ASP 29 Cb 0.66 -0.39 -0.11 0.00 2.34 0.00 0.00 41.12 43.62 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 -1.39 1.74 -2.75 1.67 8.00 -1.26 -5.03 116.55 117.53 2cr3 n ASP 30 Ca 0.08 -0.03 -0.29 0.00 0.71 0.00 0.00 54.79 55.26 2cr3 n ASP 30 Cb 0.21 0.56 -0.01 0.00 -0.02 0.00 0.00 41.12 41.85 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 -2.66 1.03 0.00 2.53 0.31 -1.17 -4.58 118.33 113.78 2cr3 n VAL 31 Ca -0.26 -0.31 0.00 0.00 -0.01 0.00 0.00 64.34 63.76 2cr3 n VAL 31 Cb 0.94 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.87 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 0.69 2.29 -4.13 5.55 6.02 0.11 -4.94 117.38 122.96 2cr3 n GLN 32 Ca 0.10 0.00 -0.16 0.00 -0.01 0.00 0.00 57.00 56.93 2cr3 n GLN 32 Cb 0.18 -0.98 -0.05 0.00 1.02 0.00 0.00 30.24 30.41 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 -3.35 1.17 -0.04 1.08 0.15 -1.17 -4.97 113.70 106.57 2cr3 s SER 33 Ca 0.00 -1.58 -0.05 0.00 0.70 0.00 0.00 55.95 55.01 2cr3 s SER 33 Cb 0.00 0.66 0.01 0.00 -1.71 0.00 0.00 66.02 64.98 2cr3 s SER 33 CO 0.00 -1.28 0.14 -0.63 1.20 0.00 0.00 173.24 172.67 2cr3 s ILE 34 N -3.03 0.02 -0.21 6.45 1.01 -1.26 -2.21 121.20 121.97 2cr3 s ILE 34 Ca 0.33 -0.18 0.00 0.00 0.00 0.00 0.00 60.65 60.80 2cr3 s ILE 34 Cb -0.00 -0.26 0.05 0.00 0.01 0.00 0.00 42.46 42.26 2cr3 s ILE 34 CO 0.23 -0.10 -0.05 0.21 0.00 0.00 0.00 174.94 175.23 2cr3 s ASN 35 N -0.29 3.49 0.01 3.58 2.47 0.33 -4.93 114.94 119.60 2cr3 s ASN 35 Ca -0.04 -1.00 -0.21 0.00 0.42 0.00 0.00 52.86 52.02 2cr3 s ASN 35 Cb -0.03 -1.06 -0.05 0.00 -1.45 0.00 0.00 41.25 38.65 2cr3 s ASN 35 CO 0.00 -0.22 0.63 0.26 -3.72 0.00 0.00 177.10 174.05 2cr3 s TRP 36 N 1.50 3.69 0.11 0.43 0.52 -1.26 -0.05 118.94 123.88 2cr3 s TRP 36 Ca -0.04 1.26 0.02 0.00 0.02 0.00 0.00 56.10 57.36 2cr3 s TRP 36 Cb -0.18 -2.65 -0.04 0.00 -1.15 0.00 0.00 33.47 29.45 2cr3 s TRP 36 CO -0.07 0.34 -0.06 -0.51 0.02 0.00 0.00 176.95 176.67 2cr3 s LEU 37 N -0.17 2.46 -0.21 2.99 1.43 -0.35 -0.80 118.68 124.03 2cr3 s LEU 37 Ca 0.33 -1.03 -0.05 0.00 -1.03 0.00 0.00 54.13 52.35 2cr3 s LEU 37 Cb -0.19 -0.10 0.11 0.00 0.03 0.00 0.00 46.19 46.04 2cr3 s LEU 37 CO 0.18 -0.47 0.37 -0.60 0.23 0.00 0.00 176.35 176.07 2cr3 s ARG 38 N -3.84 0.31 -1.80 1.70 3.52 0.16 -1.11 118.95 117.89 2cr3 s ARG 38 Ca 0.14 0.75 0.00 0.00 -0.13 0.00 0.00 55.73 56.49 2cr3 s ARG 38 Cb 0.05 -0.12 0.00 0.00 -1.56 0.00 0.00 34.95 33.32 2cr3 s ARG 38 CO -0.03 -0.44 0.00 -0.25 -0.81 0.00 0.00 175.30 173.77 2cr3 