#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 0.04 -4.55 1.61 2.88 -1.26 -4.97 113.62 107.37 2cr3 n SER 2 Ca 0.00 0.01 -0.29 0.00 -1.33 0.00 0.00 58.87 57.26 2cr3 n SER 2 Cb 0.00 -0.01 -0.04 0.00 -0.75 0.00 0.00 64.21 63.41 2cr3 n SER 2 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2cr3 s SER 3 N -5.04 4.38 0.01 -3.46 0.15 -1.26 -4.85 113.70 103.64 2cr3 s SER 3 Ca 0.00 0.59 -0.08 0.00 0.70 0.00 0.00 55.95 57.16 2cr3 s SER 3 Cb 0.00 -2.52 -0.05 0.00 -1.71 0.00 0.00 66.02 61.74 2cr3 s SER 3 CO 0.00 -3.14 1.13 1.23 1.20 0.00 0.00 173.24 173.65 2cr3 h GLY 4 N 20.15 -0.43 -6.97 9.45 0.00 -2.06 -3.44 103.07 119.78 2cr3 h GLY 4 Ca -0.15 0.17 -0.32 0.00 0.00 0.00 0.00 47.33 47.03 2cr3 h GLY 4 CO 1.12 -0.15 -0.69 -0.45 0.00 0.00 0.00 176.54 176.37 2cr3 s SER 5 N -2.51 0.74 0.04 0.19 0.15 -1.26 -5.14 113.70 105.91 2cr3 s SER 5 Ca -0.04 0.18 -0.24 0.00 0.70 0.00 0.00 55.95 56.55 2cr3 s SER 5 Cb 0.01 0.04 -0.06 0.00 -1.71 0.00 0.00 66.02 64.30 2cr3 s SER 5 CO 0.13 -0.22 0.72 -0.44 1.20 0.00 0.00 173.24 174.63 2cr3 s SER 6 N 1.97 7.15 0.41 5.45 0.01 -1.26 -4.84 113.70 122.59 2cr3 s SER 6 Ca 0.01 1.38 0.00 0.00 1.31 0.00 0.00 55.95 58.65 2cr3 s SER 6 Cb -0.12 -2.44 0.00 0.00 0.21 0.00 0.00 66.02 63.67 2cr3 s SER 6 CO -0.04 0.05 0.00 0.61 0.41 0.00 0.00 173.24 174.26 2cr3 n GLY 7 N 2.38 -4.61 3.35 3.44 0.00 -1.26 -5.08 105.19 103.41 2cr3 n GLY 7 Ca -0.04 -0.65 -0.13 0.00 0.00 0.00 0.00 46.02 45.20 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 -2.69 0.00 -0.35 1.61 -7.23 -1.26 -5.13 120.40 105.34 2cr3 s VAL 8 Ca 0.00 -1.80 -0.18 0.00 -1.81 0.00 0.00 61.98 58.20 2cr3 s VAL 8 Cb 0.00 -2.45 -0.00 0.00 0.56 0.00 0.00 36.38 34.48 2cr3 s VAL 8 CO 0.00 0.00 0.48 -1.83 -0.31 0.00 0.00 175.10 173.44 2cr3 s GLU 9 N -3.85 3.59 -0.43 4.82 -1.05 -1.26 -5.03 118.70 115.50 2cr3 s GLU 9 Ca 0.34 -0.23 -0.02 0.00 -0.15 0.00 0.00 54.97 54.91 2cr3 s GLU 9 Cb 0.03 -3.81 0.12 0.00 -0.44 0.00 0.00 34.13 30.03 2cr3 s GLU 9 CO 0.15 -0.63 0.22 0.08 0.95 0.00 0.00 175.26 176.03 2cr3 s VAL 10 N 2.32 3.26 -0.06 1.83 1.01 -1.26 -3.47 120.40 124.02 2cr3 s VAL 10 Ca 0.17 -2.19 -0.29 0.00 0.00 0.00 0.00 61.98 59.66 2cr3 s VAL 10 Cb -0.16 -3.23 -0.07 0.00 0.00 0.00 0.00 36.38 32.92 2cr3 s VAL 10 CO 0.13 -0.71 1.88 -0.70 0.00 0.00 0.00 175.10 175.70 2cr3 s GLU 11 N 0.97 3.94 0.30 2.72 2.12 -0.74 -4.67 118.70 123.34 2cr3 s GLU 11 Ca 0.09 2.28 -0.18 0.00 0.36 0.00 0.00 54.97 57.52 2cr3 s GLU 11 Cb -0.22 -4.14 -0.09 0.00 0.26 0.00 0.00 34.13 29.94 2cr3 s GLU 11 CO -0.04 -1.16 0.77 0.45 -0.54 0.00 0.00 175.26 174.74 2cr3 s SER 12 N 4.76 6.95 0.07 -1.70 0.15 -1.26 0.11 113.70 122.77 2cr3 s SER 12 Ca 0.84 1.43 -0.04 0.00 0.70 0.00 0.00 55.95 58.88 2cr3 s SER 12 Cb -0.36 -2.43 -0.02 0.00 -1.71 0.00 0.00 66.02 61.50 2cr3 s SER 12 CO 0.36 -0.12 0.07 -0.36 1.20 0.00 0.00 173.24 174.39 2cr3 s PHE 13 N -1.80 0.38 -0.19 3.44 0.40 0.47 -4.84 117.98 115.83 2cr3 s PHE 13 Ca 0.51 -0.87 -0.08 0.00 -0.60 0.00 0.00 56.93 55.89 2cr3 s PHE 13 Cb -0.13 -0.25 0.08 0.00 0.51 0.00 0.00 43.02 43.23 2cr3 s PHE 13 CO 0.19 -0.46 0.41 -1.17 0.70 0.00 0.00 175.22 174.89 2cr3 s LEU 14 N -2.90 -0.46 0.00 -0.37 1.98 -1.26 -3.27 118.68 112.39 2cr3 s LEU 14 Ca 0.07 0.95 0.02 0.00 -2.89 0.00 0.00 54.13 52.29 2cr3 s LEU 14 Cb 0.07 1.34 -0.01 0.00 0.66 0.00 0.00 46.19 48.24 2cr3 s LEU 14 CO -0.10 -0.22 0.18 1.33 -1.89 0.00 0.00 176.35 175.65 2cr3 n VAL 15 N 5.02 0.00 -4.36 1.68 0.24 0.60 -4.96 118.33 116.55 2cr3 n VAL 15 Ca -0.13 -1.15 -0.18 0.00 -2.04 0.00 0.00 64.34 60.84 2cr3 n VAL 15 Cb 0.51 0.61 -0.10 0.00 -1.47 0.00 0.00 33.84 33.39 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 -3.08 1.69 -0.67 6.34 -3.43 -1.26 0.11 115.29 114.99 2cr3 s HIS 16 Ca 0.19 -1.08 -0.26 0.00 -0.80 0.00 0.00 55.06 53.11 2cr3 s HIS 16 Cb 0.01 -1.03 -0.03 0.00 -1.43 0.00 0.00 32.58 30.10 2cr3 s HIS 16 CO 0.13 -0.19 1.87 -1.25 -2.00 0.00 0.00 174.74 173.31 2cr3 s PRO 17 N -3.97 2.61 0.00 -0.38 0.04 -1.26 -2.32 135.00 129.73 2cr3 s PRO 17 Ca 0.36 0.44 0.00 0.00 0.04 0.00 0.00 61.00 61.84 2cr3 s PRO 17 Cb 0.08 -4.51 0.00 0.00 0.04 0.00 0.00 34.50 30.11 2cr3 s PRO 17 CO 0.14 -2.85 0.00 0.41 0.04 0.00 0.00 177.00 174.74 2cr3 n GLY 18 N 5.91 0.68 1.75 0.56 0.00 -0.06 -4.92 105.19 109.11 2cr3 n GLY 18 Ca 0.24 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.15 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 0.44 -4.26 1.61 9.92 -0.98 -4.05 116.55 119.24 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 -0.34 -0.12 0.00 -0.64 0.00 0.00 41.12 40.02 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 4.38 -0.59 0.64 2.96 -1.26 -0.80 118.68 124.01 2cr3 s LEU 20 Ca 0.31 -1.20 -0.27 0.00 -0.22 0.00 0.00 54.13 52.75 2cr3 s LEU 20 Cb -0.01 -1.87 0.03 0.00 0.50 0.00 0.00 46.19 44.84 2cr3 s LEU 20 CO 0.21 -0.34 1.13 -0.22 -1.32 0.00 0.00 176.35 175.81 2cr3 s LEU 21 N 1.39 3.62 -0.10 -0.68 2.96 -0.16 -4.88 118.68 120.83 2cr3 s LEU 21 Ca -0.01 -0.10 -0.01 0.00 -0.22 0.00 0.00 54.13 53.79 2cr3 s LEU 21 Cb -0.20 -3.00 -0.03 0.00 0.50 0.00 0.00 46.19 43.47 2cr3 s LEU 21 CO 0.02 -1.45 -0.07 -1.10 -1.32 0.00 0.00 176.35 172.44 2cr3 s GLN 22 N 4.74 3.13 0.36 1.98 -0.21 -1.26 -0.67 119.66 127.73 2cr3 s GLN 22 Ca 0.38 -0.56 0.04 0.00 0.02 0.00 0.00 55.36 55.24 2cr3 s GLN 22 Cb -0.09 -2.70 -0.05 0.00 1.00 0.00 0.00 33.01 31.17 2cr3 s GLN 22 CO 0.22 0.47 0.07 -0.51 -2.12 0.00 0.00 175.29 173.43 2cr3 s LEU 23 N -0.28 2.14 -0.16 2.90 1.43 0.66 -4.96 118.68 120.41 2cr3 s LEU 23 Ca 0.04 -1.47 -0.14 0.00 -1.03 0.00 0.00 54.13 51.53 2cr3 s LEU 23 Cb -0.13 -0.33 0.04 0.00 0.03 0.00 0.00 46.19 45.80 2cr3 s LEU 23 CO 0.02 -0.71 0.41 -0.60 0.23 0.00 0.00 176.35 175.71 2cr3 s ARG 24 N -3.84 0.48 0.03 1.70 3.52 -1.26 -3.08 118.95 116.50 2cr3 s ARG 24 Ca 0.31 0.58 0.04 0.00 -0.13 0.00 0.00 55.73 56.54 2cr3 s ARG 24 Cb 0.07 0.22 -0.04 0.00 -1.56 0.00 0.00 34.95 33.64 2cr3 s ARG 24 CO 0.15 -0.06 -0.07 0.00 -0.81 0.00 0.00 175.30 174.50 2cr3 s ARG 26 N -1.61 4.11 0.53 0.00 0.52 -1.26 -4.94 118.95 116.30 2cr3 s ARG 26 Ca 0.18 1.14 0.03 0.00 -0.52 0.00 0.00 55.73 56.56 2cr3 s ARG 26 Cb -0.11 -3.71 0.02 0.00 0.52 0.00 0.00 34.95 31.66 2cr3 s ARG 26 CO 0.09 -0.83 0.21 -0.51 0.02 0.00 0.00 175.30 174.28 2cr3 s LEU 27 N 3.53 2.47 0.27 2.53 1.43 -1.26 -4.93 118.68 122.72 2cr3 s LEU 27 Ca 0.45 -1.46 -0.15 0.00 -1.03 0.00 0.00 54.13 51.94 2cr3 s LEU 27 Cb -0.13 -0.95 0.01 0.00 0.03 0.00 0.00 46.19 45.15 2cr3 s LEU 27 CO 0.13 -1.00 0.57 0.00 0.23 0.00 0.00 176.35 176.28 2cr3 s ARG 28 N -4.09 1.68 0.00 1.70 1.70 -1.26 -4.99 118.95 113.68 2cr3 s ARG 28 Ca 0.19 -1.21 0.12 0.00 -0.47 0.00 0.00 55.73 54.36 2cr3 s ARG 28 Cb -0.01 0.52 0.68 0.00 -0.57 0.00 0.00 34.95 35.57 2cr3 s ARG 28 CO 0.12 -0.73 1.21 -3.47 -1.08 0.00 0.00 175.30 171.35 2cr3 n ASP 29 N -0.51 0.00 -0.08 -2.89 -0.08 -1.26 -2.28 116.55 109.45 2cr3 n ASP 29 Ca -0.03 -0.19 -0.11 0.00 -1.51 0.00 0.00 54.79 52.96 2cr3 n ASP 29 Cb 0.61 -0.11 -0.10 0.00 2.34 0.00 0.00 41.12 43.86 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 -1.11 2.13 -4.04 1.67 8.00 -1.26 -5.02 116.55 116.92 2cr3 n ASP 30 Ca 0.08 -0.06 -0.45 0.00 0.71 0.00 0.00 54.79 55.07 2cr3 n ASP 30 Cb 0.06 0.15 -0.03 0.00 -0.02 0.00 0.00 41.12 41.28 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 -2.85 1.73 -0.01 2.53 0.31 -0.97 -4.55 118.33 114.52 2cr3 n VAL 31 Ca -0.29 -0.43 -0.01 0.00 -0.01 0.00 0.00 64.34 63.59 2cr3 n VAL 31 Cb 0.90 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.81 2cr3 n VAL 31 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2cr3 n GLN 32 N 0.94 3.39 -3.99 5.55 1.13 -0.74 -4.92 117.38 118.74 2cr3 n GLN 32 Ca 0.17 0.00 -0.13 0.00 -1.94 0.00 0.00 57.00 55.10 2cr3 n GLN 32 Cb 0.22 -1.06 -0.02 0.00 0.11 0.00 0.00 30.24 29.49 2cr3 n GLN 32 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 2cr3 s SER 33 N -3.35 0.62 -0.05 1.08 0.15 -1.23 -4.96 113.70 105.96 2cr3 s SER 33 Ca -0.01 -1.38 -0.05 0.00 0.70 0.00 0.00 55.95 55.21 2cr3 s SER 33 Cb 0.01 0.73 0.02 0.00 -1.71 0.00 0.00 66.02 65.07 2cr3 s SER 33 CO 0.10 -1.44 0.14 -0.63 1.20 0.00 0.00 173.24 172.60 2cr3 s ILE 34 N -2.77 -0.00 -0.28 6.45 1.01 -1.26 -2.41 121.20 121.93 2cr3 s ILE 34 Ca 0.25 0.02 0.02 0.00 0.00 0.00 0.00 60.65 60.94 2cr3 s ILE 34 Cb -0.02 -0.20 0.08 0.00 0.01 0.00 0.00 42.46 42.32 2cr3 s ILE 34 CO 0.17 0.01 -0.02 0.21 0.00 0.00 0.00 174.94 175.31 2cr3 s ASN 35 N 0.17 4.33 0.11 3.58 2.47 0.36 -4.92 114.94 121.04 2cr3 s ASN 35 Ca -0.01 -1.60 -0.28 0.00 0.42 0.00 0.00 52.86 51.39 2cr3 s ASN 35 Cb -0.02 -1.39 -0.06 0.00 -1.45 0.00 0.00 41.25 38.32 2cr3 s ASN 35 CO -0.00 -0.29 0.88 0.26 -3.72 0.00 0.00 177.10 174.23 2cr3 s TRP 36 N 1.18 3.82 0.09 0.43 0.52 -1.26 -0.16 118.94 123.56 2cr3 s TRP 36 Ca 0.00 1.70 0.01 0.00 0.02 0.00 0.00 56.10 57.84 2cr3 s TRP 36 Cb -0.19 -2.94 -0.04 0.00 -1.15 0.00 0.00 33.47 29.15 2cr3 s TRP 36 CO -0.08 0.29 -0.06 -0.51 0.02 0.00 0.00 176.95 176.61 2cr3 s LEU 37 N -0.29 2.50 -0.20 2.99 1.43 0.74 -1.18 118.68 124.67 2cr3 s LEU 37 Ca 0.42 -0.99 -0.05 0.00 -1.03 0.00 0.00 54.13 52.49 2cr3 s LEU 37 Cb -0.23 -0.04 0.10 0.00 0.03 0.00 0.00 46.19 46.05 2cr3 s LEU 37 CO 0.28 -0.47 0.35 -0.60 0.23 0.00 0.00 176.35 176.14 2cr3 s ARG 38 N -3.77 0.28 -1.58 1.70 3.52 0.15 -0.62 118.95 118.62 2cr3 s