#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr3 s SER 2 N 0.00 1.58 -0.10 1.61 1.04 -1.26 -5.03 113.70 111.54 2cr3 s SER 2 Ca 0.00 -0.24 -0.12 0.00 0.48 0.00 0.00 55.95 56.07 2cr3 s SER 2 Cb 0.00 -0.71 0.03 0.00 0.10 0.00 0.00 66.02 65.44 2cr3 s SER 2 CO 0.00 -0.02 0.33 -0.44 0.98 0.00 0.00 173.24 174.09 2cr3 s SER 3 N 0.93 -0.31 -0.40 7.02 0.01 -1.26 -5.09 113.70 114.59 2cr3 s SER 3 Ca -0.10 0.55 0.10 0.00 1.31 0.00 0.00 55.95 57.81 2cr3 s SER 3 Cb -0.15 0.61 0.30 0.00 0.21 0.00 0.00 66.02 66.99 2cr3 s SER 3 CO 0.01 -0.18 0.71 0.61 0.41 0.00 0.00 173.24 174.80 2cr3 n GLY 4 N 2.57 2.76 3.46 3.44 0.00 -1.26 -5.08 105.19 111.08 2cr3 n GLY 4 Ca -0.15 -1.33 -0.06 0.00 0.00 0.00 0.00 46.02 44.49 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 -1.82 -0.72 -0.11 1.61 1.04 -1.26 -5.16 113.70 107.29 2cr3 s SER 5 Ca 0.36 1.27 -0.01 0.00 0.48 0.00 0.00 55.95 58.06 2cr3 s SER 5 Cb 0.27 1.64 -0.02 0.00 0.10 0.00 0.00 66.02 68.01 2cr3 s SER 5 CO -0.10 -0.22 -0.08 -0.94 0.98 0.00 0.00 173.24 172.87 2cr3 s SER 6 N 2.43 4.48 0.00 7.02 1.04 -1.26 -4.85 113.70 122.56 2cr3 s SER 6 Ca -0.05 -0.15 0.00 0.00 0.48 0.00 0.00 55.95 56.23 2cr3 s SER 6 Cb -0.11 -1.44 0.00 0.00 0.10 0.00 0.00 66.02 64.58 2cr3 s SER 6 CO -0.16 0.25 0.00 0.61 0.98 0.00 0.00 173.24 174.92 2cr3 n GLY 7 N 2.96 0.40 3.19 7.32 0.00 -1.26 -5.17 105.19 112.63 2cr3 n GLY 7 Ca -0.18 -0.28 -0.12 0.00 0.00 0.00 0.00 46.02 45.44 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 0.11 -0.65 1.61 1.01 -1.26 -5.11 120.40 116.11 2cr3 s VAL 8 Ca 0.00 -1.97 -0.23 0.00 0.00 0.00 0.00 61.98 59.78 2cr3 s VAL 8 Cb 0.00 -2.32 0.06 0.00 0.00 0.00 0.00 36.38 34.12 2cr3 s VAL 8 CO 0.00 -0.19 0.99 -1.83 0.00 0.00 0.00 175.10 174.06 2cr3 s GLU 9 N -4.10 3.15 -0.47 2.72 -1.05 -1.26 -4.99 118.70 112.70 2cr3 s GLU 9 Ca 0.33 -0.70 -0.09 0.00 -0.15 0.00 0.00 54.97 54.36 2cr3 s GLU 9 Cb 0.07 -4.20 0.12 0.00 -0.44 0.00 0.00 34.13 29.68 2cr3 s GLU 9 CO 0.08 -1.79 0.34 0.08 0.95 0.00 0.00 175.26 174.91 2cr3 s VAL 10 N 4.18 4.14 -0.18 1.83 1.01 -1.26 -3.82 120.40 126.30 2cr3 s VAL 10 Ca 0.24 -1.82 -0.29 0.00 0.00 0.00 0.00 61.98 60.12 2cr3 s VAL 10 Cb -0.15 -3.74 -0.05 0.00 0.00 0.00 0.00 36.38 32.44 2cr3 s VAL 10 CO 0.12 -0.77 1.91 -0.70 0.00 0.00 0.00 175.10 175.65 2cr3 s GLU 11 N 1.34 3.59 0.32 2.72 2.12 -0.88 -4.70 118.70 123.22 2cr3 s GLU 11 Ca 0.06 1.94 -0.19 0.00 0.36 0.00 0.00 54.97 57.14 2cr3 s GLU 11 Cb -0.26 -4.19 -0.09 0.00 0.26 0.00 0.00 34.13 29.85 2cr3 s GLU 11 CO -0.01 -1.56 0.81 0.45 -0.54 0.00 0.00 175.26 174.41 2cr3 s SER 12 N 5.82 6.97 0.08 -1.70 0.15 -1.26 0.80 113.70 124.56 2cr3 s SER 12 Ca 0.85 1.49 -0.04 0.00 0.70 0.00 0.00 55.95 58.96 2cr3 s SER 12 Cb -0.31 -2.45 -0.03 0.00 -1.71 0.00 0.00 66.02 61.52 2cr3 s SER 12 CO 0.34 -0.16 0.07 -0.36 1.20 0.00 0.00 173.24 174.33 2cr3 s PHE 13 N -1.86 0.47 -0.17 3.44 0.40 0.48 -4.85 117.98 115.90 2cr3 s PHE 13 Ca 0.53 -0.94 -0.08 0.00 -0.60 0.00 0.00 56.93 55.83 2cr3 s PHE 13 Cb -0.13 -0.29 0.06 0.00 0.51 0.00 0.00 43.02 43.18 2cr3 s PHE 13 CO 0.18 -0.48 0.39 -1.17 