#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 4.94 0.10 1.61 0.01 -1.26 -4.90 113.70 114.20 2cr3 s SER 2 Ca 0.00 -0.10 -0.01 0.00 1.31 0.00 0.00 55.95 57.15 2cr3 s SER 2 Cb 0.00 -2.54 -0.04 0.00 0.21 0.00 0.00 66.02 63.65 2cr3 s SER 2 CO 0.00 -2.80 0.01 -0.55 0.41 0.00 0.00 173.24 170.31 2cr3 s SER 3 N 8.83 0.43 0.77 2.44 0.15 -1.26 -5.12 113.70 119.95 2cr3 s SER 3 Ca 0.75 -1.11 0.00 0.00 0.70 0.00 0.00 55.95 56.29 2cr3 s SER 3 Cb -0.10 0.24 0.00 0.00 -1.71 0.00 0.00 66.02 64.45 2cr3 s SER 3 CO 0.09 -0.66 0.00 0.61 1.20 0.00 0.00 173.24 174.48 2cr3 n GLY 4 N -0.01 -0.56 2.28 9.45 0.00 -1.26 -4.09 105.19 111.01 2cr3 n GLY 4 Ca -0.09 -0.77 -0.30 0.00 0.00 0.00 0.00 46.02 44.86 2cr3 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2cr3 n SER 5 N -3.23 6.21 -4.04 1.61 3.41 -1.26 -4.98 113.62 111.34 2cr3 n SER 5 Ca 0.00 -3.77 -0.15 0.00 -0.26 0.00 0.00 58.87 54.69 2cr3 n SER 5 Cb 0.00 -0.67 -0.13 0.00 -0.26 0.00 0.00 64.21 63.16 2cr3 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 2cr3 s SER 6 N -2.68 0.89 0.00 4.04 1.04 -1.26 -4.90 113.70 110.83 2cr3 s SER 6 Ca 0.56 -0.39 0.00 0.00 0.48 0.00 0.00 55.95 56.60 2cr3 s SER 6 Cb 0.45 -0.02 0.00 0.00 0.10 0.00 0.00 66.02 66.55 2cr3 s SER 6 CO -0.05 -0.08 0.00 0.61 0.98 0.00 0.00 173.24 174.70 2cr3 n GLY 7 N 2.01 3.04 3.22 7.32 0.00 -1.26 -4.80 105.19 114.72 2cr3 n GLY 7 Ca -0.19 -0.88 -0.10 0.00 0.00 0.00 0.00 46.02 44.85 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 0.09 -0.26 1.61 -7.23 -1.26 -5.14 120.40 108.20 2cr3 s VAL 8 Ca 0.00 -1.73 -0.11 0.00 -1.81 0.00 0.00 61.98 58.34 2cr3 s VAL 8 Cb 0.00 -1.98 -0.05 0.00 0.56 0.00 0.00 36.38 34.91 2cr3 s VAL 8 CO 0.00 -0.40 0.17 -1.83 -0.31 0.00 0.00 175.10 172.73 2cr3 s GLU 9 N -4.02 4.00 -0.60 4.82 -1.05 -1.26 -5.05 118.70 115.54 2cr3 s GLU 9 Ca 0.22 -0.30 -0.05 0.00 -0.15 0.00 0.00 54.97 54.68 2cr3 s GLU 9 Cb 0.06 -3.58 0.16 0.00 -0.44 0.00 0.00 34.13 30.32 2cr3 s GLU 9 CO 0.01 -0.06 0.43 0.08 0.95 0.00 0.00 175.26 176.68 2cr3 s VAL 10 N 1.40 3.95 -0.10 1.83 1.01 -1.26 -3.04 120.40 124.20 2cr3 s VAL 10 Ca 0.07 -2.61 -0.29 0.00 0.00 0.00 0.00 61.98 59.15 2cr3 s VAL 10 Cb -0.15 -3.58 -0.06 0.00 0.00 0.00 0.00 36.38 32.59 2cr3 s VAL 10 CO 0.08 -0.86 1.98 -0.70 0.00 0.00 0.00 175.10 175.60 2cr3 s GLU 11 N 0.33 3.72 0.33 2.72 2.12 -0.82 -4.63 118.70 122.47 2cr3 s GLU 11 Ca 0.14 2.21 -0.19 0.00 0.36 0.00 0.00 54.97 57.49 2cr3 s GLU 11 Cb -0.20 -4.21 -0.09 0.00 0.26 0.00 0.00 34.13 29.89 2cr3 s GLU 11 CO -0.04 -1.42 0.82 0.45 -0.54 0.00 0.00 175.26 174.53 2cr3 s SER 12 N 5.71 6.98 0.17 -1.70 0.15 -1.26 0.66 113.70 124.40 2cr3 s SER 12 Ca 0.89 1.51 -0.03 0.00 0.70 0.00 0.00 55.95 59.02 2cr3 s SER 12 