ARG 38 Ca 0.11 0.73 0.00 0.00 -0.13 0.00 0.00 55.73 56.44 2cr3 s ARG 38 Cb 0.05 -0.16 0.00 0.00 -1.56 0.00 0.00 34.95 33.29 2cr3 s ARG 38 CO -0.05 -0.43 0.00 -0.25 -0.81 0.00 0.00 175.30 173.76 2cr3 n ASP 39 N 5.37 -5.00 -0.77 -2.12 9.92 -0.72 -2.92 116.55 120.31 2cr3 n ASP 39 Ca -0.06 0.16 0.00 0.00 -0.53 0.00 0.00 54.79 54.36 2cr3 n ASP 39 Cb 0.50 -4.05 0.00 0.00 -0.64 0.00 0.00 41.12 36.93 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 -0.97 0.57 3.56 0.44 0.00 -1.26 -5.05 105.19 102.48 2cr3 n GLY 40 Ca -0.19 -0.46 -0.12 0.00 0.00 0.00 0.00 46.02 45.25 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 -2.78 0.00 0.19 1.61 0.11 -1.15 -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 -0.13 0.00 -1.53 0.00 0.00 36.38 33.72 2cr3 s VAL 41 CO 0.00 0.00 1.56 1.67 -3.33 0.00 0.00 175.10 175.00 2cr3 n GLN 42 N 0.73 2.25 -2.86 1.54 -0.06 -1.26 0.31 117.38 118.03 2cr3 n GLN 42 Ca -0.12 0.81 -0.35 0.00 -2.00 0.00 0.00 57.00 55.34 2cr3 n GLN 42 Cb 0.58 -2.56 -0.07 0.00 -4.06 0.00 0.00 30.24 24.13 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 0.66 4.16 0.05 1.69 2.96 -0.32 -4.73 118.68 123.14 2cr3 s LEU 43 Ca 0.75 1.69 0.07 0.00 -0.22 0.00 0.00 54.13 56.42 2cr3 s LEU 43 Cb -0.64 -4.18 -0.02 0.00 0.50 0.00 0.00 46.19 41.85 2cr3 s LEU 43 CO 0.40 -0.18 -0.19 0.00 -1.32 0.00 0.00 176.35 175.06 2cr3 s ALA 44 N -1.85 1.65 0.21 5.97 0.00 -1.26 -4.94 121.76 121.53 2cr3 s ALA 44 Ca 0.54 -1.02 -0.00 0.00 0.00 0.00 0.00 51.96 51.48 2cr3 s ALA 44 Cb -0.14 -0.31 -0.04 0.00 0.00 0.00 0.00 23.12 22.63 2cr3 s ALA 44 CO 0.19 0.36 0.39 -1.21 0.00 0.00 0.00 175.76 175.49 2cr3 s GLU 45 N -1.20 3.51 0.29 0.00 2.02 -1.26 -4.90 118.70 117.16 2cr3 s GLU 45 Ca 0.06 -0.36 -0.04 0.00 0.02 0.00 0.00 54.97 54.65 2cr3 s GLU 45 Cb -0.09 -2.84 0.02 0.00 0.10 0.00 0.00 34.13 31.32 2cr3 s GLU 45 CO 0.02 0.40 0.45 -1.13 0.02 0.00 0.00 175.26 175.01 2cr3 n SER 46 N -0.72 -1.26 -0.29 -0.19 3.41 -0.29 -4.93 113.62 109.35 2cr3 n SER 46 Ca -0.05 -2.48 0.27 0.00 -0.26 0.00 0.00 58.87 56.35 2cr3 n SER 46 Cb 0.54 2.27 0.49 0.00 -0.26 0.00 0.00 64.21 67.25 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 -1.66 0.26 -0.07 4.04 4.13 -1.26 -2.21 115.26 118.50 2cr3 n ASN 47 Ca -0.01 1.47 -0.06 0.00 1.68 0.00 0.00 54.58 57.66 2cr3 n ASN 47 Cb 0.48 -0.70 -0.02 0.00 -1.54 0.00 0.00 39.78 38.00 2cr3 n ASN 47 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 2cr3 n ARG 48 N -5.03 0.43 -1.74 3.52 1.74 -1.26 -4.90 116.66 109.43 2cr3 n ARG 48 Ca 0.32 0.36 -0.42 0.00 -0.77 0.00 0.00 57.85 57.34 2cr3 n ARG 48 Cb 1.09 -1.48 -0.01 0.00 -1.02 0.00 0.00 32.46 31.04 2cr3 n ARG 48 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 2cr3 n THR 49 N -4.31 1.55 -3.57 0.55 -1.04 -0.94 -2.92 114.28 103.60 2cr3 n THR 49 Ca -0.09 -0.39 -0.19 0.00 -2.04 0.00 0.00 64.05 61.34 2cr3 n THR 49 Cb 0.34 -1.84 -0.14 0.00 -1.82 0.00 0.00 70.33 66.86 2cr3 n THR 49 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 2cr3 s ARG 50 N -1.32 0.12 -0.50 -2.82 6.06 0.52 -1.14 118.95 119.86 2cr3 s ARG 50 Ca 0.59 0.26 -0.13 0.00 -2.50 0.00 