n ASP 39 N 5.37 -5.36 -0.68 -2.12 8.00 -0.35 -2.77 116.55 118.64 2cr3 n ASP 39 Ca -0.06 0.22 0.00 0.00 0.71 0.00 0.00 54.79 55.66 2cr3 n ASP 39 Cb 0.50 -4.46 0.00 0.00 -0.02 0.00 0.00 41.12 37.13 2cr3 n ASP 39 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2cr3 n GLY 40 N -0.85 0.57 3.58 0.44 0.00 -1.26 -5.05 105.19 102.63 2cr3 n GLY 40 Ca -0.21 -0.40 -0.12 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.59 0.00 0.06 1.61 0.11 -1.12 -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 1.71 1.67 -3.33 0.00 0.00 175.10 175.15 2cr3 n GLN 42 N 1.18 2.18 -2.55 1.54 -0.06 -1.26 0.35 117.38 118.77 2cr3 n GLN 42 Ca -0.13 0.79 -0.34 0.00 -2.00 0.00 0.00 57.00 55.33 2cr3 n GLN 42 Cb 0.57 -2.60 -0.04 0.00 -4.06 0.00 0.00 30.24 24.12 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 2.25 3.84 0.11 1.69 2.96 0.02 -4.77 118.68 124.78 2cr3 s LEU 43 Ca 0.84 1.92 0.06 0.00 -0.22 0.00 0.00 54.13 56.73 2cr3 s LEU 43 Cb -0.68 -4.56 -0.04 0.00 0.50 0.00 0.00 46.19 41.42 2cr3 s LEU 43 CO 0.43 -0.77 -0.15 0.00 -1.32 0.00 0.00 176.35 174.54 2cr3 s ALA 44 N -1.99 1.47 0.19 5.97 0.00 -1.26 -4.92 121.76 121.21 2cr3 s ALA 44 Ca 0.67 -1.22 0.04 0.00 0.00 0.00 0.00 51.96 51.45 2cr3 s ALA 44 Cb -0.16 -0.11 -0.03 0.00 0.00 0.00 0.00 23.12 22.82 2cr3 s ALA 44 CO 0.20 0.16 0.31 -1.21 0.00 0.00 0.00 175.76 175.22 2cr3 s GLU 45 N -2.32 3.42 0.38 0.00 2.02 -1.26 -4.88 118.70 116.06 2cr3 s GLU 45 Ca 0.06 -0.68 -0.08 0.00 0.02 0.00 0.00 54.97 54.29 2cr3 s GLU 45 Cb -0.07 -2.92 0.03 0.00 0.10 0.00 0.00 34.13 31.27 2cr3 s GLU 45 CO 0.03 0.48 0.65 -1.13 0.02 0.00 0.00 175.26 175.32 2cr3 n SER 46 N -0.90 -1.87 -0.51 -0.19 3.41 0.75 -4.92 113.62 109.40 2cr3 n SER 46 Ca -0.08 -2.78 0.42 0.00 -0.26 0.00 0.00 58.87 56.17 2cr3 n SER 46 Cb 0.55 3.25 0.69 0.00 -0.26 0.00 0.00 64.21 68.45 2cr3 n SER 46 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 2cr3 n ASN 47 N -1.57 0.17 -0.09 4.04 3.02 -1.26 -2.05 115.26 117.52 2cr3 n ASN 47 Ca -0.04 1.30 -0.09 0.00 -0.03 0.00 0.00 54.58 55.71 2cr3 n ASN 47 Cb 0.60 -0.64 -0.03 0.00 -0.61 0.00 0.00 39.78 39.10 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 -4.54 0.52 -2.02 3.52 1.74 -1.26 -4.84 116.66 109.78 2cr3 n ARG 48 Ca 0.40 0.27 -0.41 0.00 -0.77 0.00 0.00 57.85 57.34 2cr3 n ARG 48 Cb 1.62 -1.48 -0.02 0.00 -1.02 0.00 0.00 32.46 31.56 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 -2.77 2.67 -0.20 0.55 2.01 -0.87 -1.98 115.64 115.05 2cr3 s THR 49 Ca -0.27 0.57 -0.05 0.00 