#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr3 n SER 2 N 0.00 -4.98 -4.31 1.61 2.88 -1.26 -4.99 113.62 102.57 2cr3 n SER 2 Ca 0.00 -0.48 -0.37 0.00 -1.33 0.00 0.00 58.87 56.69 2cr3 n SER 2 Cb 0.00 -4.46 -0.13 0.00 -0.75 0.00 0.00 64.21 58.87 2cr3 n SER 2 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2cr3 s SER 3 N -3.48 4.94 -0.22 -3.46 0.01 -1.26 -5.07 113.70 105.16 2cr3 s SER 3 Ca 0.40 -0.75 -0.15 0.00 1.31 0.00 0.00 55.95 56.75 2cr3 s SER 3 Cb -0.18 -1.83 0.06 0.00 0.21 0.00 0.00 66.02 64.29 2cr3 s SER 3 CO 0.63 -0.18 0.55 -0.83 0.41 0.00 0.00 173.24 173.83 2cr3 s GLY 4 N 1.46 -0.46 0.39 3.44 0.00 -1.26 -5.17 107.32 105.71 2cr3 s GLY 4 Ca 0.02 1.82 0.04 0.00 0.00 0.00 0.00 44.72 46.60 2cr3 s GLY 4 CO 0.01 1.77 0.15 -0.56 0.00 0.00 0.00 173.10 174.47 2cr3 s SER 5 N 1.04 2.49 -0.67 1.64 0.01 -1.26 -5.05 113.70 111.89 2cr3 s SER 5 Ca -0.06 -1.67 -0.01 0.00 1.31 0.00 0.00 55.95 55.52 2cr3 s SER 5 Cb -0.06 0.49 0.43 0.00 0.21 0.00 0.00 66.02 67.10 2cr3 s SER 5 CO -0.10 -0.94 1.98 -0.24 0.41 0.00 0.00 173.24 174.35 2cr3 n SER 6 N -1.30 7.49 0.00 2.44 2.88 -1.26 -4.94 113.62 118.94 2cr3 n SER 6 Ca -0.03 -3.80 0.00 0.00 -1.33 0.00 0.00 58.87 53.71 2cr3 n SER 6 Cb 0.65 -0.95 0.00 0.00 -0.75 0.00 0.00 64.21 63.15 2cr3 n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr3 n GLY 7 N -0.84 3.39 3.31 0.46 0.00 -1.26 -5.17 105.19 105.08 2cr3 n GLY 7 Ca 0.60 -1.32 -0.15 0.00 0.00 0.00 0.00 46.02 45.14 2cr3 n GLY 7 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2cr3 s VAL 8 N 0.00 0.00 -0.25 1.61 -7.23 -1.26 -5.15 120.40 108.12 2cr3 s VAL 8 Ca 0.00 -1.89 -0.05 0.00 -1.81 0.00 0.00 61.98 58.23 2cr3 s VAL 8 Cb 0.00 -2.50 -0.01 0.00 0.56 0.00 0.00 36.38 34.43 2cr3 s VAL 8 CO 0.00 0.00 0.02 -1.83 -0.31 0.00 0.00 175.10 172.98 2cr3 s GLU 9 N -3.68 3.33 -0.55 4.82 -1.05 -1.26 -5.06 118.70 115.25 2cr3 s GLU 9 Ca 0.37 -0.68 -0.02 0.00 -0.15 0.00 0.00 54.97 54.50 2cr3 s GLU 9 Cb 0.03 -3.19 0.14 0.00 -0.44 0.00 0.00 34.13 30.68 2cr3 s GLU 9 CO 0.19 -0.28 0.35 0.08 0.95 0.00 0.00 175.26 176.55 2cr3 s VAL 10 N 1.51 3.41 -0.15 1.83 1.01 -1.26 -3.45 120.40 123.29 2cr3 s VAL 10 Ca 0.05 -2.78 -0.29 0.00 0.00 0.00 0.00 61.98 58.96 2cr3 s VAL 10 Cb -0.15 -3.27 -0.06 0.00 0.00 0.00 0.00 36.38 32.90 2cr3 s VAL 10 CO -0.00 -0.81 2.07 -0.70 0.00 0.00 0.00 175.10 175.66 2cr3 s GLU 11 N 0.22 3.49 0.33 2.72 2.12 -1.01 -4.63 118.70 121.94 2cr3 s GLU 11 Ca 0.15 2.13 -0.20 0.00 0.36 0.00 0.00 54.97 57.41 2cr3 s GLU 11 Cb -0.22 -4.27 -0.10 0.00 0.26 0.00 0.00 34.13 29.81 2cr3 s GLU 11 CO -0.03 -1.69 0.83 0.45 -0.54 0.00 0.00 175.26 174.28 2cr3 s SER 12 N 6.71 6.99 0.08 -1.70 0.15 -1.26 0.79 113.70 125.46 2cr3 s SER 12 Ca 0.93 1.53 -0.05 0.00 0.70 0.00 0.00 55.95 59.07 2cr3 s SER 12 Cb -0.34 -2.47 -0.02 0.00 -1.71 0.00 0.00 66.02 61.47 2cr3 s SER 12 CO 0.36 -0.17 0.10 -0.36 1.20 0.00 0.00 173.24 174.37 2cr3 s PHE 13 N -1.87 0.38 -0.17 3.44 0.40 0.38 -4.85 117.98 115.68 2cr3 s PHE 13 Ca 0.53 -0.85 -0.07 0.00 -0.60 0.00 0.00 56.93 55.94 2cr3 s PHE 13 Cb -0.13 -0.23 0.07 0.00 