0.00 55.73 53.94 2cr3 s ARG 50 Cb -0.52 -1.05 0.12 0.00 0.06 0.00 0.00 34.95 33.56 2cr3 s ARG 50 CO 0.57 -0.55 0.43 0.42 -2.50 0.00 0.00 175.30 173.66 2cr3 s ILE 51 N 2.28 4.85 -1.54 4.11 1.01 -1.26 0.30 121.20 130.94 2cr3 s ILE 51 Ca 0.05 -1.53 0.03 0.00 0.00 0.00 0.00 60.65 59.19 2cr3 s ILE 51 Cb -0.15 -4.10 0.10 0.00 0.01 0.00 0.00 42.46 38.32 2cr3 s ILE 51 CO -0.10 -0.79 0.91 0.35 0.00 0.00 0.00 174.94 175.32 2cr3 n THR 52 N 5.12 0.24 0.00 2.92 -2.24 0.16 -4.90 114.28 115.57 2cr3 n THR 52 Ca -0.12 -0.16 0.00 0.00 -2.27 0.00 0.00 64.05 61.50 2cr3 n THR 52 Cb 0.41 -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 0.42 2.59 0.15 3.38 0.00 -1.26 -4.49 105.19 105.98 2cr3 n GLY 53 Ca 0.04 -0.66 0.03 0.00 0.00 0.00 0.00 46.02 45.42 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 1.48 -3.79 1.61 0.28 -1.26 -4.78 120.64 114.17 2cr3 n GLU 54 Ca 0.00 -0.57 -0.21 0.00 -0.16 0.00 0.00 57.16 56.22 2cr3 n GLU 54 Cb 0.00 -0.99 -0.17 0.00 1.43 0.00 0.00 31.44 31.71 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 -0.76 0.38 -0.10 3.44 2.02 -1.26 0.61 118.70 123.03 2cr3 s GLU 55 Ca 0.05 0.17 -0.04 0.00 0.02 0.00 0.00 54.97 55.17 2cr3 s GLU 55 Cb 0.04 -0.75 -0.04 0.00 0.10 0.00 0.00 34.13 33.49 2cr3 s GLU 55 CO 0.11 -0.27 0.06 0.08 0.02 0.00 0.00 175.26 175.25 2cr3 s VAL 56 N 1.80 4.77 -0.06 2.63 1.01 -1.18 -0.67 120.40 128.70 2cr3 s VAL 56 Ca 0.01 -0.09 -0.02 0.00 0.00 0.00 0.00 61.98 61.89 2cr3 s VAL 56 Cb -0.13 -3.04 0.03 0.00 0.00 0.00 0.00 36.38 33.25 2cr3 s VAL 56 CO -0.04 0.60 0.04 -0.70 0.00 0.00 0.00 175.10 175.00 2cr3 s GLU 57 N -0.97 0.21 -0.24 2.72 2.12 0.15 -0.25 118.70 122.44 2cr3 s GLU 57 Ca 0.14 0.24 0.02 0.00 0.36 0.00 0.00 54.97 55.74 2cr3 s GLU 57 Cb -0.12 -0.76 0.05 0.00 0.26 0.00 0.00 34.13 33.57 2cr3 s GLU 57 CO 0.03 -0.33 -0.11 0.08 -0.54 0.00 0.00 175.26 174.39 2cr3 s VAL 58 N 2.08 2.06 0.48 3.70 1.01 0.15 0.19 120.40 130.08 2cr3 s VAL 58 Ca 0.05 -1.48 -0.20 0.00 0.00 0.00 0.00 61.98 60.34 2cr3 s VAL 58 Cb -0.12 -2.15 -0.09 0.00 0.00 0.00 0.00 36.38 34.02 2cr3 s VAL 58 CO -0.04 0.04 1.03 -1.10 0.00 0.00 0.00 175.10 175.03 2cr3 s GLN 59 N 1.17 3.82 -1.59 2.72 -0.21 -1.15 -0.98 119.66 123.44 2cr3 s GLN 59 Ca -0.07 1.35 -0.14 0.00 0.02 0.00 0.00 55.36 56.52 2cr3 s GLN 59 Cb -0.19 -2.10 0.11 0.00 1.00 0.00 0.00 33.01 31.83 2cr3 s GLN 59 CO -0.06 -0.41 0.81 -3.47 -2.12 0.00 0.00 175.29 170.04 2cr3 n ASP 60 N -0.95 -3.42 -4.02 5.90 -0.08 -0.39 -4.74 116.55 108.84 2cr3 n ASP 60 Ca 0.09 -0.92 -0.37 0.00 -1.51 0.00 0.00 54.79 52.09 2cr3 n ASP 60 Cb 0.53 -3.26 0.04 0.00 2.34 0.00 0.00 41.12 40.77 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 -2.78 -5.14 -3.98 1.67 3.41 0.02 -3.93 113.62 102.89 2cr3 n SER 61 Ca 0.00 0.14 -0.08 0.00 -0.26 0.00 0.00 58.87 58.67 2cr3 n SER 61 Cb 0.53 -0.72 -0.08 0.00 -0.26 0.00 0.00 64.21 63.68 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 -2.02 0.15 -2.00 -3.33 -7.23 -1.26 -0.88 120.40 103.83 2cr3 s VAL 62 Ca 0.40 -1.50 0.10 0.00 -1.81 0.00 0.00 61.98 59.17 2cr3 s VAL 62 Cb -0.11 -1.56 0.30 0.00 0.56 0.00 0.00 36.38 