0.70 0.00 0.00 175.22 174.85 2cr3 s LEU 14 N -2.93 -0.15 0.00 -0.37 1.98 -1.26 -3.16 118.68 112.79 2cr3 s LEU 14 Ca 0.10 0.86 -0.02 0.00 -2.89 0.00 0.00 54.13 52.19 2cr3 s LEU 14 Cb 0.07 1.26 0.01 0.00 0.66 0.00 0.00 46.19 48.18 2cr3 s LEU 14 CO -0.07 -0.20 0.29 1.33 -1.89 0.00 0.00 176.35 175.80 2cr3 n VAL 15 N 4.50 0.00 -4.39 1.68 0.24 0.67 -4.95 118.33 116.09 2cr3 n VAL 15 Ca -0.20 -0.97 -0.19 0.00 -2.04 0.00 0.00 64.34 60.94 2cr3 n VAL 15 Cb 0.54 0.61 -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 -3.94 1.77 -0.77 6.34 -3.43 -1.25 0.07 115.29 114.07 2cr3 s HIS 16 Ca 0.16 -1.05 -0.25 0.00 -0.80 0.00 0.00 55.06 53.11 2cr3 s HIS 16 Cb -0.01 -1.10 -0.04 0.00 -1.43 0.00 0.00 32.58 30.01 2cr3 s HIS 16 CO 0.11 -0.14 1.91 -1.25 -2.00 0.00 0.00 174.74 173.37 2cr3 s PRO 17 N -3.95 2.59 0.00 -0.38 0.04 -1.26 -2.30 135.00 129.74 2cr3 s PRO 17 Ca 0.37 0.11 0.00 0.00 0.04 0.00 0.00 61.00 61.52 2cr3 s PRO 17 Cb 0.08 -4.76 0.00 0.00 0.04 0.00 0.00 34.50 29.86 2cr3 s PRO 17 CO 0.14 -3.09 0.00 0.41 0.04 0.00 0.00 177.00 174.50 2cr3 n GLY 18 N 6.34 0.87 1.60 0.56 0.00 0.09 -4.91 105.19 109.73 2cr3 n GLY 18 Ca 0.31 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.21 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 0.06 -4.21 1.61 9.92 -0.97 -3.85 116.55 119.12 2cr3 n ASP 19 Ca 0.00 -1.21 -0.37 0.00 -0.53 0.00 0.00 54.79 52.68 2cr3 n ASP 19 Cb 0.00 -0.42 -0.12 0.00 -0.64 0.00 0.00 41.12 39.94 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 4.62 -0.50 0.64 2.96 -1.26 -0.84 118.68 124.30 2cr3 s LEU 20 Ca 0.31 -1.48 -0.29 0.00 -0.22 0.00 0.00 54.13 52.46 2cr3 s LEU 20 Cb -0.01 -1.84 0.03 0.00 0.50 0.00 0.00 46.19 44.87 2cr3 s LEU 20 CO 0.22 -0.41 1.22 -0.22 -1.32 0.00 0.00 176.35 175.84 2cr3 s LEU 21 N 1.30 3.55 -0.08 -0.68 2.96 -0.28 -4.88 118.68 120.56 2cr3 s LEU 21 Ca 0.01 0.41 0.02 0.00 -0.22 0.00 0.00 54.13 54.35 2cr3 s LEU 21 Cb -0.21 -3.40 -0.02 0.00 0.50 0.00 0.00 46.19 43.06 2cr3 s LEU 21 CO -0.00 -1.39 -0.15 -1.10 -1.32 0.00 0.00 176.35 172.38 2cr3 s GLN 22 N 4.78 2.86 0.32 1.98 -0.21 -1.26 -0.61 119.66 127.52 2cr3 s GLN 22 Ca 0.49 -0.72 0.03 0.00 0.02 0.00 0.00 55.36 55.18 2cr3 s GLN 22 Cb -0.09 -2.45 -0.05 0.00 1.00 0.00 0.00 33.01 31.43 2cr3 s GLN 22 CO 0.30 0.43 0.10 -0.51 -2.12 0.00 0.00 175.29 173.49 2cr3 s LEU 23 N -0.23 1.88 -0.13 2.90 1.43 0.77 -4.96 118.68 120.34 2cr3 s LEU 23 Ca 0.01 -1.47 -0.17 0.00 -1.03 0.00 0.00 54.13 51.47 2cr3 s LEU 23 Cb -0.13 -0.10 0.04 0.00 0.03 0.00 0.00 46.19 46.03 2cr3 s LEU 23 CO 0.03 -0.76 0.44 -0.60 0.23 0.00 0.00 176.35 175.69 2cr3 s ARG 24 N -3.89 0.59 -0.17 1.70 3.52 -1.26 -2.87 118.95 116.58 2cr3 s ARG 24 Ca 0.34 0.43 -0.02 0.00 -0.13 0.00 0.00 55.73 56.35 2cr3 s ARG 24 Cb 0.07 0.28 -0.02 0.00 -1.56 0.00 0.00 34.95 33.72 2cr3 s ARG 24 CO 0.15 -0.11 -0.07 0.00 -0.81 0.00 0.00 175.30 174.46 2cr3 s ARG 26 N 0.72 3.73 0.47 0.00 0.52 -1.26 -4.94 118.95 118.19 2cr3 s ARG 26 Ca -0.03 1.97 0.04 0.00 -0.52 0.00 0.00 55.73 57.18 2cr3 s ARG 26 Cb -0.15 -4.14 0.04 0.00 0.52 0.00 0.00 34.95 31.22 2cr3 s ARG 26 CO 0.02 -1.39 0.32 1.28 0.02 0.00 0.00 175.30 175.55 2cr3 n LEU 27 N 8.93 0.00 -3.98 2.53 4.77 -1.26 -4.98 117.00 123.01 2cr3 n LEU 27 Ca 0.21 -2.52 -0.12 0.00 -0.03 0.00 0.00 56.01 53.55 2cr3 n LEU 27 Cb 0.44 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.51 2cr3 n LEU 27 CO 0.66 -0.53 0.28 0.00 -1.33 0.00 0.00 177.39 176.47 2cr3 s ARG 28 N -3.92 2.01 0.00 3.23 1.70 -1.26 -5.01 118.95 115.70 2cr3 s ARG 28 Ca 0.24 -1.62 0.04 0.00 -0.47 0.00 0.00 55.73 53.92 2cr3 s ARG 28 Cb -0.02 0.51 0.24 0.00 -0.57 0.00 0.00 34.95 35.11 2cr3 s ARG 28 CO 0.15 -0.88 1.03 -0.25 -1.08 0.00 0.00 175.30 174.27 2cr3 n ASP 29 N -1.36 0.00 -0.02 -2.89 9.92 -1.26 -3.13 116.55 117.81 2cr3 n ASP 29 Ca -0.02 -1.60 -0.03 0.00 -0.53 0.00 0.00 54.79 52.61 2cr3 n ASP 29 Cb 0.61 0.00 -0.02 0.00 -0.64 0.00 0.00 41.12 41.06 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 -0.57 3.82 -3.97 -2.24 9.92 -1.26 -5.05 116.55 117.20 2cr3 n ASP 30 Ca 0.03 -0.02 -0.44 0.00 -0.53 0.00 0.00 54.79 53.84 2cr3 n ASP 30 Cb 0.01 0.20 -0.03 0.00 -0.64 0.00 0.00 41.12 40.66 2cr3 n ASP 30 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 2cr3 n VAL 31 N -2.43 1.70 -0.05 2.53 0.31 -1.18 -4.55 118.33 114.65 2cr3 n VAL 31 Ca -0.07 -0.42 -0.07 0.00 -0.01 0.00 0.00 64.34 63.76 2cr3 n VAL 31 Cb 0.60 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 33.48 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 0.93 0.41 -4.11 5.55 6.02 0.14 -4.94 117.38 121.37 2cr3 n GLN 32 Ca 0.16 0.05 -0.16 0.00 -0.01 0.00 0.00 57.00 57.05 2cr3 n GLN 32 Cb 0.22 -1.20 -0.04 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 n SER 33 N -2.76 -1.27 -3.87 1.08 2.88 -1.20 -4.95 113.62 103.52 2cr3 n SER 33 Ca -0.18 -3.02 -0.12 0.00 -1.33 0.00 0.00 58.87 54.22 2cr3 n SER 33 Cb 0.70 2.45 -0.14 0.00 -0.75 0.00 0.00 64.21 66.46 2cr3 n SER 33 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 2cr3 s ILE 34 N -2.94 0.00 -0.29 2.46 1.01 -1.26 -2.23 121.20 117.95 2cr3 s ILE 34 Ca 0.32 -0.03 0.01 0.00 0.00 0.00 0.00 60.65 60.94 2cr3 s ILE 34 Cb -0.00 -0.03 0.09 0.00 0.01 0.00 0.00 42.46 42.52 2cr3 s ILE 34 CO 0.23 -0.02 0.05 0.21 0.00 0.00 0.00 174.94 175.41 2cr3 s ASN 35 N -0.05 4.10 0.20 3.58 2.47 0.40 -4.93 114.94 120.70 2cr3 s ASN 35 Ca -0.01 -1.61 -0.30 0.00 0.42 0.00 0.00 52.86 51.37 2cr3 s ASN 35 Cb -0.00 -1.10 -0.08 0.00 -1.45 0.00 0.00 41.25 38.61 2cr3 s ASN 35 CO -0.00 -0.36 0.98 0.26 -3.72 0.00 0.00 177.10 174.26 2cr3 s TRP 36 N 1.41 3.86 0.15 0.43 0.52 -1.26 -0.36 118.94 123.69 2cr3 s TRP 36 Ca 0.06 1.83 0.01 0.00 0.02 0.00 0.00 56.10 58.02 2cr3 s TRP 36 Cb -0.18 -3.06 -0.04 0.00 -1.15 0.00 0.00 33.47 29.04 2cr3 s TRP 36 CO -0.16 0.20 0.00 -0.51 0.02 0.00 0.00 176.95 176.50 2cr3 s LEU 37 N -0.75 2.12 -0.22 2.99 1.43 0.61 -0.85 118.68 124.00 2cr3 s LEU 37 Ca 0.44 -1.15 -0.05 0.00 -1.03 0.00 0.00 54.13 52.34 2cr3 s LEU 37 Cb -0.26 0.02 0.12 0.00 0.03 0.00 0.00 46.19 46.10 2cr3 s LEU 37 CO 0.32 -0.59 0.42 -0.60 0.23 0.00 0.00 176.35 176.13 2cr3 s ARG 38 N -3.93 0.35 -1.92 1.70 3.52 0.18 -1.20 118.95 117.66 2cr3 s ARG 38 Ca 0.22 