Cb -0.36 -2.46 -0.03 0.00 -1.71 0.00 0.00 66.02 61.46 2cr3 s SER 12 CO 0.37 -0.16 0.14 -0.36 1.20 0.00 0.00 173.24 174.43 2cr3 s PHE 13 N -1.86 0.85 -0.22 3.44 0.40 0.36 -4.85 117.98 116.09 2cr3 s PHE 13 Ca 0.53 -1.17 -0.11 0.00 -0.60 0.00 0.00 56.93 55.58 2cr3 s PHE 13 Cb -0.13 -0.39 0.08 0.00 0.51 0.00 0.00 43.02 43.09 2cr3 s PHE 13 CO 0.18 -0.62 0.52 -1.17 0.70 0.00 0.00 175.22 174.83 2cr3 s LEU 14 N -3.07 -0.60 0.00 -0.37 1.98 -1.26 -3.54 118.68 111.82 2cr3 s LEU 14 Ca 0.28 1.18 -0.00 0.00 -2.89 0.00 0.00 54.13 52.69 2cr3 s LEU 14 Cb 0.06 1.77 0.00 0.00 0.66 0.00 0.00 46.19 48.68 2cr3 s LEU 14 CO 0.05 -0.22 0.24 1.33 -1.89 0.00 0.00 176.35 175.86 2cr3 n VAL 15 N 4.71 0.00 -4.36 1.68 0.24 0.65 -4.95 118.33 116.29 2cr3 n VAL 15 Ca -0.17 -0.96 -0.18 0.00 -2.04 0.00 0.00 64.34 60.99 2cr3 n VAL 15 Cb 0.54 0.57 -0.10 0.00 -1.47 0.00 0.00 33.84 33.38 2cr3 n VAL 15 CO 0.00 0.00 0.00 -1.38 -2.14 0.00 0.00 176.83 173.31 2cr3 s HIS 16 N -3.79 1.69 -0.84 6.34 -3.43 -1.25 0.14 115.29 114.15 2cr3 s HIS 16 Ca 0.16 -1.11 -0.25 0.00 -0.80 0.00 0.00 55.06 53.05 2cr3 s HIS 16 Cb -0.00 -1.03 -0.04 0.00 -1.43 0.00 0.00 32.58 30.07 2cr3 s HIS 16 CO 0.11 -0.22 1.93 -1.25 -2.00 0.00 0.00 174.74 173.31 2cr3 s PRO 17 N -3.98 2.57 0.00 -0.38 0.04 -1.26 -2.25 135.00 129.74 2cr3 s PRO 17 Ca 0.37 -0.09 0.00 0.00 0.04 0.00 0.00 61.00 61.32 2cr3 s PRO 17 Cb 0.08 -4.91 0.00 0.00 0.04 0.00 0.00 34.50 29.71 2cr3 s PRO 17 CO 0.14 -3.24 0.00 0.41 0.04 0.00 0.00 177.00 174.36 2cr3 n GLY 18 N 6.60 0.58 1.80 0.56 0.00 -0.15 -4.92 105.19 109.66 2cr3 n GLY 18 Ca 0.36 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.25 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 0.28 -4.25 1.61 9.92 -0.95 -3.97 116.55 119.19 2cr3 n ASP 19 Ca 0.00 -1.35 -0.38 0.00 -0.53 0.00 0.00 54.79 52.54 2cr3 n ASP 19 Cb 0.00 -0.40 -0.12 0.00 -0.64 0.00 0.00 41.12 39.95 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 4.49 -0.68 0.64 2.96 -1.26 -0.89 118.68 123.94 2cr3 s LEU 20 Ca 0.33 -1.30 -0.27 0.00 -0.22 0.00 0.00 54.13 52.68 2cr3 s LEU 20 Cb -0.01 -1.86 0.03 0.00 0.50 0.00 0.00 46.19 44.85 2cr3 s LEU 20 CO 0.23 -0.37 1.21 -0.22 -1.32 0.00 0.00 176.35 175.88 2cr3 s LEU 21 N 1.36 3.39 -0.12 -0.68 2.96 -0.39 -4.88 118.68 120.32 2cr3 s LEU 21 Ca -0.00 -0.34 -0.02 0.00 -0.22 0.00 0.00 54.13 53.55 2cr3 s LEU 21 Cb -0.20 -2.73 -0.03 0.00 0.50 0.00 0.00 46.19 43.73 2cr3 s LEU 21 CO 0.02 -1.68 -0.04 -1.10 -1.32 0.00 0.00 176.35 172.23 2cr3 s GLN 22 N 5.29 3.31 0.36 1.98 -0.21 -1.26 -0.96 119.66 128.16 2cr3 s GLN 22 Ca 0.36 -0.51 0.04 0.00 0.02 0.00 0.00 55.36 55.26 2cr3 s GLN 22 Cb -0.09 -2.80 -0.05 0.00 1.00 0.00 0.00 33.01 31.07 2cr3 s GLN 22 CO 0.18 0.43 0.07 -0.51 -2.12 0.00 0.00 175.29 173.33 2cr3 s LEU 23 N -0.15 2.17 -0.13 2.90 1.43 0.71 -4.96 118.68 120.65 2cr3 s LEU 23 Ca 0.03 -1.46 -0.13 0.00 -1.03 0.00 0.00 54.13 51.54 2cr3 s LEU 23 Cb -0.13 -0.36 0.04 0.00 0.03 0.00 0.00 46.19 45.76 2cr3 s LEU 23 CO 0.02 -0.69 0.36 -0.60 0.23 0.00 0.00 176.35 175.68 2cr3 s ARG 24 N -3.85 0.43 -0.20 1.70 3.52 -1.26 -3.00 118.95 116.30 2cr3 s ARG 24 Ca 0.32 0.48 -0.03 0.00 -0.13 0.00 0.00 55.73 56.38 2cr3 s ARG 24 Cb 0.07 0.21 -0.00 0.00 -1.56 0.00 0.00 34.95 33.67 2cr3 s ARG 24 CO 0.15 -0.06 -0.08 0.00 -0.81 0.00 0.00 175.30 174.51 2cr3 s ARG 26 N 1.32 3.78 0.29 0.00 1.70 -1.26 -4.92 118.95 119.87 2cr3 s ARG 26 Ca 0.04 1.97 0.02 0.00 -0.47 0.00 0.00 55.73 57.29 2cr3 s ARG 26 Cb -0.14 -4.12 0.02 0.00 -0.57 0.00 0.00 34.95 30.14 2cr3 s ARG 26 CO -0.04 -1.34 0.18 1.28 -1.08 0.00 0.00 175.30 174.30 2cr3 n LEU 27 N 8.75 0.00 0.00 -1.89 4.77 -1.26 -5.00 117.00 122.36 2cr3 n LEU 27 Ca 0.21 -1.58 -0.13 0.00 -0.03 0.00 0.00 56.01 54.47 2cr3 n LEU 27 Cb 0.44 0.02 -0.03 0.00 -2.33 0.00 0.00 43.42 41.53 2cr3 n LEU 27 CO 0.65 -0.40 0.18 -2.11 -1.33 0.00 0.00 177.39 174.39 2cr3 n ARG 28 N -1.10 0.69 -0.00 3.23 1.85 -1.26 -5.02 116.66 115.05 2cr3 n ARG 28 Ca -0.03 -2.61 0.02 0.00 -1.00 0.00 0.00 57.85 54.23 2cr3 n ARG 28 Cb 0.34 2.55 0.09 0.00 -1.05 0.00 0.00 32.46 34.38 2cr3 n ARG 28 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 2cr3 n ASP 29 N -1.64 0.04 -0.02 2.89 9.92 -1.26 -3.33 116.55 123.16 2cr3 n ASP 29 Ca 0.00 -1.91 -0.02 0.00 -0.53 0.00 0.00 54.79 52.33 2cr3 n ASP 29 Cb 0.55 -0.01 -0.02 0.00 -0.64 0.00 0.00 41.12 41.01 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 -0.52 4.06 -4.30 -2.24 9.92 -1.26 -5.05 116.55 117.16 2cr3 n ASP 30 Ca 0.02 -0.01 -0.52 0.00 -0.53 0.00 0.00 54.79 53.76 2cr3 n ASP 30 Cb 0.02 0.30 -0.05 0.00 -0.64 0.00 0.00 41.12 40.74 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 -2.32 0.91 -0.10 2.53 0.31 -1.21 -4.56 118.33 113.90 2cr3 n VAL 31 Ca -0.05 -0.23 -0.15 0.00 -0.01 0.00 0.00 64.34 63.90 2cr3 n VAL 31 Cb 0.58 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.43 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 1.22 0.46 -4.13 5.55 6.02 0.71 -4.94 117.38 122.27 2cr3 n GLN 32 Ca 0.18 0.12 -0.15 0.00 -0.01 0.00 0.00 57.00 57.14 2cr3 n GLN 32 Cb 0.15 -1.34 -0.05 0.00 1.02 0.00 0.00 30.24 30.02 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 -6.02 1.02 0.01 1.08 0.15 -1.21 -4.96 113.70 103.77 2cr3 s SER 33 Ca -0.26 -1.53 0.01 0.00 0.70 0.00 0.00 55.95 54.87 2cr3 s SER 33 Cb 0.07 0.63 -0.01 0.00 -1.71 0.00 0.00 66.02 65.00 2cr3 s SER 33 CO 0.42 -1.22 -0.03 -0.63 1.20 0.00 0.00 173.24 172.98 2cr3 s ILE 34 N -3.22 0.21 -0.29 6.45 1.01 -1.26 -2.08 121.20 122.02 2cr3 s ILE 34 Ca 0.33 -0.32 0.00 0.00 0.00 0.00 0.00 60.65 60.67 2cr3 s ILE 34 Cb 0.01 -0.22 0.09 0.00 0.01 0.00 0.00 42.46 42.34 2cr3 s ILE 34 CO 0.21 -0.07 0.05 0.21 0.00 0.00 0.00 174.94 175.35 2cr3 s ASN 35 N -0.41 4.03 0.16 3.58 2.47 0.44 -4.92 114.94 120.28 2cr3 s ASN 35 Ca -0.03 -1.57 -0.30 0.00 0.42 0.00 0.00 52.86 51.38 2cr3 s ASN 35 Cb -0.03 -1.04 -0.07 0.00 -1.45 0.00 0.00 41.25 38.66 2cr3 s ASN 35 CO -0.00 -0.36 1.04 0.26 -3.72 0.00 0.00 177.10 174.31 2cr3 s TRP 36 N 1.46 3.70 0.20 0.43 0.52 -1.26 -0.27 118.94 123.73 2cr3 s TRP 36 Ca 0.06 1.69 0.03 0.00 0.02 0.00 0.00 56.10 57.90 2cr3 s TRP 36 Cb -0.18 -3.17 -0.05 0.00 -1.15 0.00 0.00 33.47 28.92 2cr3 s TRP 36 CO -0.17 -0.24 -0.02 -0.51 0.02 0.00 0.00 176.95 176.04 2cr3 s LEU 37 N -0.28 2.21 -0.24 2.99 1.43 0.66 -0.75 118.68 124.71 2cr3 s LEU 37 Ca 0.48 -1.18 -0.04 0.00 -1.03 0.00 0.00 54.13 52.36 2cr3 s LEU 37 Cb -0.27 -0.22 0.12 0.00 0.03 0.00 0.00 46.19 45.85 2cr3 s LEU 37 CO 0.33 -0.50 0.43 -0.60 0.23 0.00 0.00 176.35 176.24 2cr3 s ARG 38 N -3.86 0.38 -1.86 1.70 3.52 0.20 -1.28 118.95 117.75 2cr3 s ARG 38 Ca 0.26 0.82 0.00 0.00 -0.13 0.00 0.00 55.73 56.68 2cr3 s ARG 38 Cb 0.05 0.01 0.00 0.00 -1.56 0.00 0.00 34.95 33.46 2cr3 s ARG 38 CO 0.06 -0.48 0.00 -0.25 -0.81 0.00 0.00 175.30 173.83 2cr3 n ASP 39 N 5.39 -5.51 -0.58 -2.12 8.00 -0.74 -2.62 116.55 118.37 2cr3 n ASP 39 Ca -0.05 0.20 0.00 0.00 0.71 0.00 0.00 54.79 55.65 2cr3 n ASP 39 Cb 0.50 -4.63 0.00 0.00 -0.02 0.00 0.00 41.12 36.97 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 -0.82 0.68 3.54 0.44 0.00 -1.26 -5.04 105.19 102.73 2cr3 n GLY 40 Ca -0.22 -0.42 -0.14 0.00 0.00 0.00 0.00 46.02 45.24 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 -2.60 0.00 0.13 1.61 0.11 -1.08 -5.13 120.40 113.44 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 1.64 1.67 -3.33 0.00 0.00 175.10 175.08 2cr3 n GLN 42 N 0.78 2.24 -2.90 1.54 -0.06 -1.26 0.60 117.38 118.31 2cr3 n GLN 42 Ca -0.15 0.81 -0.34 0.00 -2.00 0.00 0.00 57.00 55.32 2cr3 n GLN 42 Cb 0.58 -2.60 -0.07 0.00 -4.06 0.00 0.00 30.24 24.09 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 1.38 4.10 0.20 1.69 2.96 0.07 -4.73 118.68 124.34 2cr3 s LEU 43 Ca 0.80 1.61 0.07 0.00 -0.22 0.00 0.00 54.13 56.40 2cr3 s LEU 43 Cb -0.66 -4.23 -0.05 0.00 0.50 0.00 0.00 46.19 41.76 2cr3 s LEU 43 CO 0.39 -0.22 -0.14 0.00 -1.32 0.00 0.00 176.35 175.06 2cr3 s ALA 44 N -1.94 1.93 0.28 5.97 0.00 -1.26 -4.90 121.76 121.85 2cr3 s ALA 44 Ca 0.56 -1.64 0.08 0.00 0.00 0.00 0.00 51.96 50.96 2cr3 s ALA 44 Cb -0.12 -0.06 -0.04 0.00 0.00 0.00 0.00 23.12 22.90 2cr3 s ALA 44 CO 0.17 0.04 0.15 -1.21 0.00 0.00 0.00 175.76 