35.57 2cr3 s VAL 62 CO 0.78 -0.68 1.06 -0.81 -0.31 0.00 0.00 175.10 175.14 2cr3 n PRO 63 N -0.03 0.48 -0.06 4.82 -0.04 -1.23 -2.19 135.00 136.76 2cr3 n PRO 63 Ca -0.12 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.31 2cr3 n PRO 63 Cb 0.62 -1.34 -0.14 0.00 -0.04 0.00 0.00 33.50 32.61 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 -0.84 1.94 0.26 0.55 0.00 -1.26 -4.36 120.51 116.79 2cr3 n ALA 64 Ca 0.08 -0.90 0.12 0.00 0.00 0.00 0.00 53.44 52.74 2cr3 n ALA 64 Cb 0.04 -0.28 0.16 0.00 0.00 0.00 0.00 19.45 19.37 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 -2.16 0.00 5.19 -1.85 -3.46 116.42 114.14 2cr3 h ASP 65 Ca -0.31 -0.01 -0.28 0.00 -0.62 0.00 0.00 57.03 55.81 2cr3 h ASP 65 Cb 1.66 0.00 0.16 0.00 0.18 0.00 0.00 39.33 41.33 2cr3 h ASP 65 CO 0.02 0.00 -0.39 -1.54 -3.12 0.00 0.00 179.24 174.21 2cr3 n SER 66 N -2.90 -3.07 0.00 6.45 3.41 -1.20 -4.94 113.62 111.38 2cr3 n SER 66 Ca 0.03 -0.42 0.00 0.00 -0.26 0.00 0.00 58.87 58.23 2cr3 n SER 66 Cb 0.52 -0.83 0.00 0.00 -0.26 0.00 0.00 64.21 63.64 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 2.29 0.70 3.03 5.00 0.00 -1.04 -4.99 105.19 110.18 2cr3 n GLY 67 Ca 0.06 -1.61 -0.31 0.00 0.00 0.00 0.00 46.02 44.16 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 4.76 0.16 0.99 2.96 -1.26 -1.45 118.68 124.84 2cr3 s LEU 68 Ca 0.00 -2.12 -0.29 0.00 -0.22 0.00 0.00 54.13 51.50 2cr3 s LEU 68 Cb 0.00 -1.64 -0.07 0.00 0.50 0.00 0.00 46.19 44.97 2cr3 s LEU 68 CO 0.00 -0.39 0.92 -0.31 -1.32 0.00 0.00 176.35 175.25 2cr3 s TYR 69 N 0.93 3.88 -0.08 5.38 1.51 -0.70 -1.75 117.35 126.52 2cr3 s TYR 69 Ca 0.10 1.80 -0.01 0.00 -1.01 0.00 0.00 57.07 57.95 2cr3 s TYR 69 Cb -0.19 -2.98 0.03 0.00 -0.11 0.00 0.00 41.96 38.71 2cr3 s TYR 69 CO -0.08 0.34 -0.01 0.00 -1.11 0.00 0.00 175.55 174.69 2cr3 s ALA 70 N -0.56 0.78 -0.23 3.71 0.00 0.21 0.25 121.76 125.91 2cr3 s ALA 70 Ca 0.43 -0.18 -0.09 0.00 0.00 0.00 0.00 51.96 52.12 2cr3 s ALA 70 Cb -0.24 -0.76 -0.04 0.00 0.00 0.00 0.00 23.12 22.08 2cr3 s ALA 70 CO 0.30 -0.44 0.12 0.00 0.00 0.00 0.00 175.76 175.73 2cr3 s VAL 72 N 1.01 2.55 0.03 0.00 1.01 0.78 -1.05 120.40 124.73 2cr3 s VAL 72 Ca 0.06 -0.94 -0.05 0.00 0.00 0.00 0.00 61.98 61.04 2cr3 s VAL 72 Cb -0.14 -2.20 -0.05 0.00 0.00 0.00 0.00 36.38 34.00 2cr3 s VAL 72 CO 0.04 0.37 0.27 0.42 0.00 0.00 0.00 175.10 176.19 2cr3 s THR 73 N 1.32 5.31 -0.50 3.92 -4.23 -1.04 0.14 115.64 120.55 2cr3 s THR 73 Ca 0.02 0.04 -0.13 0.00 -1.18 0.00 0.00 61.69 60.45 2cr3 s THR 73 Cb -0.15 -3.58 0.12 0.00 1.34 0.00 0.00 72.50 70.23 2cr3 s THR 73 CO -0.08 0.29 0.42 -0.44 -0.54 0.00 0.00 174.62 174.27 2cr3 s SER 74 N -1.93 5.94 0.14 3.99 0.01 -1.01 -2.93 113.70 117.92 2cr3 s SER 74 Ca 0.30 -1.84 0.09 0.00 1.31 0.00 0.00 55.95 55.82 2cr3 s SER 74 Cb -0.13 -2.11 -0.04 0.00 0.21 0.00 0.00 66.02 63.95 2cr3 s SER 74 CO 0.19 -0.77 -0.17 -0.94 0.41 0.00 0.00 173.24 171.96 2cr3 s SER 75 N 3.11 3.88 0.00 2.44 1.04 -1.26 -1.80 113.70 121.11 2cr3 s SER 75 Ca 0.04 -0.62 0.15 0.00 0.48 0.00 0.00 55.95 56.01 2cr3 s SER 75 Cb -0.28 -0.53 0.88 0.00 0.10 0.00 0.00 66.02 