0.84 0.00 0.00 -0.13 0.00 0.00 55.73 56.65 2cr3 s ARG 38 Cb 0.06 0.02 0.00 0.00 -1.56 0.00 0.00 34.95 33.48 2cr3 s ARG 38 CO 0.02 -0.43 0.00 -0.25 -0.81 0.00 0.00 175.30 173.82 2cr3 n ASP 39 N 5.38 -5.72 -0.62 -2.12 9.92 -0.82 -2.53 116.55 120.04 2cr3 n ASP 39 Ca -0.06 0.17 0.00 0.00 -0.53 0.00 0.00 54.79 54.37 2cr3 n ASP 39 Cb 0.50 -4.84 0.00 0.00 -0.64 0.00 0.00 41.12 36.13 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 -0.81 0.68 3.56 0.44 0.00 -1.26 -0.02 105.19 107.77 2cr3 n GLY 40 Ca -0.23 -0.45 -0.15 0.00 0.00 0.00 0.00 46.02 45.20 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 -2.67 0.00 0.12 1.61 0.11 -1.05 -4.38 120.40 114.13 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 1.63 1.67 -3.33 0.00 0.00 175.10 175.07 2cr3 n GLN 42 N 1.28 2.15 -2.91 1.54 -0.06 -1.26 0.51 117.38 118.62 2cr3 n GLN 42 Ca -0.15 0.78 -0.34 0.00 -2.00 0.00 0.00 57.00 55.28 2cr3 n GLN 42 Cb 0.57 -2.56 -0.07 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 1.49 4.09 0.27 1.69 2.96 -0.03 -4.75 118.68 124.40 2cr3 s LEU 43 Ca 0.81 1.60 0.05 0.00 -0.22 0.00 0.00 54.13 56.37 2cr3 s LEU 43 Cb -0.68 -4.23 -0.06 0.00 0.50 0.00 0.00 46.19 41.72 2cr3 s LEU 43 CO 0.40 -0.23 -0.00 0.00 -1.32 0.00 0.00 176.35 175.20 2cr3 s ALA 44 N -1.95 2.13 0.30 5.97 0.00 -1.26 -4.88 121.76 122.06 2cr3 s ALA 44 Ca 0.56 -1.89 0.08 0.00 0.00 0.00 0.00 51.96 50.71 2cr3 s ALA 44 Cb -0.12 0.44 -0.04 0.00 0.00 0.00 0.00 23.12 23.40 2cr3 s ALA 44 CO 0.17 -0.21 0.18 -1.21 0.00 0.00 0.00 175.76 174.69 2cr3 s GLU 45 N -3.83 2.64 0.34 0.00 2.02 -1.26 -4.86 118.70 113.75 2cr3 s GLU 45 Ca 0.31 -1.29 -0.17 0.00 0.02 0.00 0.00 54.97 53.83 2cr3 s GLU 45 Cb 0.06 -2.38 0.04 0.00 0.10 0.00 0.00 34.13 31.94 2cr3 s GLU 45 CO 0.12 0.24 0.75 0.45 0.02 0.00 0.00 175.26 176.84 2cr3 s SER 46 N -3.86 -0.08 0.51 -0.19 0.15 -0.04 -4.91 113.70 105.29 2cr3 s SER 46 Ca 0.36 -0.95 0.44 0.00 0.70 0.00 0.00 55.95 56.50 2cr3 s SER 46 Cb -0.06 0.80 1.63 0.00 -1.71 0.00 0.00 66.02 66.68 2cr3 s SER 46 CO 0.24 -1.54 1.53 -0.46 1.20 0.00 0.00 173.24 174.21 2cr3 n ASN 47 N -1.03 0.07 -0.11 5.45 0.23 -1.26 -1.53 115.26 117.08 2cr3 n ASN 47 Ca -0.06 1.10 -0.17 0.00 -0.53 0.00 0.00 54.58 54.91 2cr3 n ASN 47 Cb 0.60 -0.55 -0.06 0.00 -2.08 0.00 0.00 39.78 37.69 2cr3 n ASN 47 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 2cr3 n ARG 48 N -4.14 0.55 -2.21 -3.83 1.74 -1.26 -4.87 116.66 102.65 2cr3 n ARG 48 Ca 0.42 0.25 -0.41 0.00 -0.77 0.00 0.00 57.85 57.35 2cr3 n ARG 48 Cb 1.84 -1.47 -0.03 0.00 -1.02 0.00 0.00 32.46 31.78 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 -2.71 2.96 -0.19 0.55 2.01 -0.58 -1.72 115.64 115.95 2cr3 s THR 49 Ca -0.32 0.93 -0.05 0.00 0.31 0.00 0.00 61.69 62.56 2cr3 s THR 49 Cb 0.08 -3.59 0.07 0.00 0.01 0.00 0.00 72.50 69.07 2cr3 s THR 49 CO 0.45 0.21 0.14 -0.60 -0.69 0.00 0.00 174.62 174.12 2cr3 s ARG 50 N -1.42 0.11 -0.47 4.92 6.06 0.57 -0.86 118.95 127.86 2cr3 s ARG 50 Ca 0.49 -0.02 -0.15 0.00 -2.50 0.00 0.00 55.73 53.55 2cr3 s ARG 50 Cb -0.38 -1.58 0.07 0.00 0.06 0.00 0.00 34.95 33.12 2cr3 s