174.91 2cr3 s GLU 45 N -3.66 2.62 0.30 0.00 2.02 -1.26 -4.82 118.70 113.90 2cr3 s GLU 45 Ca 0.22 -1.28 -0.11 0.00 0.02 0.00 0.00 54.97 53.82 2cr3 s GLU 45 Cb -0.00 -2.37 0.04 0.00 0.10 0.00 0.00 34.13 31.90 2cr3 s GLU 45 CO 0.06 0.30 0.59 -1.13 0.02 0.00 0.00 175.26 175.10 2cr3 n SER 46 N -1.12 -1.73 -0.49 -0.19 3.41 0.68 -4.91 113.62 109.27 2cr3 n SER 46 Ca -0.06 -2.22 0.41 0.00 -0.26 0.00 0.00 58.87 56.74 2cr3 n SER 46 Cb 0.59 2.88 0.69 0.00 -0.26 0.00 0.00 64.21 68.11 2cr3 n SER 46 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 175.04 175.66 2cr3 h ASN 47 N 1.50 0.19 0.00 4.04 4.21 -2.00 -2.46 115.58 121.06 2cr3 h ASN 47 Ca -0.25 0.14 -0.03 0.00 1.21 0.00 0.00 56.30 57.36 2cr3 h ASN 47 Cb 0.94 0.14 -0.00 0.00 -1.12 0.00 0.00 38.32 38.27 2cr3 h ASN 47 CO 0.32 -0.22 -0.99 0.54 -1.29 0.00 0.00 177.43 175.79 2cr3 n ARG 48 N -4.65 0.52 -2.13 0.81 1.74 -1.26 -4.83 116.66 106.85 2cr3 n ARG 48 Ca 0.40 0.28 -0.39 0.00 -0.77 0.00 0.00 57.85 57.38 2cr3 n ARG 48 Cb 1.59 -1.49 -0.01 0.00 -1.02 0.00 0.00 32.46 31.53 2cr3 n ARG 48 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2cr3 s THR 49 N -2.74 2.79 -0.15 0.55 2.01 -0.93 -1.80 115.64 115.38 2cr3 s THR 49 Ca -0.27 0.70 -0.05 0.00 0.31 0.00 0.00 61.69 62.39 2cr3 s THR 49 Cb 0.04 -3.41 0.07 0.00 0.01 0.00 0.00 72.50 69.22 2cr3 s THR 49 CO 0.39 0.10 0.28 -0.60 -0.69 0.00 0.00 174.62 174.10 2cr3 s ARG 50 N -2.22 0.18 -0.45 4.92 6.06 0.40 -0.23 118.95 127.61 2cr3 s ARG 50 Ca 0.56 0.73 -0.10 0.00 -2.50 0.00 0.00 55.73 54.43 2cr3 s ARG 50 Cb -0.36 -0.10 0.09 0.00 0.06 0.00 0.00 34.95 34.65 2cr3 s ARG 50 CO 0.46 -0.33 0.31 0.42 -2.50 0.00 0.00 175.30 173.66 2cr3 s ILE 51 N 2.44 4.34 -1.82 4.11 1.01 -1.26 0.11 121.20 130.13 2cr3 s ILE 51 Ca 0.02 -1.52 0.04 0.00 0.00 0.00 0.00 60.65 59.19 2cr3 s ILE 51 Cb -0.12 -3.73 0.12 0.00 0.01 0.00 0.00 42.46 38.74 2cr3 s ILE 51 CO -0.10 -0.62 1.04 0.35 0.00 0.00 0.00 174.94 175.61 2cr3 n THR 52 N 4.95 0.23 0.00 2.92 -2.24 0.33 -4.91 114.28 115.56 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 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.65 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 0.62 2.63 0.18 3.38 0.00 -1.26 -4.54 105.19 106.20 2cr3 n GLY 53 Ca 0.05 -0.69 0.03 0.00 0.00 0.00 0.00 46.02 45.40 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 1.12 -3.95 1.61 0.28 -1.26 -4.77 120.64 113.67 2cr3 n GLU 54 Ca 0.00 -0.65 -0.16 0.00 -0.16 0.00 0.00 57.16 56.18 2cr3 n GLU 54 Cb 0.00 -1.03 -0.16 0.00 1.43 0.00 0.00 31.44 31.68 2cr3 n GLU 54 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 2cr3 s GLU 55 N -0.74 0.28 -0.05 3.44 2.02 -1.26 0.12 118.70 122.50 2cr3 s GLU 55 Ca 0.06 0.03 0.02 0.00 