0.51 0.00 0.00 43.02 43.25 2cr3 s PHE 13 CO 0.18 -0.49 0.38 -1.17 0.70 0.00 0.00 175.22 174.82 2cr3 s LEU 14 N -2.91 -0.34 0.00 -0.37 1.98 -1.26 -3.25 118.68 112.53 2cr3 s LEU 14 Ca 0.08 0.87 0.01 0.00 -2.89 0.00 0.00 54.13 52.20 2cr3 s LEU 14 Cb 0.06 1.21 -0.00 0.00 0.66 0.00 0.00 46.19 48.12 2cr3 s LEU 14 CO -0.09 -0.22 0.21 1.33 -1.89 0.00 0.00 176.35 175.70 2cr3 n VAL 15 N 4.92 0.00 -4.37 1.68 0.24 0.57 -4.96 118.33 116.41 2cr3 n VAL 15 Ca -0.14 -1.07 -0.18 0.00 -2.04 0.00 0.00 64.34 60.90 2cr3 n VAL 15 Cb 0.52 0.60 -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 -3.38 1.70 -0.88 6.34 -3.43 -1.25 0.15 115.29 114.53 2cr3 s HIS 16 Ca 0.18 -1.06 -0.25 0.00 -0.80 0.00 0.00 55.06 53.13 2cr3 s HIS 16 Cb 0.00 -1.04 -0.04 0.00 -1.43 0.00 0.00 32.58 30.07 2cr3 s HIS 16 CO 0.13 -0.16 1.94 -1.25 -2.00 0.00 0.00 174.74 173.39 2cr3 s PRO 17 N -3.95 2.56 0.00 -0.38 0.04 -1.26 -2.28 135.00 129.73 2cr3 s PRO 17 Ca 0.36 -0.21 0.00 0.00 0.04 0.00 0.00 61.00 61.19 2cr3 s PRO 17 Cb 0.08 -5.00 0.00 0.00 0.04 0.00 0.00 34.50 29.61 2cr3 s PRO 17 CO 0.14 -3.32 0.00 0.41 0.04 0.00 0.00 177.00 174.27 2cr3 n GLY 18 N 6.75 0.38 1.91 0.56 0.00 -0.49 -4.92 105.19 109.38 2cr3 n GLY 18 Ca 0.38 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.28 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 0.41 -4.24 1.61 9.92 -0.97 -4.04 116.55 119.24 2cr3 n ASP 19 Ca 0.00 -1.43 -0.38 0.00 -0.53 0.00 0.00 54.79 52.46 2cr3 n ASP 19 Cb 0.00 -0.39 -0.12 0.00 -0.64 0.00 0.00 41.12 39.97 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 4.61 -0.66 0.64 2.96 -1.26 -1.09 118.68 123.87 2cr3 s LEU 20 Ca 0.34 -1.36 -0.27 0.00 -0.22 0.00 0.00 54.13 52.62 2cr3 s LEU 20 Cb -0.01 -1.88 0.02 0.00 0.50 0.00 0.00 46.19 44.82 2cr3 s LEU 20 CO 0.23 -0.40 1.33 -0.22 -1.32 0.00 0.00 176.35 175.97 2cr3 s LEU 21 N 1.36 3.28 -0.14 -0.68 2.96 -0.45 -4.87 118.68 120.14 2cr3 s LEU 21 Ca 0.00 -0.13 -0.04 0.00 -0.22 0.00 0.00 54.13 53.75 2cr3 s LEU 21 Cb -0.21 -2.78 -0.03 0.00 0.50 0.00 0.00 46.19 43.67 2cr3 s LEU 21 CO 0.01 -1.78 -0.01 -1.10 -1.32 0.00 0.00 176.35 172.15 2cr3 s GLN 22 N 5.63 3.49 0.27 1.98 -0.21 -1.26 -1.02 119.66 128.54 2cr3 s GLN 22 Ca 0.42 -0.46 0.04 0.00 0.02 0.00 0.00 55.36 55.39 2cr3 s GLN 22 Cb -0.09 -2.92 -0.06 0.00 1.00 0.00 0.00 33.01 30.95 2cr3 s GLN 22 CO 0.20 0.40 0.01 -0.51 -2.12 0.00 0.00 175.29 173.26 2cr3 s LEU 23 N -0.04 2.23 -0.03 2.90 1.43 0.72 -4.95 118.68 120.93 2cr3 s LEU 23 Ca 0.03 -1.27 -0.04 0.00 -1.03 0.00 0.00 54.13 51.82 2cr3 s LEU 23 Cb -0.13 -0.37 0.01 0.00 0.03 0.00 0.00 46.19 45.73 2cr3 s LEU 23 CO 0.02 -0.51 0.10 -0.60 0.23 0.00 0.00 176.35 175.59 2cr3 s ARG 24 N -3.85 0.21 -0.17 1.70 3.52 -1.26 -2.36 118.95 116.74 2cr3 s ARG 24 Ca 0.31 -0.03 -0.01 0.00 -0.13 0.00 0.00 55.73 55.88 2cr3 s ARG 24 Cb 0.06 0.09 -0.00 0.00 -1.56 0.00 0.00 34.95 33.54 2cr3 s ARG 24 CO 0.12 -0.04 -0.13 0.00 -0.81 0.00 0.00 175.30 174.44 2cr3 s ARG 26 N 0.92 3.61 0.47 0.00 0.52 -1.26 -4.89 118.95 118.32 2cr3 s ARG 26 Ca -0.03 1.44 0.07 0.00 -0.52 0.00 0.00 55.73 56.69 2cr3 s