0.31 0.00 0.00 61.69 62.25 2cr3 s THR 49 Cb 0.04 -3.36 0.07 0.00 0.01 0.00 0.00 72.50 69.26 2cr3 s THR 49 CO 0.40 0.09 0.10 -0.60 -0.69 0.00 0.00 174.62 173.93 2cr3 s ARG 50 N -0.50 0.09 -0.53 4.92 6.06 0.43 -0.17 118.95 129.24 2cr3 s ARG 50 Ca 0.58 -0.17 -0.18 0.00 -2.50 0.00 0.00 55.73 53.46 2cr3 s ARG 50 Cb -0.42 -1.66 0.09 0.00 0.06 0.00 0.00 34.95 33.02 2cr3 s ARG 50 CO 0.44 -0.75 0.59 0.42 -2.50 0.00 0.00 175.30 173.50 2cr3 s ILE 51 N 2.14 4.98 -1.35 4.11 1.01 -1.26 -0.46 121.20 130.37 2cr3 s ILE 51 Ca 0.04 -0.94 0.05 0.00 0.00 0.00 0.00 60.65 59.79 2cr3 s ILE 51 Cb -0.16 -4.34 0.19 0.00 0.01 0.00 0.00 42.46 38.16 2cr3 s ILE 51 CO -0.15 -0.88 0.96 0.35 0.00 0.00 0.00 174.94 175.22 2cr3 n THR 52 N 5.45 0.50 0.00 2.92 -2.24 0.35 -4.91 114.28 116.35 2cr3 n THR 52 Ca -0.10 -0.31 0.00 0.00 -2.27 0.00 0.00 64.05 61.37 2cr3 n THR 52 Cb 0.43 -0.19 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 0.45 2.35 0.20 3.38 0.00 -1.26 -4.53 105.19 105.77 2cr3 n GLY 53 Ca 0.07 -0.70 0.04 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 1.76 -4.34 1.61 0.28 -1.26 -4.76 120.64 113.92 2cr3 n GLU 54 Ca 0.00 -0.62 -0.22 0.00 -0.16 0.00 0.00 57.16 56.17 2cr3 n GLU 54 Cb 0.00 -1.03 -0.16 0.00 1.43 0.00 0.00 31.44 31.67 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 -1.01 1.15 -0.17 3.44 2.02 -1.26 0.93 118.70 123.81 2cr3 s GLU 55 Ca 0.07 -0.23 -0.02 0.00 0.02 0.00 0.00 54.97 54.81 2cr3 s GLU 55 Cb 0.06 -1.04 -0.01 0.00 0.10 0.00 0.00 34.13 33.24 2cr3 s GLU 55 CO 0.16 -0.02 -0.09 0.08 0.02 0.00 0.00 175.26 175.41 2cr3 s VAL 56 N 0.75 3.24 -0.15 2.63 1.01 -1.14 -0.50 120.40 126.24 2cr3 s VAL 56 Ca -0.12 -0.57 0.00 0.00 0.00 0.00 0.00 61.98 61.29 2cr3 s VAL 56 Cb -0.15 -2.41 0.03 0.00 0.00 0.00 0.00 36.38 33.85 2cr3 s VAL 56 CO 0.02 0.49 -0.11 -0.70 0.00 0.00 0.00 175.10 174.79 2cr3 s GLU 57 N 0.76 2.03 -0.23 2.72 2.12 0.39 0.15 118.70 126.64 2cr3 s GLU 57 Ca -0.04 -0.55 0.01 0.00 0.36 0.00 0.00 54.97 54.75 2cr3 s GLU 57 Cb -0.15 -2.06 0.04 0.00 0.26 0.00 0.00 34.13 32.22 2cr3 s GLU 57 CO 0.02 -0.30 -0.12 0.08 -0.54 0.00 0.00 175.26 174.40 2cr3 s VAL 58 N 1.53 2.41 0.27 3.70 1.01 0.24 0.16 120.40 129.72 2cr3 s VAL 58 Ca 0.03 -1.20 -0.29 0.00 0.00 0.00 0.00 61.98 60.53 2cr3 s VAL 58 Cb -0.14 -2.23 -0.09 0.00 0.00 0.00 0.00 36.38 33.92 2cr3 s VAL 58 CO -0.10 0.22 0.95 -1.10 0.00 0.00 0.00 175.10 175.07 2cr3 s GLN 59 N 1.24 4.76 -1.39 2.72 -0.21 -0.84 -1.14 119.66 124.81 2cr3 s GLN 59 Ca -0.01 1.45 -0.10 0.00 