0.02 0.00 0.00 54.97 55.09 2cr3 s GLU 55 Cb 0.05 -0.41 -0.03 0.00 0.10 0.00 0.00 34.13 33.83 2cr3 s GLU 55 CO 0.11 -0.08 -0.08 0.08 0.02 0.00 0.00 175.26 175.31 2cr3 s VAL 56 N 0.74 3.62 -0.05 2.63 1.01 -1.16 -0.52 120.40 126.68 2cr3 s VAL 56 Ca -0.07 -0.56 -0.02 0.00 0.00 0.00 0.00 61.98 61.32 2cr3 s VAL 56 Cb -0.10 -2.49 0.03 0.00 0.00 0.00 0.00 36.38 33.81 2cr3 s VAL 56 CO -0.01 0.56 0.05 -0.70 0.00 0.00 0.00 175.10 175.00 2cr3 s GLU 57 N -0.92 0.00 -0.23 2.72 2.12 0.12 -0.20 118.70 122.30 2cr3 s GLU 57 Ca 0.13 0.34 0.02 0.00 0.36 0.00 0.00 54.97 55.82 2cr3 s GLU 57 Cb -0.11 -0.60 0.05 0.00 0.26 0.00 0.00 34.13 33.73 2cr3 s GLU 57 CO 0.03 -0.34 -0.11 0.08 -0.54 0.00 0.00 175.26 174.38 2cr3 s VAL 58 N 2.15 1.96 0.35 3.70 1.01 -0.14 0.15 120.40 129.57 2cr3 s VAL 58 Ca 0.05 -1.36 -0.26 0.00 0.00 0.00 0.00 61.98 60.40 2cr3 s VAL 58 Cb -0.12 -2.05 -0.09 0.00 0.00 0.00 0.00 36.38 34.12 2cr3 s VAL 58 CO -0.03 0.07 1.04 -1.10 0.00 0.00 0.00 175.10 175.08 2cr3 s GLN 59 N 1.23 4.39 -1.45 2.72 -0.21 -0.74 -1.27 119.66 124.33 2cr3 s GLN 59 Ca -0.05 1.57 -0.08 0.00 0.02 0.00 0.00 55.36 56.81 2cr3 s GLN 59 Cb -0.18 -2.80 0.05 0.00 1.00 0.00 0.00 33.01 31.08 2cr3 s GLN 59 CO -0.07 0.05 0.87 -3.47 -2.12 0.00 0.00 175.29 170.56 2cr3 n ASP 60 N 0.46 -3.41 -4.03 5.90 2.03 -0.43 -4.73 116.55 112.34 2cr3 n ASP 60 Ca 0.02 -0.80 -0.37 0.00 0.52 0.00 0.00 54.79 54.17 2cr3 n ASP 60 Cb 0.48 -3.95 0.05 0.00 -0.72 0.00 0.00 41.12 36.98 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 -2.92 -4.78 -3.97 1.67 3.41 -0.06 -3.96 113.62 103.01 2cr3 n SER 61 Ca -0.09 0.12 -0.08 0.00 -0.26 0.00 0.00 58.87 58.56 2cr3 n SER 61 Cb 0.59 -0.71 -0.08 0.00 -0.26 0.00 0.00 64.21 63.74 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 -0.98 120.40 103.72 2cr3 s VAL 62 Ca 0.40 -1.47 0.11 0.00 -1.81 0.00 0.00 61.98 59.21 2cr3 s VAL 62 Cb -0.09 -1.53 0.31 0.00 0.56 0.00 0.00 36.38 35.63 2cr3 s VAL 62 CO 0.76 -0.70 1.08 -0.81 -0.31 0.00 0.00 175.10 175.13 2cr3 n PRO 63 N -0.03 0.49 -0.05 4.82 -0.04 -1.23 -2.14 135.00 136.83 2cr3 n PRO 63 Ca -0.13 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.33 2cr3 n PRO 63 Cb 0.62 -1.35 -0.14 0.00 -0.04 0.00 0.00 33.50 32.60 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 -0.85 2.11 0.12 0.55 0.00 -1.26 -4.40 120.51 116.78 2cr3 n ALA 64 Ca 0.08 -0.78 0.04 0.00 0.00 0.00 0.00 53.44 52.78 2cr3 n ALA 64 Cb 0.04 -0.36 0.01 0.00 0.00 0.00 0.00 19.45 19.14 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 -1.79 0.00 3.32 -1.84 -3.47 116.42 112.64 2cr3 h ASP 65 Ca -0.23 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.48 2cr3 h ASP 65 Cb 1.45 0.00 0.18 0.00 0.22 0.00 0.00 39.33 41.18 2cr3 h ASP 