ARG 26 Cb -0.15 -4.08 0.03 0.00 0.52 0.00 0.00 34.95 31.27 2cr3 s ARG 26 CO -0.01 -1.52 0.64 -0.51 0.02 0.00 0.00 175.30 173.92 2cr3 s LEU 27 N 5.77 3.50 0.00 2.53 1.43 -1.26 -4.97 118.68 125.69 2cr3 s LEU 27 Ca 0.72 -0.45 0.01 0.00 -1.03 0.00 0.00 54.13 53.37 2cr3 s LEU 27 Cb -0.22 -2.48 -0.00 0.00 0.03 0.00 0.00 46.19 43.52 2cr3 s LEU 27 CO 0.31 -0.93 0.02 0.54 0.23 0.00 0.00 176.35 176.52 2cr3 n ARG 28 N -2.00 1.18 0.00 1.70 1.74 -1.26 -5.03 116.66 112.99 2cr3 n ARG 28 Ca 0.10 -1.77 0.13 0.00 -0.77 0.00 0.00 57.85 55.54 2cr3 n ARG 28 Cb 0.60 0.63 0.48 0.00 -1.02 0.00 0.00 32.46 33.15 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 -1.37 0.73 -0.04 0.55 -0.08 -1.26 -3.91 116.55 111.17 2cr3 n ASP 29 Ca -0.08 -0.69 -0.04 0.00 -1.51 0.00 0.00 54.79 52.48 2cr3 n ASP 29 Cb 0.31 0.03 -0.06 0.00 2.34 0.00 0.00 41.12 43.74 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 -0.84 3.09 -3.15 1.67 5.68 -1.26 -5.04 116.55 116.70 2cr3 n ASP 30 Ca 0.13 0.00 -0.37 0.00 -0.50 0.00 0.00 54.79 54.05 2cr3 n ASP 30 Cb 0.32 0.70 -0.03 0.00 -1.14 0.00 0.00 41.12 40.96 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 -2.28 0.97 -0.03 2.12 0.31 -1.25 -4.51 118.33 113.65 2cr3 n VAL 31 Ca -0.12 -0.24 -0.04 0.00 -0.01 0.00 0.00 64.34 63.93 2cr3 n VAL 31 Cb 0.74 0.00 -0.04 0.00 -0.91 0.00 0.00 33.84 33.63 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 2.24 -4.08 5.55 6.02 0.25 -4.94 117.38 123.24 2cr3 n GLN 32 Ca 0.13 0.01 -0.15 0.00 -0.01 0.00 0.00 57.00 56.98 2cr3 n GLN 32 Cb 0.14 -1.15 -0.04 0.00 1.02 0.00 0.00 30.24 30.21 2cr3 n GLN 32 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 2cr3 s SER 33 N -4.01 0.94 0.03 1.08 0.01 -1.16 -4.97 113.70 105.62 2cr3 s SER 33 Ca -0.05 -1.50 0.01 0.00 1.31 0.00 0.00 55.95 55.72 2cr3 s SER 33 Cb 0.02 0.68 -0.02 0.00 0.21 0.00 0.00 66.02 66.91 2cr3 s SER 33 CO 0.22 -1.32 -0.04 -0.63 0.41 0.00 0.00 173.24 171.87 2cr3 s ILE 34 N -2.98 0.25 -0.29 1.44 1.01 -1.26 -1.80 121.20 117.57 2cr3 s ILE 34 Ca 0.30 -0.89 -0.01 0.00 0.00 0.00 0.00 60.65 60.05 2cr3 s ILE 34 Cb -0.01 -0.36 0.09 0.00 0.01 0.00 0.00 42.46 42.19 2cr3 s ILE 34 CO 0.21 -0.41 0.08 0.21 0.00 0.00 0.00 174.94 175.03 2cr3 s ASN 35 N -1.37 3.86 0.09 3.58 2.47 0.57 -4.92 114.94 119.22 2cr3 s ASN 35 Ca -0.12 -1.50 -0.30 0.00 0.42 0.00 0.00 52.86 51.36 2cr3 s ASN 35 Cb -0.09 -0.83 -0.05 0.00 -1.45 0.00 0.00 41.25 38.82 2cr3 s ASN 35 CO -0.00 -0.39 1.01 0.26 -3.72 0.00 0.00 177.10 174.26 2cr3 s TRP 36 N 1.65 3.70 0.14 0.43 0.52 -1.26 -0.11 118.94 124.02 2cr3 s TRP 36 Ca 0.08 1.69 0.03 0.00 0.02 0.00 0.00 56.10 57.92 2cr3 s TRP 36 Cb -0.17 -3.15 -0.04 0.00 -1.15 0.00 0.00 33.47 28.96 2cr3 s TRP 36 CO -0.22 -0.13 -0.06 -0.51 0.02 0.00 0.00 176.95 176.04 2cr3 s LEU 37 N 0.26 2.41 -0.21 2.99 1.43 0.23 -0.76 118.68 125.02 2cr3 s LEU 37 Ca 0.50 -1.06 -0.05 0.00 -1.03 0.00 0.00 54.13 52.48 2cr3 s LEU 37 Cb -0.24 -0.19 0.11 0.00 0.03 0.00 0.00 46.19 45.90 2cr3 s LEU 37 CO 0.30 -0.44 0.41 -0.60 0.23 0.00 0.00 176.35 176.25 2cr3 s ARG 38 N -3.82 0.33 -1.54 1.70 3.52 0.16 -0.52 