ARG 50 CO 0.48 -0.69 0.38 0.42 -2.50 0.00 0.00 175.30 173.39 2cr3 s ILE 51 N 2.20 5.13 -1.10 4.11 1.01 -1.26 0.00 121.20 131.29 2cr3 s ILE 51 Ca 0.04 -1.10 0.05 0.00 0.00 0.00 0.00 60.65 59.64 2cr3 s ILE 51 Cb -0.16 -4.07 0.24 0.00 0.01 0.00 0.00 42.46 38.48 2cr3 s ILE 51 CO -0.12 -0.57 0.96 0.35 0.00 0.00 0.00 174.94 175.56 2cr3 n THR 52 N 5.17 0.71 0.00 2.92 -2.24 0.01 -4.91 114.28 115.95 2cr3 n THR 52 Ca -0.12 -0.40 0.00 0.00 -2.27 0.00 0.00 64.05 61.26 2cr3 n THR 52 Cb 0.44 -0.27 0.00 0.00 -2.10 0.00 0.00 70.33 68.39 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 0.38 2.45 0.10 3.38 0.00 -1.26 -4.52 105.19 105.72 2cr3 n GLY 53 Ca 0.08 -0.68 0.01 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 1.47 -3.72 1.61 0.28 -1.26 -4.79 120.64 114.23 2cr3 n GLU 54 Ca 0.00 -1.20 -0.19 0.00 -0.16 0.00 0.00 57.16 55.61 2cr3 n GLU 54 Cb 0.00 -1.05 -0.17 0.00 1.43 0.00 0.00 31.44 31.65 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 -0.66 0.02 -0.15 3.44 2.02 -1.26 0.63 118.70 122.74 2cr3 s GLU 55 Ca 0.04 0.30 -0.07 0.00 0.02 0.00 0.00 54.97 55.25 2cr3 s GLU 55 Cb 0.02 -0.51 -0.04 0.00 0.10 0.00 0.00 34.13 33.70 2cr3 s GLU 55 CO 0.03 -0.28 0.09 0.08 0.02 0.00 0.00 175.26 175.19 2cr3 s VAL 56 N 1.87 5.03 -0.11 2.63 1.01 -1.14 -0.81 120.40 128.89 2cr3 s VAL 56 Ca 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 61.98 62.01 2cr3 s VAL 56 Cb -0.12 -3.22 0.04 0.00 0.00 0.00 0.00 36.38 33.07 2cr3 s VAL 56 CO -0.03 0.53 0.02 -0.70 0.00 0.00 0.00 175.10 174.92 2cr3 s GLU 57 N -0.29 0.52 -0.20 2.72 2.12 0.10 -0.16 118.70 123.50 2cr3 s GLU 57 Ca 0.09 -0.02 0.00 0.00 0.36 0.00 0.00 54.97 55.40 2cr3 s GLU 57 Cb -0.12 -1.31 0.02 0.00 0.26 0.00 0.00 34.13 32.99 2cr3 s GLU 57 CO 0.01 -0.42 -0.15 0.08 -0.54 0.00 0.00 175.26 174.23 2cr3 s VAL 58 N 1.97 2.31 0.26 3.70 1.01 0.22 0.21 120.40 130.09 2cr3 s VAL 58 Ca 0.03 -1.00 -0.29 0.00 0.00 0.00 0.00 61.98 60.72 2cr3 s VAL 58 Cb -0.14 -2.06 -0.09 0.00 0.00 0.00 0.00 36.38 34.09 2cr3 s VAL 58 CO -0.06 0.41 0.94 -1.10 0.00 0.00 0.00 175.10 175.28 2cr3 s GLN 59 N 1.29 4.76 -1.39 2.72 -0.21 -0.70 -1.13 119.66 125.00 2cr3 s GLN 59 Ca 0.03 1.43 -0.06 0.00 0.02 0.00 0.00 55.36 56.77 2cr3 s GLN 59 Cb -0.15 -3.12 0.03 0.00 1.00 0.00 0.00 33.01 30.77 2cr3 s GLN 59 CO -0.10 0.44 0.90 -3.47 -2.12 0.00 0.00 175.29 170.94 2cr3 n ASP 60 N 1.19 -3.27 -4.01 5.90 2.03 -0.37 -4.77 116.55 113.24 2cr3 n ASP 60 Ca -0.01 -0.75 -0.37 0.00 0.52 0.00 0.00 54.79 54.18 2cr3 n ASP 60 Cb 0.48 -4.21 0.04 0.00 -0.72 0.00 0.00 41.12 36.71 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 -2.98 -5.14 -3.97 1.67 3.41 -0.02 -3.89 113.62 102.71 2cr3 n SER 61 Ca -0.13 0.13 -0.09 0.00 -0.26 0.00 0.00 58.87 58.53 2cr3 n SER 61 Cb 0.61 -0.71 -0.08 0.00 -0.26 0.00 0.00 64.21 63.77 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 -2.01 0.14 -2.00 -3.33 -7.23 -1.26 -0.73 120.40 103.98 2cr3 s VAL 62 Ca 0.40 -1.46 0.10 0.00 -1.81 0.00 0.00 61.98 59.21 2cr3 s VAL 62 Cb -0.11 -1.56 0.28 0.00 0.56 0.00 0.00 36.38 35.56 2cr3 s VAL 62 CO 0.78 -0.65 1.03 -0.81 -0.31 