65 CO 0.01 0.41 -1.02 -1.54 -1.72 0.00 0.00 179.24 175.39 2cr3 n SER 66 N -3.06 -2.71 0.00 6.45 3.41 -1.19 -4.94 113.62 111.58 2cr3 n SER 66 Ca -0.01 -0.20 0.00 0.00 -0.26 0.00 0.00 58.87 58.40 2cr3 n SER 66 Cb 0.72 -0.75 0.00 0.00 -0.26 0.00 0.00 64.21 63.92 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 2.57 0.46 3.04 5.00 0.00 -1.15 -5.00 105.19 110.11 2cr3 n GLY 67 Ca 0.02 -1.52 -0.33 0.00 0.00 0.00 0.00 46.02 44.19 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 4.85 0.22 0.99 2.96 -1.26 -1.35 118.68 125.09 2cr3 s LEU 68 Ca 0.00 -2.58 -0.30 0.00 -0.22 0.00 0.00 54.13 51.04 2cr3 s LEU 68 Cb 0.00 -1.73 -0.08 0.00 0.50 0.00 0.00 46.19 44.88 2cr3 s LEU 68 CO 0.00 -0.36 1.06 -0.31 -1.32 0.00 0.00 176.35 175.41 2cr3 s TYR 69 N 0.33 3.68 -0.10 5.38 1.51 -0.66 -1.78 117.35 125.71 2cr3 s TYR 69 Ca 0.14 1.71 -0.02 0.00 -1.01 0.00 0.00 57.07 57.88 2cr3 s TYR 69 Cb -0.22 -3.20 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 0.00 175.55 174.12 2cr3 s ALA 70 N -0.70 0.64 -0.22 3.71 0.00 -0.40 0.79 121.76 125.57 2cr3 s ALA 70 Ca 0.46 -0.20 -0.13 0.00 0.00 0.00 0.00 51.96 52.09 2cr3 s ALA 70 Cb -0.29 -0.84 -0.04 0.00 0.00 0.00 0.00 23.12 21.94 2cr3 s ALA 70 CO 0.36 -0.70 0.27 0.00 0.00 0.00 0.00 175.76 175.70 2cr3 s VAL 72 N 1.20 2.90 -0.13 0.00 1.01 0.63 -1.18 120.40 124.83 2cr3 s VAL 72 Ca 0.13 -0.72 -0.04 0.00 0.00 0.00 0.00 61.98 61.35 2cr3 s VAL 72 Cb -0.14 -2.32 -0.03 0.00 0.00 0.00 0.00 36.38 33.88 2cr3 s VAL 72 CO 0.06 0.42 0.02 0.42 0.00 0.00 0.00 175.10 176.02 2cr3 s THR 73 N 1.40 4.46 -0.40 3.92 -4.23 -1.07 0.17 115.64 119.89 2cr3 s THR 73 Ca 0.05 -0.17 -0.21 0.00 -1.18 0.00 0.00 61.69 60.18 2cr3 s THR 73 Cb -0.14 -2.94 0.01 0.00 1.34 0.00 0.00 72.50 70.77 2cr3 s THR 73 CO -0.06 0.54 0.66 -0.44 -0.54 0.00 0.00 174.62 174.78 2cr3 s SER 74 N -0.28 6.39 0.11 3.99 0.01 -0.88 -2.22 113.70 120.82 2cr3 s SER 74 Ca 0.07 -0.08 0.07 0.00 1.31 0.00 0.00 55.95 57.33 2cr3 s SER 74 Cb -0.12 -2.33 -0.04 0.00 0.21 0.00 0.00 66.02 63.74 2cr3 s SER 74 CO 0.02 -0.72 -0.18 -0.94 0.41 0.00 0.00 173.24 171.83 2cr3 s SER 75 N 1.93 2.35 0.00 2.44 1.04 -1.26 -0.21 113.70 119.98 2cr3 s SER 75 Ca 0.25 -0.73 0.15 0.00 0.48 0.00 0.00 55.95 56.10 2cr3 s SER 75 Cb -0.14 -0.12 0.90 0.00 0.10 0.00 0.00 66.02 66.76 2cr3 s SER 75 CO 0.18 -0.01 1.36 -0.81 0.98 0.00 0.00 173.24 174.93 2cr3 n PRO 76 N 0.87 0.43 -0.00 4.02 -0.04 -1.26 -1.92 135.00 137.10 2cr3 n PRO 76 Ca -0.18 0.03 0.04 0.00 -0.04 0.00 0.00 63.50 63.35 2cr3 n PRO 76 Cb 0.55 -1.50 -0.04 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 -1.06 0.74 0.00 3.54 2.88 -1.26 -5.07 113.62 113.40 2cr3 n SER 77 Ca 0.11 -0.58 0.00 0.00 -1.33 0.00 0.00 58.87 57.06 2cr3 