0.02 0.00 0.00 55.36 56.71 2cr3 s GLN 59 Cb -0.17 -3.12 0.03 0.00 1.00 0.00 0.00 33.01 30.75 2cr3 s GLN 59 CO -0.07 0.43 1.14 -3.47 -2.12 0.00 0.00 175.29 171.20 2cr3 n ASP 60 N 1.18 -5.97 -3.78 5.90 -0.08 -0.54 -4.69 116.55 108.58 2cr3 n ASP 60 Ca -0.01 -0.59 -0.34 0.00 -1.51 0.00 0.00 54.79 52.34 2cr3 n ASP 60 Cb 0.48 -4.79 0.04 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 -2.98 -5.55 -4.04 1.67 3.41 -0.06 -3.89 113.62 102.18 2cr3 n SER 61 Ca 0.01 0.20 -0.08 0.00 -0.26 0.00 0.00 58.87 58.74 2cr3 n SER 61 Cb 0.55 -0.72 -0.09 0.00 -0.26 0.00 0.00 64.21 63.69 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 -1.88 0.17 -2.00 -3.33 -7.23 -1.26 -0.66 120.40 104.20 2cr3 s VAL 62 Ca 0.39 -1.65 0.10 0.00 -1.81 0.00 0.00 61.98 59.00 2cr3 s VAL 62 Cb -0.19 -1.61 0.28 0.00 0.56 0.00 0.00 36.38 35.42 2cr3 s VAL 62 CO 0.77 -0.75 1.03 -0.81 -0.31 0.00 0.00 175.10 175.03 2cr3 n PRO 63 N 0.00 0.49 -0.04 4.82 -0.04 -1.23 -2.12 135.00 136.87 2cr3 n PRO 63 Ca -0.12 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.35 2cr3 n PRO 63 Cb 0.62 -1.32 -0.14 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 2.17 0.15 0.55 0.00 -1.26 -4.38 120.51 116.92 2cr3 n ALA 64 Ca 0.07 -0.73 0.07 0.00 0.00 0.00 0.00 53.44 52.85 2cr3 n ALA 64 Cb 0.03 -0.38 0.06 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 -2.18 0.00 3.32 -1.83 -3.47 116.42 112.26 2cr3 h ASP 65 Ca -0.21 0.00 -0.38 0.00 0.02 0.00 0.00 57.03 56.46 2cr3 h ASP 65 Cb 1.37 0.00 0.20 0.00 0.22 0.00 0.00 39.33 41.12 2cr3 h ASP 65 CO 0.01 0.25 -0.85 -1.54 -1.72 0.00 0.00 179.24 175.39 2cr3 n SER 66 N -3.04 -2.68 0.00 6.45 3.41 -1.21 -4.92 113.62 111.63 2cr3 n SER 66 Ca 0.01 -0.25 0.00 0.00 -0.26 0.00 0.00 58.87 58.37 2cr3 n SER 66 Cb 0.65 -0.88 0.00 0.00 -0.26 0.00 0.00 64.21 63.71 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 2.20 0.20 2.90 5.00 0.00 -1.09 -5.01 105.19 109.39 2cr3 n GLY 67 Ca 0.03 -1.13 -0.30 0.00 0.00 0.00 0.00 46.02 44.61 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 3.62 0.21 0.99 1.98 -1.26 -1.97 118.68 122.25 2cr3 s LEU 68 Ca 0.00 -1.88 -0.26 0.00 -2.89 0.00 0.00 54.13 49.10 2cr3 s LEU 68 Cb 0.00 -1.30 -0.08 0.00 0.66 0.00 0.00 46.19 45.46 2cr3 s LEU 68 CO 0.00 -0.38 0.83 -0.31 -1.89 0.00 0.00 176.35 174.60 2cr3 s TYR 69 N 1.22 3.88 -0.15 5.38 1.51 -0.84 -1.21 117.35 127.13 2cr3 s TYR 69 Ca 0.09 1.70 -0.04 0.00 -1.01 0.00 0.00 57.07 57.81 2cr3 s TYR 69 Cb -0.18 -2.82 0.05 0.00 -0.11 0.00 0.00 41.96 38.90 2cr3 s