0.00 0.00 175.10 175.14 2cr3 n PRO 63 N -0.05 0.49 -0.04 4.82 -0.04 -1.22 -2.11 135.00 136.86 2cr3 n PRO 63 Ca -0.12 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.35 2cr3 n PRO 63 Cb 0.62 -1.32 -0.13 0.00 -0.04 0.00 0.00 33.50 32.64 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 2.20 0.12 0.55 0.00 -1.26 -4.41 120.51 116.88 2cr3 n ALA 64 Ca 0.07 -0.67 0.05 0.00 0.00 0.00 0.00 53.44 52.90 2cr3 n ALA 64 Cb 0.03 -0.37 0.01 0.00 0.00 0.00 0.00 19.45 19.13 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 -1.99 0.00 3.32 -1.83 -3.47 116.42 112.46 2cr3 h ASP 65 Ca -0.18 0.00 -0.28 0.00 0.02 0.00 0.00 57.03 56.59 2cr3 h ASP 65 Cb 1.28 0.00 0.15 0.00 0.22 0.00 0.00 39.33 40.98 2cr3 h ASP 65 CO 0.01 0.32 -0.54 -1.54 -1.72 0.00 0.00 179.24 175.77 2cr3 n SER 66 N -2.99 -2.90 0.00 6.45 3.41 -1.19 -4.94 113.62 111.47 2cr3 n SER 66 Ca -0.01 -0.33 0.00 0.00 -0.26 0.00 0.00 58.87 58.27 2cr3 n SER 66 Cb 0.69 -0.79 0.00 0.00 -0.26 0.00 0.00 64.21 63.85 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 2.41 0.63 3.04 5.00 0.00 -1.04 -5.00 105.19 110.24 2cr3 n GLY 67 Ca 0.05 -1.60 -0.33 0.00 0.00 0.00 0.00 46.02 44.13 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 4.86 0.26 0.99 2.96 -1.26 -1.04 118.68 125.45 2cr3 s LEU 68 Ca 0.00 -2.50 -0.30 0.00 -0.22 0.00 0.00 54.13 51.12 2cr3 s LEU 68 Cb 0.00 -1.72 -0.09 0.00 0.50 0.00 0.00 46.19 44.87 2cr3 s LEU 68 CO 0.00 -0.38 1.06 -0.31 -1.32 0.00 0.00 176.35 175.41 2cr3 s TYR 69 N 0.45 3.68 -0.10 5.38 1.51 -0.54 -1.95 117.35 125.77 2cr3 s TYR 69 Ca 0.13 1.74 -0.02 0.00 -1.01 0.00 0.00 57.07 57.91 2cr3 s TYR 69 Cb -0.22 -3.21 0.04 0.00 -0.11 0.00 0.00 41.96 38.46 2cr3 s TYR 69 CO -0.04 -0.32 0.03 0.00 -1.11 0.00 0.00 175.55 174.11 2cr3 s ALA 70 N -1.05 0.62 -0.23 3.71 0.00 -0.34 0.52 121.76 125.00 2cr3 s ALA 70 Ca 0.44 -0.19 -0.10 0.00 0.00 0.00 0.00 51.96 52.11 2cr3 s ALA 70 Cb -0.30 -0.84 -0.05 0.00 0.00 0.00 0.00 23.12 21.93 2cr3 s ALA 70 CO 0.38 -0.69 0.16 0.00 0.00 0.00 0.00 175.76 175.60 2cr3 s VAL 72 N 0.84 2.49 -0.15 0.00 1.01 0.52 -0.95 120.40 124.16 2cr3 s VAL 72 Ca 0.08 -0.88 -0.06 0.00 0.00 0.00 0.00 61.98 61.12 2cr3 s VAL 72 Cb -0.13 -2.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.09 2cr3 s VAL 72 CO 0.03 0.44 0.04 0.42 0.00 0.00 0.00 175.10 176.03 2cr3 s THR 73 N 1.33 4.65 -0.39 3.92 -4.23 -1.13 0.15 115.64 119.94 2cr3 s THR 73 Ca 0.04 -0.09 -0.24 0.00 -1.18 0.00 0.00 61.69 60.22 2cr3 s THR 73 Cb -0.14 -3.05 0.01 0.00 1.34 0.00 0.00 72.50 70.66 2cr3 s THR 73 CO -0.09 0.51 0.82 -0.55 -0.54 0.00 0.00 174.62 174.78 2cr3 s SER 74 N -0.05 6.55 0.11 3.99 0.15 -0.95 -2.44 113.70 121.05 2cr3 s SER 74 Ca 0.06 0.30 0.07 0.00 0.70 0.00 0.00 55.95 57.08 2cr3 s SER 74 Cb -0.12 -2.41 -0.03 0.00 -1.71 0.00 0.00 66.02 61.74 2cr3 s SER 74 CO 0.01 -0.82 -0.17 -0.94 1.20 0.00 0.00 173.24 172.53 2cr3 s SER 75 N 1.94 2.15 0.00 5.45 1.04 -1.26 0.24 113.70 123.25 2cr3 s SER 75 Ca 0.33 -0.72 0.15 0.00 0.48 0.00 0.00 55.95 56.19 2cr3 s SER 75 Cb -0.12 -0.09 0.86 0.00 0.10 0.00 0.00 66.02 66.76 2cr3 s SER 75 CO 