118.95 118.79 2cr3 s ARG 38 Ca 0.17 0.86 0.00 0.00 -0.13 0.00 0.00 55.73 56.64 2cr3 s ARG 38 Cb 0.04 0.06 0.00 0.00 -1.56 0.00 0.00 34.95 33.50 2cr3 s ARG 38 CO 0.00 -0.39 0.00 -3.47 -0.81 0.00 0.00 175.30 170.63 2cr3 n ASP 39 N 5.38 -4.88 -0.63 -2.12 -0.08 -0.44 -2.83 116.55 110.96 2cr3 n ASP 39 Ca -0.07 0.17 0.00 0.00 -1.51 0.00 0.00 54.79 53.39 2cr3 n ASP 39 Cb 0.50 -3.90 0.00 0.00 2.34 0.00 0.00 41.12 40.05 2cr3 n ASP 39 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2cr3 n GLY 40 N -1.00 0.74 3.52 0.27 0.00 -1.26 -5.04 105.19 102.41 2cr3 n GLY 40 Ca -0.18 -0.51 -0.14 0.00 0.00 0.00 0.00 46.02 45.19 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 -2.81 0.00 0.28 1.61 0.11 -1.13 -5.14 120.40 113.32 2cr3 s VAL 41 Ca 0.00 0.00 -0.30 0.00 -2.93 0.00 0.00 61.98 58.75 2cr3 s VAL 41 Cb 0.00 -1.00 -0.12 0.00 -1.53 0.00 0.00 36.38 33.73 2cr3 s VAL 41 CO 0.00 0.00 1.45 1.67 -3.33 0.00 0.00 175.10 174.89 2cr3 n GLN 42 N 0.54 2.30 -3.10 1.54 -0.06 -1.26 0.37 117.38 117.71 2cr3 n GLN 42 Ca -0.15 0.82 -0.31 0.00 -2.00 0.00 0.00 57.00 55.35 2cr3 n GLN 42 Cb 0.59 -2.51 -0.05 0.00 -4.06 0.00 0.00 30.24 24.22 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 -0.40 4.00 0.06 1.69 2.96 0.06 -4.70 118.68 122.35 2cr3 s LEU 43 Ca 0.64 1.12 0.05 0.00 -0.22 0.00 0.00 54.13 55.71 2cr3 s LEU 43 Cb -0.58 -3.94 -0.03 0.00 0.50 0.00 0.00 46.19 42.15 2cr3 s LEU 43 CO 0.52 -0.25 -0.14 0.00 -1.32 0.00 0.00 176.35 175.17 2cr3 s ALA 44 N -2.11 1.11 0.22 5.97 0.00 -1.26 -4.93 121.76 120.77 2cr3 s ALA 44 Ca 0.51 -0.92 0.04 0.00 0.00 0.00 0.00 51.96 51.59 2cr3 s ALA 44 Cb -0.10 -0.11 -0.03 0.00 0.00 0.00 0.00 23.12 22.87 2cr3 s ALA 44 CO 0.24 0.17 0.35 -1.21 0.00 0.00 0.00 175.76 175.31 2cr3 s GLU 45 N -1.53 3.45 0.32 0.00 2.02 -1.26 -4.87 118.70 116.82 2cr3 s GLU 45 Ca -0.02 -0.68 -0.11 0.00 0.02 0.00 0.00 54.97 54.18 2cr3 s GLU 45 Cb -0.09 -2.90 0.04 0.00 0.10 0.00 0.00 34.13 31.28 2cr3 s GLU 45 CO 0.02 0.44 0.62 -1.13 0.02 0.00 0.00 175.26 175.23 2cr3 n SER 46 N -1.17 -1.80 -0.51 -0.19 3.41 0.84 -4.92 113.62 109.29 2cr3 n SER 46 Ca -0.08 -2.33 0.42 0.00 -0.26 0.00 0.00 58.87 56.62 2cr3 n SER 46 Cb 0.56 3.02 0.70 0.00 -0.26 0.00 0.00 64.21 68.23 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 -1.46 0.18 -0.08 4.04 3.02 -1.26 -2.16 115.26 117.54 2cr3 n ASN 47 Ca -0.06 1.33 -0.07 0.00 -0.03 0.00 0.00 54.58 55.75 2cr3 n ASN 47 Cb 0.49 -0.66 -0.02 0.00 -0.61 0.00 0.00 39.78 38.98 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 -4.60 0.46 -2.04 3.52 1.74 -1.26 -4.82 116.66 109.65 2cr3 n ARG 48 Ca 0.41 0.27 -0.41 0.00 -0.77 0.00 0.00 57.85 57.35 2cr3 n ARG 48 Cb 1.64 -1.41 -0.02 0.00 -1.02 0.00 0.00 32.46 31.65 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 -2.55 2.65 -0.17 0.55 2.01 -0.92 -1.89 115.64 115.33 2cr3 s THR 49 Ca -0.23 0.60 -0.04 0.00 0.31 0.00 0.00 61.69 62.33 2cr3 s THR 49 Cb 0.03 -3.38 0.07 0.00 0.01 0.00 0.00 72.50 69.23 2cr3 s THR 49 CO 0.33 0.12 0.12 -0.60 -0.69 0.00 0.00 174.62 173.90 2cr3 s ARG 50 N -1.08 0.08 -0.58 4.92 6.06 0.65 -0.11 