TYR 69 CO -0.15 0.45 0.08 0.00 -1.11 0.00 0.00 175.55 174.82 2cr3 s ALA 70 N -1.25 0.44 -0.19 3.71 0.00 -0.26 -0.26 121.76 123.94 2cr3 s ALA 70 Ca 0.40 -0.25 -0.14 0.00 0.00 0.00 0.00 51.96 51.96 2cr3 s ALA 70 Cb -0.23 -0.98 -0.04 0.00 0.00 0.00 0.00 23.12 21.87 2cr3 s ALA 70 CO 0.27 -1.06 0.29 0.00 0.00 0.00 0.00 175.76 175.27 2cr3 s VAL 72 N 0.87 2.31 -0.19 0.00 1.01 0.92 -0.65 120.40 124.68 2cr3 s VAL 72 Ca 0.15 -0.91 -0.08 0.00 0.00 0.00 0.00 61.98 61.14 2cr3 s VAL 72 Cb -0.14 -2.02 -0.04 0.00 0.00 0.00 0.00 36.38 34.18 2cr3 s VAL 72 CO 0.05 0.47 0.08 0.42 0.00 0.00 0.00 175.10 176.13 2cr3 s THR 73 N 1.31 4.99 -0.25 3.92 -4.23 -1.16 0.12 115.64 120.34 2cr3 s THR 73 Ca 0.04 0.04 -0.21 0.00 -1.18 0.00 0.00 61.69 60.38 2cr3 s THR 73 Cb -0.14 -3.26 -0.02 0.00 1.34 0.00 0.00 72.50 70.43 2cr3 s THR 73 CO -0.11 0.46 0.67 -0.55 -0.54 0.00 0.00 174.62 174.56 2cr3 s SER 74 N 0.33 6.64 0.06 3.99 0.15 -0.94 -2.34 113.70 121.59 2cr3 s SER 74 Ca 0.05 0.79 0.02 0.00 0.70 0.00 0.00 55.95 57.51 2cr3 s SER 74 Cb -0.12 -2.36 -0.03 0.00 -1.71 0.00 0.00 66.02 61.80 2cr3 s SER 74 CO -0.01 -0.40 -0.07 -0.94 1.20 0.00 0.00 173.24 173.02 2cr3 s SER 75 N 1.43 0.93 0.00 5.45 1.04 -1.26 0.06 113.70 121.35 2cr3 s SER 75 Ca 0.28 -0.67 0.16 0.00 0.48 0.00 0.00 55.95 56.20 2cr3 s SER 75 Cb -0.15 0.05 0.93 0.00 0.10 0.00 0.00 66.02 66.95 2cr3 s SER 75 CO 0.08 -0.27 1.34 -0.81 0.98 0.00 0.00 173.24 174.56 2cr3 n PRO 76 N 1.06 0.49 0.00 4.02 -0.04 -1.26 -1.81 135.00 137.46 2cr3 n PRO 76 Ca -0.20 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.29 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 0.43 -0.04 0.00 0.00 175.50 175.89 2cr3 n SER 77 N -1.00 0.76 0.00 3.54 7.64 -1.26 -5.07 113.62 118.23 2cr3 n SER 77 Ca 0.12 -0.88 0.00 0.00 1.01 0.00 0.00 58.87 59.12 2cr3 n SER 77 Cb 0.05 0.64 0.00 0.00 -1.01 0.00 0.00 64.21 63.90 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 0.88 4.18 3.67 0.23 0.00 -0.75 -5.08 105.19 108.32 2cr3 n GLY 78 Ca 0.02 -0.86 -0.43 0.00 0.00 0.00 0.00 46.02 44.76 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 6.95 0.75 1.61 1.04 -1.26 -4.22 113.70 118.57 2cr3 s SER 79 Ca 0.00 1.78 -0.01 0.00 0.48 0.00 0.00 55.95 58.20 2cr3 s SER 79 Cb 0.00 -2.54 0.15 0.00 0.10 0.00 0.00 66.02 63.72 2cr3 s SER 79 CO 0.00 -0.72 1.01 -0.67 0.98 0.00 0.00 173.24 173.83 2cr3 n ASP 80 N 6.20 1.29 -3.67 7.02 -0.08 -0.99 -4.92 116.55 121.40 2cr3 n ASP 80 Ca 0.13 -2.10 -0.11 0.00 -1.51 0.00 0.00 54.79 51.20 2cr3 n