0.19 -0.05 1.37 -0.81 0.98 0.00 0.00 173.24 174.92 2cr3 n PRO 76 N 0.90 0.38 -0.00 4.02 -0.04 -1.26 -1.92 135.00 137.08 2cr3 n PRO 76 Ca -0.18 0.06 0.04 0.00 -0.04 0.00 0.00 63.50 63.38 2cr3 n PRO 76 Cb 0.55 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.46 2cr3 n PRO 76 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 n SER 77 N -1.11 0.49 0.00 3.54 2.88 -1.26 -5.06 113.62 113.10 2cr3 n SER 77 Ca 0.10 -0.68 0.00 0.00 -1.33 0.00 0.00 58.87 56.96 2cr3 n SER 77 Cb 0.08 1.01 0.00 0.00 -0.75 0.00 0.00 64.21 64.55 2cr3 n SER 77 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr3 n GLY 78 N 1.23 4.10 3.63 0.46 0.00 -0.81 -5.07 105.19 108.73 2cr3 n GLY 78 Ca 0.02 -0.67 -0.43 0.00 0.00 0.00 0.00 46.02 44.93 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 6.31 0.81 1.61 1.04 -1.26 -4.27 113.70 117.94 2cr3 s SER 79 Ca 0.00 1.77 -0.09 0.00 0.48 0.00 0.00 55.95 58.11 2cr3 s SER 79 Cb 0.00 -2.53 0.12 0.00 0.10 0.00 0.00 66.02 63.71 2cr3 s SER 79 CO 0.00 -1.29 1.13 -0.62 0.98 0.00 0.00 173.24 173.45 2cr3 s ASP 80 N 4.58 4.11 -0.18 7.02 2.15 -1.02 -4.89 116.67 128.44 2cr3 s ASP 80 Ca 0.76 0.27 -0.10 0.00 0.43 0.00 0.00 52.55 53.91 2cr3 s ASP 80 Cb -0.28 -0.64 0.06 0.00 -0.30 0.00 0.00 42.92 41.76 2cr3 s ASP 80 CO 0.31 -2.07 0.43 -0.89 -0.17 0.00 0.00 175.17 172.78 2cr3 s THR 81 N -3.48 -0.07 -0.16 1.71 2.01 -1.26 -2.85 115.64 111.54 2cr3 s THR 81 Ca 0.66 0.09 0.01 0.00 0.31 0.00 0.00 61.69 62.76 2cr3 s THR 81 Cb -0.07 -0.64 0.02 0.00 0.01 0.00 0.00 72.50 71.82 2cr3 s THR 81 CO 0.48 0.04 -0.16 -0.89 -0.69 0.00 0.00 174.62 173.40 2cr3 s THR 82 N 1.51 1.72 0.33 -0.82 2.01 -0.12 -4.94 115.64 115.33 2cr3 s THR 82 Ca -0.09 -0.73 -0.03 0.00 0.31 0.00 0.00 61.69 61.15 2cr3 s THR 82 Cb -0.08 -1.59 -0.04 0.00 0.01 0.00 0.00 72.50 70.79 2cr3 s THR 82 CO -0.13 0.48 0.58 -0.31 -0.69 0.00 0.00 174.62 174.55 2cr3 s TYR 83 N 1.42 3.49 -0.26 4.92 1.51 -1.25 -0.73 117.35 126.46 2cr3 s TYR 83 Ca 0.05 0.58 -0.01 0.00 -1.01 0.00 0.00 57.07 56.67 2cr3 s TYR 83 Cb -0.13 -2.07 0.14 0.00 -0.11 0.00 0.00 41.96 39.79 2cr3 s TYR 83 CO -0.11 0.10 0.36 -0.06 -1.11 0.00 0.00 175.55 174.72 2cr3 s PHE 84 N -2.24 -0.75 -0.52 2.71 0.40 0.18 -2.07 117.98 115.70 2cr3 s PHE 84 Ca 0.43 0.49 -0.29 0.00 -0.60 0.00 0.00 56.93 56.97 2cr3 s PHE 84 Cb -0.10 -0.14 0.03 0.00 0.51 0.00 0.00 43.02 43.32 2cr3 s PHE 84 CO 0.34 -0.80 1.18 0.45 0.70 0.00 0.00 175.22 177.09 2cr3 s SER 85 N 2.49 6.53 -0.06 1.36 0.15 0.24 -1.47 113.70 122.94 2cr3 s SER 85 Ca 0.11 0.34 -0.02 0.00 0.70 0.00 0.00 55.95 57.09 2cr3 s SER 85 Cb -0.15 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.58 2cr3 s SER 85 CO -0.21 -1.37 0.03 -0.69 1.20 0.00 0.00 173.24 172.20 2cr3 s VAL 86 N 4.76 4.49 -0.23 4.45 1.01 -0.20 0.18 120.40 134.85 2cr3 s VAL 86 Ca 0.47 -0.29 -0.04 0.00 0.00 0.00 0.00 61.98 62.11 2cr3 s VAL 86 Cb -0.08 -2.95 0.08 0.00 0.00 0.00 0.00 36.38 33.44 2cr3 s VAL 86 CO 0.29 0.52 0.12 0.21 0.00 0.00 0.00 175.10 176.24 2cr3 s ASN 87 N -1.18 2.85 -0.33 3.32 2.47 -1.19 -2.50 114.94 118.38 2cr3 s ASN 87 Ca 0.16 -0.91 -0.13 