66.20 2cr3 s SER 75 CO 0.01 0.15 1.36 -0.81 0.98 0.00 0.00 173.24 174.93 2cr3 n PRO 76 N 0.55 0.42 -0.00 4.02 -0.04 -1.26 -1.97 135.00 136.71 2cr3 n PRO 76 Ca -0.14 0.04 0.04 0.00 -0.04 0.00 0.00 63.50 63.39 2cr3 n PRO 76 Cb 0.54 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.44 2cr3 n PRO 76 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2cr3 n SER 77 N -1.07 1.39 0.00 3.54 3.41 -1.26 -5.06 113.62 114.57 2cr3 n SER 77 Ca 0.11 -0.43 0.00 0.00 -0.26 0.00 0.00 58.87 58.28 2cr3 n SER 77 Cb 0.07 1.14 0.00 0.00 -0.26 0.00 0.00 64.21 65.16 2cr3 n SER 77 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2cr3 n GLY 78 N 1.50 3.80 3.66 5.00 0.00 -0.83 -5.09 105.19 113.22 2cr3 n GLY 78 Ca 0.00 -0.48 -0.43 0.00 0.00 0.00 0.00 46.02 45.12 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 6.80 0.68 1.61 1.04 -1.26 -4.31 113.70 118.26 2cr3 s SER 79 Ca 0.00 1.93 -0.02 0.00 0.48 0.00 0.00 55.95 58.34 2cr3 s SER 79 Cb 0.00 -2.54 0.09 0.00 0.10 0.00 0.00 66.02 63.67 2cr3 s SER 79 CO 0.00 -0.85 0.94 -0.62 0.98 0.00 0.00 173.24 173.69 2cr3 s ASP 80 N 2.67 4.65 -0.10 7.02 -1.08 -1.15 -4.88 116.67 123.80 2cr3 s ASP 80 Ca 0.64 -0.09 -0.06 0.00 -0.52 0.00 0.00 52.55 52.52 2cr3 s ASP 80 Cb -0.27 -0.48 0.04 0.00 -1.46 0.00 0.00 42.92 40.75 2cr3 s ASP 80 CO 0.22 -1.64 0.25 -0.89 0.52 0.00 0.00 175.17 173.63 2cr3 s THR 81 N -3.08 -0.03 -0.13 1.71 2.01 -1.26 -2.49 115.64 112.38 2cr3 s THR 81 Ca 0.63 0.10 0.01 0.00 0.31 0.00 0.00 61.69 62.73 2cr3 s THR 81 Cb -0.08 -0.38 0.02 0.00 0.01 0.00 0.00 72.50 72.08 2cr3 s THR 81 CO 0.43 0.04 -0.13 -0.89 -0.69 0.00 0.00 174.62 173.38 2cr3 s THR 82 N 0.91 1.44 0.28 -0.82 2.01 -0.22 -4.91 115.64 114.33 2cr3 s THR 82 Ca -0.06 -0.57 -0.04 0.00 0.31 0.00 0.00 61.69 61.33 2cr3 s THR 82 Cb -0.08 -1.36 -0.05 0.00 0.01 0.00 0.00 72.50 71.02 2cr3 s THR 82 CO -0.06 0.44 0.53 -0.31 -0.69 0.00 0.00 174.62 174.53 2cr3 s TYR 83 N 1.40 3.48 -0.24 4.92 1.51 -1.23 -0.85 117.35 126.34 2cr3 s TYR 83 Ca 0.02 0.60 -0.02 0.00 -1.01 0.00 0.00 57.07 56.66 2cr3 s TYR 83 Cb -0.13 -2.07 0.12 0.00 -0.11 0.00 0.00 41.96 39.77 2cr3 s TYR 83 CO -0.08 0.20 0.30 -0.06 -1.11 0.00 0.00 175.55 174.80 2cr3 s PHE 84 N -2.06 -0.54 -0.42 2.71 0.40 0.14 -1.79 117.98 116.42 2cr3 s PHE 84 Ca 0.43 0.32 -0.29 0.00 -0.60 0.00 0.00 56.93 56.79 2cr3 s PHE 84 Cb -0.11 -0.26 0.02 0.00 0.51 0.00 0.00 43.02 43.19 2cr3 s PHE 84 CO 0.30 -0.75 1.23 0.45 0.70 0.00 0.00 175.22 177.16 2cr3 s SER 85 N 2.42 6.58 -0.07 1.36 0.15 0.29 -1.73 113.70 122.70 2cr3 s SER 85 Ca 0.10 0.72 0.00 0.00 0.70 0.00 0.00 55.95 57.47 2cr3 s SER 85 Cb -0.15 -2.55 -0.03 0.00 -1.71 0.00 0.00 66.02 61.58 2cr3 s SER 85 CO -0.20 -1.25 -0.05 -0.69 1.20 0.00 0.00 173.24 172.25 2cr3 s VAL 86 N 4.66 3.86 -0.22 4.45 1.01 -0.53 0.18 120.40 133.81 2cr3 s VAL 86 Ca 0.53 -0.42 -0.04 0.00 0.00 0.00 0.00 61.98 62.05 2cr3 s VAL 86 Cb -0.11 -2.59 0.09 0.00 0.00 0.00 0.00 36.38 33.77 2cr3 s VAL 86 CO 0.29 0.60 0.16 0.21 0.00 0.00 0.00 175.10 176.36 2cr3 s ASN 87 N -0.80 2.27 -0.30 3.32 2.47 -1.20 -2.49 114.94 118.20 2cr3 s ASN 87 Ca 0.12 -0.68 -0.12 