118.95 128.89 2cr3 s ARG 50 Ca 0.54 0.04 -0.17 0.00 -2.50 0.00 0.00 55.73 53.64 2cr3 s ARG 50 Cb -0.41 -1.54 0.12 0.00 0.06 0.00 0.00 34.95 33.18 2cr3 s ARG 50 CO 0.49 -0.63 0.62 0.42 -2.50 0.00 0.00 175.30 173.69 2cr3 s ILE 51 N 2.19 5.04 -1.12 4.11 1.01 -1.26 -0.10 121.20 131.07 2cr3 s ILE 51 Ca 0.03 -1.31 0.02 0.00 0.00 0.00 0.00 60.65 59.39 2cr3 s ILE 51 Cb -0.16 -4.42 0.11 0.00 0.01 0.00 0.00 42.46 38.00 2cr3 s ILE 51 CO -0.09 -1.01 0.76 0.35 0.00 0.00 0.00 174.94 174.95 2cr3 n THR 52 N 5.33 0.35 0.00 2.92 -2.24 0.10 -4.91 114.28 115.84 2cr3 n THR 52 Ca -0.10 -0.19 0.00 0.00 -2.27 0.00 0.00 64.05 61.49 2cr3 n THR 52 Cb 0.42 -0.36 0.00 0.00 -2.10 0.00 0.00 70.33 68.29 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 0.21 1.87 0.14 3.38 0.00 -1.26 -4.41 105.19 105.12 2cr3 n GLY 53 Ca 0.04 -0.64 0.07 0.00 0.00 0.00 0.00 46.02 45.49 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 2.16 -4.52 1.61 0.28 -1.26 -4.80 120.64 114.10 2cr3 n GLU 54 Ca 0.00 -0.32 -0.21 0.00 -0.16 0.00 0.00 57.16 56.48 2cr3 n GLU 54 Cb 0.00 -1.18 -0.15 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 -2.08 0.97 -0.00 3.44 2.02 -1.26 0.20 118.70 121.98 2cr3 s GLU 55 Ca 0.08 -0.42 0.07 0.00 0.02 0.00 0.00 54.97 54.72 2cr3 s GLU 55 Cb 0.11 -0.93 -0.03 0.00 0.10 0.00 0.00 34.13 33.38 2cr3 s GLU 55 CO 0.48 0.25 -0.20 0.08 0.02 0.00 0.00 175.26 175.88 2cr3 s VAL 56 N -0.24 2.56 -0.05 2.63 1.01 -1.00 0.03 120.40 125.33 2cr3 s VAL 56 Ca 0.04 -1.05 -0.02 0.00 0.00 0.00 0.00 61.98 60.95 2cr3 s VAL 56 Cb -0.05 -1.99 0.03 0.00 0.00 0.00 0.00 36.38 34.37 2cr3 s VAL 56 CO -0.00 0.49 0.06 -0.70 0.00 0.00 0.00 175.10 174.94 2cr3 s GLU 57 N -0.95 0.02 -0.27 2.72 2.12 0.86 -0.20 118.70 123.00 2cr3 s GLU 57 Ca 0.12 0.31 0.03 0.00 0.36 0.00 0.00 54.97 55.78 2cr3 s GLU 57 Cb -0.10 -0.67 0.07 0.00 0.26 0.00 0.00 34.13 33.68 2cr3 s GLU 57 CO 0.01 -0.35 -0.08 0.08 -0.54 0.00 0.00 175.26 174.38 2cr3 s VAL 58 N 2.14 2.08 0.44 3.70 1.01 -0.19 0.24 120.40 129.82 2cr3 s VAL 58 Ca 0.05 -1.67 -0.23 0.00 0.00 0.00 0.00 61.98 60.13 2cr3 s VAL 58 Cb -0.12 -2.26 -0.08 0.00 0.00 0.00 0.00 36.38 33.92 2cr3 s VAL 58 CO -0.04 -0.12 1.09 -1.10 0.00 0.00 0.00 175.10 174.93 2cr3 s GLN 59 N 1.12 3.94 -1.53 2.72 -0.21 -0.79 -1.34 119.66 123.56 2cr3 s GLN 59 Ca -0.06 1.60 -0.12 0.00 0.02 0.00 0.00 55.36 56.80 2cr3 s GLN 59 Cb -0.20 -2.42 0.08 0.00 1.00 0.00 0.00 33.01 31.48 2cr3 s GLN 59 CO -0.06 -0.36 0.85 -3.47 -2.12 0.00 0.00 175.29 170.13 2cr3 n ASP 60 N -0.38 -3.54 -4.03 5.90 2.03 -0.49 -4.72 116.55 111.31 2cr3 n ASP 60 Ca 0.07 -0.86 -0.37 0.00 0.52 0.00 0.00 54.79 54.15 2cr3 n ASP 60 Cb 0.49 -3.55 0.04 0.00 -0.72 0.00 0.00 41.12 37.39 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 -4.68 -3.97 1.67 3.41 -0.25 -4.03 113.62 102.93 2cr3 n SER 61 Ca -0.03 0.12 -0.08 0.00 -0.26 0.00 0.00 58.87 58.61 2cr3 n SER 61 Cb 0.55 -0.70 -0.08 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 -2.03 0.15 -2.00 -3.33 -7.23 -1.26 -1.40 120.40 103.30 2cr3 s VAL 62 Ca 0.40 -1.47 0.13 0.00 -1.81 0.00 0.00 61.98 59.24 