0.00 0.42 0.00 0.00 52.86 52.40 2cr3 s ASN 87 Cb -0.12 -0.26 -0.02 0.00 -1.45 0.00 0.00 41.25 39.40 2cr3 s ASN 87 CO 0.06 -0.39 0.23 -0.69 -3.72 0.00 0.00 177.10 172.59 2cr3 s VAL 88 N 2.13 5.27 -0.27 -5.21 1.01 -1.26 -0.23 120.40 121.84 2cr3 s VAL 88 Ca 0.05 -0.17 -0.25 0.00 0.00 0.00 0.00 61.98 61.61 2cr3 s VAL 88 Cb -0.16 -3.68 0.07 0.00 0.00 0.00 0.00 36.38 32.61 2cr3 s VAL 88 CO -0.22 0.02 0.73 -0.55 0.00 0.00 0.00 175.10 175.08 2cr3 s SER 89 N 1.72 -0.74 0.59 3.32 0.15 0.11 -3.38 113.70 115.47 2cr3 s SER 89 Ca 0.06 1.43 0.29 0.00 0.70 0.00 0.00 55.95 58.43 2cr3 s SER 89 Cb -0.17 1.45 1.66 0.00 -1.71 0.00 0.00 66.02 67.25 2cr3 s SER 89 CO 0.10 -0.25 2.10 -0.78 1.20 0.00 0.00 173.24 175.62 2cr3 h ASP 90 N 5.02 0.00 -3.57 5.45 3.58 -1.91 -3.34 116.42 121.65 2cr3 h ASP 90 Ca -0.29 0.00 -0.63 0.00 0.42 0.00 0.00 57.03 56.53 2cr3 h ASP 90 Cb 1.16 0.00 -0.13 0.00 1.72 0.00 0.00 39.33 42.08 2cr3 h ASP 90 CO 0.05 0.00 0.19 0.00 -2.88 0.00 0.00 179.24 176.60 2cr3 s ALA 91 N -4.62 3.42 0.14 -0.78 0.00 -1.26 -4.98 121.76 113.68 2cr3 s ALA 91 Ca -0.05 -0.89 0.06 0.00 0.00 0.00 0.00 51.96 51.08 2cr3 s ALA 91 Cb 0.15 -3.24 -0.04 0.00 0.00 0.00 0.00 23.12 19.99 2cr3 s ALA 91 CO 0.54 -1.48 0.04 -0.51 0.00 0.00 0.00 175.76 174.35 2cr3 s LEU 92 N 2.83 3.51 0.00 0.00 1.02 -1.26 -5.00 118.68 119.79 2cr3 s LEU 92 Ca 0.25 -0.24 0.15 0.00 0.02 0.00 0.00 54.13 54.31 2cr3 s LEU 92 Cb -0.14 -2.18 0.90 0.00 0.02 0.00 0.00 46.19 44.79 2cr3 s LEU 92 CO 0.16 0.11 1.31 -0.81 0.02 0.00 0.00 176.35 177.15 2cr3 n PRO 93 N 0.05 0.49 -0.71 1.29 -0.04 -1.26 -4.84 135.00 129.98 2cr3 n PRO 93 Ca -0.10 0.00 -0.32 0.00 -0.04 0.00 0.00 63.50 63.04 2cr3 n PRO 93 Cb 0.54 -1.48 0.16 0.00 -0.04 0.00 0.00 33.50 32.67 2cr3 n PRO 93 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2cr3 n SER 94 N -0.98 -2.26 -0.65 3.54 7.64 -1.26 -4.75 113.62 114.90 2cr3 n SER 94 Ca 0.11 0.04 0.04 0.00 1.01 0.00 0.00 58.87 60.06 2cr3 n SER 94 Cb 0.05 -1.05 -0.01 0.00 -1.01 0.00 0.00 64.21 62.19 2cr3 n SER 94 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 95 N 1.82 -1.63 0.24 0.23 0.00 -1.26 -4.26 105.19 100.32 2cr3 n GLY 95 Ca 0.03 -1.22 -0.09 0.00 0.00 0.00 0.00 46.02 44.73 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 0.68 -7.15 1.61 0.13 -2.00 -3.46 132.00 121.80 2cr3 h PRO 96 Ca 0.01 -0.36 -0.62 0.00 -0.87 0.00 0.00 66.00 64.16 2cr3 h PRO 96 Cb 0.24 0.01 -0.34 0.00 0.13 0.00 0.00 31.00 31.04 2cr3 h PRO 96 CO 0.00 0.97 -0.92 -1.13 -0.23 0.00 0.00 178.00 176.69 2cr3 n SER 97 N -4.03 -1.02 -4.55 1.44 3.41 -1.26 -4.76 113.62 102.85 2cr3 n SER 97 Ca -0.02 -1.25 -0.37 0.00 -0.26 0.00 0.00 58.87 56.97 2cr3 n SER 97 Cb 0.54 -1.59 -0.03 0.00 -0.26 0.00 0.00 64.21 62.87 2cr3 n SER 97 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 2cr3 s SER 98 N -3.56 5.35 0.00 4.04 0.01 -1.26 -5.16 113.70 113.11 2cr3 s SER 98 Ca 0.59 0.06 0.00 0.00 1.31 0.00 0.00 55.95 57.91 2cr3 s SER 98 Cb -0.35 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.35 2cr3 s SER 98 CO 1.01 -2.38 0.00 0.61 0.41 0.00 0.00 173.24 172.89