ASP 80 Cb 0.45 -0.66 -0.09 0.00 2.34 0.00 0.00 41.12 43.16 2cr3 n ASP 80 CO 0.00 0.00 0.00 -0.89 0.12 0.00 0.00 177.20 176.43 2cr3 s THR 81 N -3.11 -0.01 -0.11 5.18 2.01 -1.26 -3.00 115.64 115.35 2cr3 s THR 81 Ca 0.66 0.03 0.01 0.00 0.31 0.00 0.00 61.69 62.69 2cr3 s THR 81 Cb -0.04 -0.81 0.02 0.00 0.01 0.00 0.00 72.50 71.68 2cr3 s THR 81 CO 0.44 0.01 -0.11 -0.89 -0.69 0.00 0.00 174.62 173.38 2cr3 s THR 82 N 1.01 1.22 0.38 -0.82 2.01 0.18 -4.87 115.64 114.76 2cr3 s THR 82 Ca -0.06 -0.45 -0.00 0.00 0.31 0.00 0.00 61.69 61.50 2cr3 s THR 82 Cb -0.06 -1.17 -0.03 0.00 0.01 0.00 0.00 72.50 71.25 2cr3 s THR 82 CO -0.09 0.39 0.59 -0.31 -0.69 0.00 0.00 174.62 174.51 2cr3 s TYR 83 N 1.34 3.46 -0.27 4.92 1.51 -1.24 -0.60 117.35 126.47 2cr3 s TYR 83 Ca -0.01 0.38 -0.00 0.00 -1.01 0.00 0.00 57.07 56.43 2cr3 s TYR 83 Cb -0.14 -2.00 0.16 0.00 -0.11 0.00 0.00 41.96 39.87 2cr3 s TYR 83 CO -0.05 0.00 0.45 -0.06 -1.11 0.00 0.00 175.55 174.78 2cr3 s PHE 84 N -2.40 -1.13 -0.54 2.71 0.40 0.64 -2.33 117.98 115.32 2cr3 s PHE 84 Ca 0.42 0.87 -0.28 0.00 -0.60 0.00 0.00 56.93 57.34 2cr3 s PHE 84 Cb -0.10 0.10 0.02 0.00 0.51 0.00 0.00 43.02 43.56 2cr3 s PHE 84 CO 0.37 -0.87 1.26 0.45 0.70 0.00 0.00 175.22 177.14 2cr3 s SER 85 N 2.63 6.39 -0.09 1.36 0.15 0.48 -1.99 113.70 122.63 2cr3 s SER 85 Ca 0.13 0.27 -0.04 0.00 0.70 0.00 0.00 55.95 57.01 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 -0.22 -1.50 0.09 -0.69 1.20 0.00 0.00 173.24 172.12 2cr3 s VAL 86 N 5.20 5.05 -0.24 4.45 1.01 -0.83 0.13 120.40 135.16 2cr3 s VAL 86 Ca 0.48 -0.03 -0.03 0.00 0.00 0.00 0.00 61.98 62.39 2cr3 s VAL 86 Cb -0.09 -3.20 0.10 0.00 0.00 0.00 0.00 36.38 33.19 2cr3 s VAL 86 CO 0.27 0.56 0.19 0.21 0.00 0.00 0.00 175.10 176.33 2cr3 s ASN 87 N -1.14 2.17 -0.29 3.32 2.47 -1.25 -2.68 114.94 117.54 2cr3 s ASN 87 Ca 0.16 -0.67 -0.11 0.00 0.42 0.00 0.00 52.86 52.66 2cr3 s ASN 87 Cb -0.12 0.10 -0.04 0.00 -1.45 0.00 0.00 41.25 39.74 2cr3 s ASN 87 CO 0.06 -0.37 0.19 -0.69 -3.72 0.00 0.00 177.10 172.56 2cr3 s VAL 88 N 2.24 5.18 -0.27 -5.21 1.01 -1.26 -0.33 120.40 121.76 2cr3 s VAL 88 Ca 0.07 0.04 -0.24 0.00 0.00 0.00 0.00 61.98 61.85 2cr3 s VAL 88 Cb -0.15 -3.51 0.09 0.00 0.00 0.00 0.00 36.38 32.80 2cr3 s VAL 88 CO -0.22 0.20 0.81 -0.55 0.00 0.00 0.00 175.10 175.35 2cr3 s SER 89 N 1.73 -0.67 0.59 3.32 0.15 0.13 -3.54 113.70 115.40 2cr3 s SER 89 Ca 0.07 1.27 0.29 0.00 0.70 0.00 0.00 55.95 58.28 2cr3 s SER 89 Cb -0.16 1.29 1.48 0.00 -1.71 0.00 0.00 66.02 66.92 