2cr3 s VAL 62 Cb -0.08 -1.55 0.38 0.00 0.56 0.00 0.00 36.38 35.69 2cr3 s VAL 62 CO 0.76 -0.67 1.22 -0.81 -0.31 0.00 0.00 175.10 175.28 2cr3 n PRO 63 N -0.04 0.49 -0.03 4.82 -0.04 -1.24 -2.09 135.00 136.86 2cr3 n PRO 63 Ca -0.12 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.38 2cr3 n PRO 63 Cb 0.62 -1.43 -0.15 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 -0.93 2.38 0.14 0.55 0.00 -1.26 -4.32 120.51 117.07 2cr3 n ALA 64 Ca 0.10 -0.70 0.10 0.00 0.00 0.00 0.00 53.44 52.94 2cr3 n ALA 64 Cb 0.05 -0.53 0.05 0.00 0.00 0.00 0.00 19.45 19.02 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 -0.15 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.56 2cr3 h ASP 65 Cb 1.29 0.00 0.18 0.00 0.22 0.00 0.00 39.33 41.02 2cr3 h ASP 65 CO 0.01 0.09 -0.79 -1.20 -1.72 0.00 0.00 179.24 175.62 2cr3 n SER 66 N -2.88 -2.77 0.00 6.45 7.64 -1.20 -4.95 113.62 115.91 2cr3 n SER 66 Ca 0.01 -0.27 0.00 0.00 1.01 0.00 0.00 58.87 59.62 2cr3 n SER 66 Cb 0.58 -0.82 0.00 0.00 -1.01 0.00 0.00 64.21 62.96 2cr3 n SER 66 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 67 N 2.36 0.74 3.16 0.23 0.00 -1.18 -4.99 105.19 105.50 2cr3 n GLY 67 Ca 0.03 -1.79 -0.39 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 5.49 0.42 0.99 2.96 -1.26 -1.58 118.68 125.70 2cr3 s LEU 68 Ca 0.00 -2.10 -0.22 0.00 -0.22 0.00 0.00 54.13 51.58 2cr3 s LEU 68 Cb 0.00 -1.92 -0.10 0.00 0.50 0.00 0.00 46.19 44.67 2cr3 s LEU 68 CO 0.00 -0.59 1.00 -0.31 -1.32 0.00 0.00 176.35 175.13 2cr3 s TYR 69 N 1.06 3.29 -0.18 5.38 1.51 -0.54 -1.33 117.35 126.54 2cr3 s TYR 69 Ca 0.09 1.64 -0.04 0.00 -1.01 0.00 0.00 57.07 57.75 2cr3 s TYR 69 Cb -0.24 -2.99 0.08 0.00 -0.11 0.00 0.00 41.96 38.71 2cr3 s TYR 69 CO -0.03 -0.36 0.19 0.00 -1.11 0.00 0.00 175.55 174.25 2cr3 s ALA 70 N -1.90 -0.14 -0.21 3.71 0.00 0.33 -0.24 121.76 123.30 2cr3 s ALA 70 Ca 0.60 0.22 -0.15 0.00 0.00 0.00 0.00 51.96 52.64 2cr3 s ALA 70 Cb -0.16 -1.19 -0.04 0.00 0.00 0.00 0.00 23.12 21.73 2cr3 s ALA 70 CO 0.20 -1.09 0.35 0.00 0.00 0.00 0.00 175.76 175.22 2cr3 s VAL 72 N 1.31 2.84 -0.20 0.00 1.01 0.85 -1.01 120.40 125.19 2cr3 s VAL 72 Ca 0.16 -0.69 -0.09 0.00 0.00 0.00 0.00 61.98 61.37 2cr3 s VAL 72 Cb -0.15 -2.24 -0.05 0.00 0.00 0.00 0.00 36.38 33.95 2cr3 s VAL 72 CO 0.07 0.49 0.10 0.42 0.00 0.00 0.00 175.10 176.18 2cr3 s THR 73 N 1.15 5.08 -0.46 3.92 -4.23 -0.92 0.21 115.64 120.39 2cr3 s THR 73 Ca 0.01 0.07 -0.23 0.00 -1.18 0.00 0.00 61.69 60.36 2cr3 s THR 73 Cb -0.14 -3.31 0.03 0.00 1.34 0.00 0.00 72.50 70.41 2cr3 s THR 73 CO -0.04 0.44 0.79 -0.44 -0.54 0.00 0.00 174.62 174.83 2cr3 s SER 74 N 0.46 6.40 0.20 3.99 0.01 -0.75 -2.60 113.70 121.42 2cr3 s SER 74 Ca 0.06 -0.16 0.11 0.00 1.31 0.00 0.00 55.95 57.26 2cr3 s SER 74 Cb -0.12 -2.38 -0.04 0.00 0.21 0.00 0.00 66.02 63.68 2cr3 s SER 74 CO -0.00 -0.93 -0.22 -0.94 0.41 0.00 0.00 173.24 171.56 2cr3 s SER 75 N 2.20 3.27 0.00 2.44 1.04 -0.98 -0.59 113.70 121.08 2cr3 s SER 75 Ca 0.29 -0.90 0.14 0.00 0.48 0.00 0.00 55.95 55.96 2cr3 s SER 75 Cb -0.12 -0.24 0.85 0.00 0.10 0.00 0.00 66.02 66.60 