0.00 0.42 0.00 0.00 52.86 52.61 2cr3 s ASN 87 Cb -0.11 0.00 -0.04 0.00 -1.45 0.00 0.00 41.25 39.65 2cr3 s ASN 87 CO 0.02 -0.37 0.20 -0.69 -3.72 0.00 0.00 177.10 172.54 2cr3 s VAL 88 N 2.21 5.28 -0.28 -5.21 1.01 -1.26 -0.29 120.40 121.86 2cr3 s VAL 88 Ca 0.06 0.03 -0.22 0.00 0.00 0.00 0.00 61.98 61.85 2cr3 s VAL 88 Cb -0.16 -3.58 0.10 0.00 0.00 0.00 0.00 36.38 32.74 2cr3 s VAL 88 CO -0.19 0.16 0.84 -0.55 0.00 0.00 0.00 175.10 175.36 2cr3 s SER 89 N 1.74 -0.66 0.64 3.32 0.15 0.12 -3.49 113.70 115.52 2cr3 s SER 89 Ca 0.07 1.20 0.21 0.00 0.70 0.00 0.00 55.95 58.12 2cr3 s SER 89 Cb -0.16 1.24 1.06 0.00 -1.71 0.00 0.00 66.02 66.44 2cr3 s SER 89 CO 0.11 -0.20 1.58 -2.24 1.20 0.00 0.00 173.24 173.69 2cr3 h ASP 90 N 5.29 0.00 -3.24 5.45 2.03 -1.91 -3.35 116.42 120.69 2cr3 h ASP 90 Ca -0.29 0.00 -0.57 0.00 -0.73 0.00 0.00 57.03 55.44 2cr3 h ASP 90 Cb 1.18 0.00 -0.05 0.00 -0.83 0.00 0.00 39.33 39.63 2cr3 h ASP 90 CO 0.11 0.00 0.97 0.00 -1.03 0.00 0.00 179.24 179.29 2cr3 s ALA 91 N -4.20 3.31 0.03 4.15 0.00 -1.26 -4.98 121.76 118.81 2cr3 s ALA 91 Ca -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 51.96 51.94 2cr3 s ALA 91 Cb 0.08 -3.80 -0.02 0.00 0.00 0.00 0.00 23.12 19.38 2cr3 s ALA 91 CO 0.27 -1.89 -0.08 -0.51 0.00 0.00 0.00 175.76 173.56 2cr3 s LEU 92 N 4.46 2.18 -0.27 0.00 1.43 -1.26 -4.93 118.68 120.30 2cr3 s LEU 92 Ca 0.55 -0.42 -0.29 0.00 -1.03 0.00 0.00 54.13 52.94 2cr3 s LEU 92 Cb -0.15 -0.23 -0.02 0.00 0.03 0.00 0.00 46.19 45.83 2cr3 s LEU 92 CO 0.25 -0.11 1.64 -2.16 0.23 0.00 0.00 176.35 176.20 2cr3 s PRO 93 N -1.14 3.66 -0.21 1.29 0.04 -1.26 -4.96 135.00 132.42 2cr3 s PRO 93 Ca -0.06 1.54 -0.27 0.00 0.04 0.00 0.00 61.00 62.25 2cr3 s PRO 93 Cb -0.08 -4.07 0.09 0.00 0.04 0.00 0.00 34.50 30.48 2cr3 s PRO 93 CO 0.00 -1.46 0.83 -1.54 0.04 0.00 0.00 177.00 174.88 2cr3 s SER 94 N 4.67 -0.60 0.81 6.66 1.04 -1.26 -5.18 113.70 119.84 2cr3 s SER 94 Ca 0.73 0.98 0.00 0.00 0.48 0.00 0.00 55.95 58.14 2cr3 s SER 94 Cb -0.23 0.94 0.00 0.00 0.10 0.00 0.00 66.02 66.82 2cr3 s SER 94 CO 0.31 -0.32 0.00 0.61 0.98 0.00 0.00 173.24 174.82 2cr3 n GLY 95 N 1.88 -0.58 3.71 7.32 0.00 -1.26 -5.07 105.19 111.19 2cr3 n GLY 95 Ca -0.14 -1.75 -0.30 0.00 0.00 0.00 0.00 46.02 43.83 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 -2.78 1.09 -0.15 1.61 0.04 -1.26 -5.00 135.00 128.57 2cr3 s PRO 96 Ca 0.00 0.77 -0.25 0.00 0.04 0.00 0.00 61.00 61.55 2cr3 s PRO 96 Cb 0.00 -1.79 -0.02 0.00 0.04 0.00 0.00 34.50 32.73 2cr3 s PRO 96 CO 0.00 -2.34 0.83 -1.54 0.04 0.00 0.00 177.00 173.99 2cr3 s SER 97 N -3.42 6.99 -0.41 6.66 1.04 -1.26 -4.96 113.70 118.33 2cr3 s SER 97 Ca 0.64 1.21 -0.27 0.00 0.48 0.00 0.00 55.95 58.01 2cr3 s SER 97 Cb -0.18 -2.46 -0.07 0.00 0.10 0.00 0.00 66.02 63.41 2cr3 s SER 97 CO 0.57 -0.36 2.36 -0.24 0.98 0.00 0.00 173.24 176.55 2cr3 n SER 98 N 4.98 2.55 0.00 7.02 2.88 -1.26 -5.36 113.62 124.43 2cr3 n SER 98 Ca 0.04 -0.25 0.00 0.00 -1.33 0.00 0.00 58.87 57.33 2cr3 n SER 98 Cb 0.49 -1.55 0.00 0.00 -0.75 0.00 0.00 64.21 62.40 2cr3 n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42