2cr3 s SER 89 CO 0.10 -0.22 1.90 -0.78 1.20 0.00 0.00 173.24 175.44 2cr3 h ASP 90 N 4.94 0.00 -3.39 5.45 1.82 -1.91 -3.34 116.42 119.99 2cr3 h ASP 90 Ca -0.29 0.00 -0.55 0.00 -0.39 0.00 0.00 57.03 55.80 2cr3 h ASP 90 Cb 1.17 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 41.15 2cr3 h ASP 90 CO 0.08 0.00 0.24 0.00 -1.61 0.00 0.00 179.24 177.95 2cr3 s ALA 91 N -4.64 3.24 0.02 -0.78 0.00 -1.26 -4.98 121.76 113.36 2cr3 s ALA 91 Ca -0.04 0.36 0.01 0.00 0.00 0.00 0.00 51.96 52.28 2cr3 s ALA 91 Cb 0.16 -3.16 -0.01 0.00 0.00 0.00 0.00 23.12 20.10 2cr3 s ALA 91 CO 0.56 -0.17 -0.04 -0.51 0.00 0.00 0.00 175.76 175.60 2cr3 s LEU 92 N 0.91 2.14 -0.39 0.00 1.02 -1.26 -4.95 118.68 116.15 2cr3 s LEU 92 Ca 0.45 -0.32 -0.28 0.00 0.02 0.00 0.00 54.13 54.01 2cr3 s LEU 92 Cb -0.20 -0.06 -0.01 0.00 0.02 0.00 0.00 46.19 45.95 2cr3 s LEU 92 CO 0.24 -0.14 1.72 -2.16 0.02 0.00 0.00 176.35 176.03 2cr3 s PRO 93 N -0.89 3.28 -0.05 1.29 0.04 -1.26 -4.89 135.00 132.52 2cr3 s PRO 93 Ca -0.07 1.19 -0.26 0.00 0.04 0.00 0.00 61.00 61.90 2cr3 s PRO 93 Cb -0.06 -4.19 -0.21 0.00 0.04 0.00 0.00 34.50 30.08 2cr3 s PRO 93 CO -0.00 -1.93 1.14 0.77 0.04 0.00 0.00 177.00 177.01 2cr3 h SER 94 N 12.72 -0.01 -2.79 6.66 0.02 -2.01 -3.43 113.55 124.71 2cr3 h SER 94 Ca -0.31 -0.59 -0.56 0.00 -0.84 0.00 0.00 61.79 59.49 2cr3 h SER 94 Cb 1.15 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.67 2cr3 h SER 94 CO 1.07 0.58 1.03 -0.83 -1.14 0.00 0.00 176.83 177.55 2cr3 s GLY 95 N -3.40 1.47 0.05 -3.77 0.00 -1.26 -4.87 107.32 95.53 2cr3 s GLY 95 Ca -0.16 0.59 0.16 0.00 0.00 0.00 0.00 44.72 45.30 2cr3 s GLY 95 CO 0.66 2.82 1.50 -1.55 0.00 0.00 0.00 173.10 176.54 2cr3 n PRO 96 N 7.13 0.04 -3.15 2.90 -0.04 -1.26 -4.53 135.00 136.09 2cr3 n PRO 96 Ca 0.16 0.29 -0.44 0.00 -0.04 0.00 0.00 63.50 63.48 2cr3 n PRO 96 Cb 0.44 -1.57 -0.06 0.00 -0.04 0.00 0.00 33.50 32.27 2cr3 n PRO 96 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 s SER 97 N -3.23 6.23 0.17 3.54 0.15 -1.26 -5.02 113.70 114.28 2cr3 s SER 97 Ca 0.06 -0.84 -0.34 0.00 0.70 0.00 0.00 55.95 55.53 2cr3 s SER 97 Cb 0.09 -2.30 -0.15 0.00 -1.71 0.00 0.00 66.02 61.96 2cr3 s SER 97 CO 0.28 -0.89 1.41 -1.20 1.20 0.00 0.00 173.24 174.05 2cr3 n SER 98 N 6.21 2.39 0.00 5.45 7.64 -1.26 -5.15 113.62 128.90 2cr3 n SER 98 Ca -0.06 1.12 0.11 0.00 1.01 0.00 0.00 58.87 61.05 2cr3 n SER 98 Cb 0.46 -1.34 0.67 0.00 -1.01 0.00 0.00 64.21 62.98 2cr3 n SER 98 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64