2cr3 s SER 75 CO 0.22 0.06 1.27 -0.81 0.98 0.00 0.00 173.24 174.96 2cr3 n PRO 76 N 0.08 0.49 -0.00 4.02 -0.04 -1.26 -1.91 135.00 136.38 2cr3 n PRO 76 Ca -0.11 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.38 2cr3 n PRO 76 Cb 0.57 -1.46 -0.04 0.00 -0.04 0.00 0.00 33.50 32.53 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 -0.96 1.23 0.00 3.54 7.64 -1.26 -5.11 113.62 118.71 2cr3 n SER 77 Ca 0.11 -0.46 0.00 0.00 1.01 0.00 0.00 58.87 59.52 2cr3 n SER 77 Cb 0.05 1.09 0.00 0.00 -1.01 0.00 0.00 64.21 64.34 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 1.43 -0.54 3.20 0.23 0.00 -0.80 -5.11 105.19 103.60 2cr3 n GLY 78 Ca 0.01 -0.21 0.04 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.29 0.63 1.61 1.04 -1.26 -2.33 113.70 108.10 2cr3 s SER 79 Ca 0.00 0.90 -0.10 0.00 0.48 0.00 0.00 55.95 57.23 2cr3 s SER 79 Cb 0.00 2.12 -0.02 0.00 0.10 0.00 0.00 66.02 68.23 2cr3 s SER 79 CO 0.00 -0.24 1.02 -0.62 0.98 0.00 0.00 173.24 174.38 2cr3 s ASP 80 N 2.87 5.90 -0.15 7.02 -1.08 -1.07 -4.88 116.67 125.27 2cr3 s ASP 80 Ca 0.17 1.21 -0.07 0.00 -0.52 0.00 0.00 52.55 53.34 2cr3 s ASP 80 Cb -0.14 -2.19 0.07 0.00 -1.46 0.00 0.00 42.92 39.20 2cr3 s ASP 80 CO -0.20 -1.03 0.34 -0.89 0.52 0.00 0.00 175.17 173.91 2cr3 s THR 81 N -3.19 -0.32 -0.16 1.71 2.01 -1.25 -2.17 115.64 112.28 2cr3 s THR 81 Ca 0.55 0.18 0.01 0.00 0.31 0.00 0.00 61.69 62.75 2cr3 s THR 81 Cb -0.11 -0.53 0.02 0.00 0.01 0.00 0.00 72.50 71.89 2cr3 s THR 81 CO 0.52 0.08 -0.20 -0.89 -0.69 0.00 0.00 174.62 173.43 2cr3 s THR 82 N 2.01 2.01 0.34 -0.82 2.01 -0.18 -4.91 115.64 116.10 2cr3 s THR 82 Ca -0.04 -0.92 -0.02 0.00 0.31 0.00 0.00 61.69 61.01 2cr3 s THR 82 Cb -0.11 -1.81 -0.04 0.00 0.01 0.00 0.00 72.50 70.55 2cr3 s THR 82 CO -0.11 0.54 0.58 -0.31 -0.69 0.00 0.00 174.62 174.63 2cr3 s TYR 83 N 1.13 3.50 -0.23 4.92 2.02 -1.22 -0.83 117.35 126.65 2cr3 s TYR 83 Ca 0.01 0.53 -0.03 0.00 -0.37 0.00 0.00 57.07 57.20 2cr3 s TYR 83 Cb -0.14 -2.03 0.12 0.00 -0.40 0.00 0.00 41.96 39.51 2cr3 s TYR 83 CO -0.09 0.08 0.34 -0.06 -1.57 0.00 0.00 175.55 174.26 2cr3 s PHE 84 N -2.29 -0.69 -0.64 2.71 0.40 0.66 -2.39 117.98 115.74 2cr3 s PHE 84 Ca 0.42 0.75 -0.25 0.00 -0.60 0.00 0.00 56.93 57.26 2cr3 s PHE 84 Cb -0.10 -0.05 0.05 0.00 0.51 0.00 0.00 43.02 43.43 2cr3 s PHE 84 CO 0.35 -0.67 1.06 0.45 0.70 0.00 0.00 175.22 177.12 2cr3 s SER 85 N 2.50 6.24 0.06 1.36 0.15 0.24 -1.46 113.70 122.79 2cr3 s SER 85 Ca 0.10 -0.57 0.00 0.00 0.70 0.00 0.00 55.95 56.19 2cr3 s SER 85 Cb -0.15 -2.47 -0.04 0.00 -1.71 0.00 0.00 66.02 61.65 2cr3 s SER 85 CO -0.15 -1.49 0.20 -0.69 1.20 0.00 0.00 173.24 172.31 2cr3 s VAL 86 N 4.56 5.33 -0.26 4.45 1.01 -0.61 0.14 120.40 135.02 2cr3 s VAL 86 Ca 0.30 -0.42 -0.01 0.00 0.00 0.00 0.00 61.98 61.84 2cr3 s VAL 86 Cb -0.12 -3.60 0.14 0.00 0.00 0.00 0.00 36.38 32.79 2cr3 s VAL 86 CO 0.15 0.13 0.35 0.21 0.00 0.00 0.00 175.10 175.95 2cr3 s ASN 87 N -2.52 0.65 -0.28 3.32 2.47 -1.20 -3.13 114.94 114.25 2cr3 s ASN 87 Ca 0.35 -0.13 -0.11 0.00 0.42 0.00 0.00 52.86 53.39 2cr3 s ASN 87 Cb -0.13 0.93 -0.05 0.00 -1.45 0.00 0.00 41.25 40.55 2cr3 s ASN 87 CO 0.28 -0.33 0.19 -0.69 -3.72 0.00 0.00 177.10 172.82 2cr3 s VAL 88 N 2.49 5.30 -0.28 -5.21 1.01 -1.26 -0.32 120.40 122.13 2cr3 s VAL 88 Ca 0.11 0.16 -0.24 0.00 0.00 0.00 0.00 61.98 62.02 2cr3 s VAL 88 Cb -0.15 -3.52 0.10 0.00 0.00 0.00 0.00 36.38 32.81 2cr3 s VAL 88 CO -0.21 0.25 0.86 -0.55 0.00 0.00 0.00 175.10 175.44 2cr3 s SER 89 N 1.76 -0.63 0.51 3.32 0.15 0.12 -3.59 113.70 115.34 2cr3 s SER 89 Ca 0.07 1.18 0.24 0.00 0.70 0.00 0.00 55.95 58.14 2cr3 s SER 89 Cb -0.16 1.21 1.33 0.00 -1.71 0.00 0.00 66.02 66.69 2cr3 s SER 89 CO 0.11 -0.20 1.95 -2.24 1.20 0.00 0.00 173.24 174.06 2cr3 h ASP 90 N 4.93 0.10 -3.23 5.45 2.03 -1.91 -3.34 116.42 120.46 2cr3 h ASP 90 Ca -0.29 0.01 -0.56 0.00 -0.73 0.00 0.00 57.03 55.46 2cr3 h ASP 90 Cb 1.18 -0.01 -0.04 0.00 -0.83 0.00 0.00 39.33 39.62 2cr3 h ASP 90 CO 0.09 0.05 0.60 0.00 -1.03 0.00 0.00 179.24 178.95 2cr3 s ALA 91 N -5.11 3.44 0.16 4.15 0.00 -1.26 -4.97 121.76 118.18 2cr3 s ALA 91 Ca -0.06 0.36 0.08 0.00 0.00 0.00 0.00 51.96 52.34 2cr3 s ALA 91 Cb 0.20 -3.45 -0.04 0.00 0.00 0.00 0.00 23.12 19.83 2cr3 s ALA 91 CO 0.75 -0.67 -0.17 -0.51 0.00 0.00 0.00 175.76 175.17 2cr3 s LEU 92 N 2.17 2.45 0.00 0.00 1.02 -1.26 -4.98 118.68 118.07 2cr3 s LEU 92 Ca 0.48 -0.88 0.15 0.00 0.02 0.00 0.00 54.13 53.90 2cr3 s LEU 92 Cb -0.18 -0.73 0.81 0.00 0.02 0.00 0.00 46.19 46.11 2cr3 s LEU 92 CO 0.17 -0.09 1.38 -0.81 0.02 0.00 0.00 176.35 177.02 2cr3 n PRO 93 N 0.22 0.31 -2.43 1.29 -0.04 -1.26 -4.78 135.00 128.31 2cr3 n PRO 93 Ca -0.13 0.09 -0.39 0.00 -0.04 0.00 0.00 63.50 63.04 2cr3 n PRO 93 Cb 0.58 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.50 2cr3 n PRO 93 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2cr3 s SER 94 N -2.35 6.89 0.00 3.54 0.01 -1.26 -4.90 113.70 115.62 2cr3 s SER 94 Ca 0.17 2.23 0.00 0.00 1.31 0.00 0.00 55.95 59.67 2cr3 s SER 94 Cb 0.10 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.72 2cr3 s SER 94 CO 0.21 -0.41 0.00 0.61 0.41 0.00 0.00 173.24 174.06 2cr3 n GLY 95 N 0.77 2.77 0.08 3.44 0.00 -1.26 -4.92 105.19 106.07 2cr3 n GLY 95 Ca 0.02 -1.77 -0.13 0.00 0.00 0.00 0.00 46.02 44.14 2cr3 n GLY 95 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cr3 h PRO 96 N 0.00 0.12 -6.10 1.61 0.13 -2.00 -3.46 132.00 122.30 2cr3 h PRO 96 Ca 0.00 -0.06 -0.56 0.00 -0.87 0.00 0.00 66.00 64.50 2cr3 h PRO 96 Cb 0.00 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 30.97 2cr3 h PRO 96 CO 0.00 0.58 -0.78 0.45 -0.23 0.00 0.00 178.00 178.02 2cr3 s SER 97 N -5.84 3.03 -0.90 1.44 0.15 -1.26 -5.09 113.70 105.23 2cr3 s SER 97 Ca -0.15 -0.92 -0.15 0.00 0.70 0.00 0.00 55.95 55.43 2cr3 s SER 97 Cb 0.03 -0.21 0.20 0.00 -1.71 0.00 0.00 66.02 64.33 2cr3 s SER 97 CO 0.70 -0.00 0.93 -0.94 1.20 0.00 0.00 173.24 175.13 2cr3 s SER 98 N -2.93 6.80 0.00 5.45 1.04 -1.26 -5.10 113.70 117.70 2cr3 s SER 98 Ca 0.21 -2.63 0.00 0.00 0.48 0.00 0.00 55.95 54.01 2cr3 s SER 98 Cb -0.05 -2.27 0.00 0.00 0.10 0.00 0.00 66.02 63.80 2cr3 s SER 98 CO 0.09 -0.68 0.00 0.61 0.98 0.00 0.00 173.24 174.24