n SER 77 Cb 0.07 1.05 0.00 0.00 -0.75 0.00 0.00 64.21 64.57 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 1.29 4.07 3.64 0.46 0.00 -0.81 -5.08 105.19 108.77 2cr3 n GLY 78 Ca 0.01 -0.61 -0.43 0.00 0.00 0.00 0.00 46.02 44.99 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 6.41 0.73 1.61 1.04 -1.26 -4.24 113.70 117.99 2cr3 s SER 79 Ca 0.00 1.92 -0.06 0.00 0.48 0.00 0.00 55.95 58.29 2cr3 s SER 79 Cb 0.00 -2.53 0.09 0.00 0.10 0.00 0.00 66.02 63.68 2cr3 s SER 79 CO 0.00 -1.18 1.04 -0.62 0.98 0.00 0.00 173.24 173.46 2cr3 s ASP 80 N 4.25 4.54 -0.17 7.02 -1.08 -0.94 -4.89 116.67 125.40 2cr3 s ASP 80 Ca 0.75 0.27 -0.11 0.00 -0.52 0.00 0.00 52.55 52.94 2cr3 s ASP 80 Cb -0.30 -0.81 0.05 0.00 -1.46 0.00 0.00 42.92 40.41 2cr3 s ASP 80 CO 0.30 -1.77 0.42 -0.89 0.52 0.00 0.00 175.17 173.75 2cr3 s THR 81 N -3.29 -0.02 -0.15 1.71 2.01 -1.26 -2.59 115.64 112.06 2cr3 s THR 81 Ca 0.63 0.06 -0.00 0.00 0.31 0.00 0.00 61.69 62.68 2cr3 s THR 81 Cb -0.09 -0.60 0.04 0.00 0.01 0.00 0.00 72.50 71.85 2cr3 s THR 81 CO 0.45 0.02 -0.06 -0.89 -0.69 0.00 0.00 174.62 173.45 2cr3 s THR 82 N 0.94 1.12 0.40 -0.82 2.01 -0.33 -4.80 115.64 114.17 2cr3 s THR 82 Ca -0.06 -0.54 -0.05 0.00 0.31 0.00 0.00 61.69 61.35 2cr3 s THR 82 Cb -0.06 -1.24 -0.04 0.00 0.01 0.00 0.00 72.50 71.16 2cr3 s THR 82 CO -0.08 0.21 0.69 -0.31 -0.69 0.00 0.00 174.62 174.44 2cr3 s TYR 83 N 1.64 3.52 -0.26 4.92 1.51 -1.17 -0.86 117.35 126.66 2cr3 s TYR 83 Ca 0.02 0.72 -0.02 0.00 -1.01 0.00 0.00 57.07 56.79 2cr3 s TYR 83 Cb -0.14 -2.20 0.13 0.00 -0.11 0.00 0.00 41.96 39.64 2cr3 s TYR 83 CO -0.08 -0.08 0.35 -0.06 -1.11 0.00 0.00 175.55 174.57 2cr3 s PHE 84 N -2.46 -0.72 -0.62 2.71 0.40 0.24 -1.95 117.98 115.57 2cr3 s PHE 84 Ca 0.46 0.46 -0.28 0.00 -0.60 0.00 0.00 56.93 56.97 2cr3 s PHE 84 Cb -0.10 -0.16 0.03 0.00 0.51 0.00 0.00 43.02 43.30 2cr3 s PHE 84 CO 0.38 -0.79 1.23 0.45 0.70 0.00 0.00 175.22 177.19 2cr3 s SER 85 N 2.48 6.35 -0.01 1.36 0.15 0.21 -1.65 113.70 122.59 2cr3 s SER 85 Ca 0.11 -0.01 -0.02 0.00 0.70 0.00 0.00 55.95 56.73 2cr3 s SER 85 Cb -0.15 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.57 2cr3 s SER 85 CO -0.21 -1.59 0.13 -0.69 1.20 0.00 0.00 173.24 172.08 2cr3 s VAL 86 N 5.24 5.08 -0.25 4.45 1.01 -0.45 0.14 120.40 135.62 2cr3 s VAL 86 Ca 0.42 -0.27 -0.03 0.00 0.00 0.00 0.00 61.98 62.10 2cr3 s VAL 86 Cb -0.08 -3.34 0.11 0.00 0.00 0.00 0.00 36.38 33.07 2cr3 s VAL 86 CO 0.23 0.35 0.22 0.21 0.00 0.00 0.00 175.10 176.11 2cr3 s ASN 87 N -1.80 1.89 -0.31 3.32 2.47 -1.23 -2.91 114.94 116.36 2cr3 s ASN 87 Ca 0.24 -0.60 -0.12 0.00 0.42 0.00 0.00 52.86 52.80 2cr3 s ASN 87 Cb -0.12 0.27 -0.03 0.00 -1.45 0.00 0.00 41.25 39.92 2cr3 s ASN 87 CO 0.16 -0.37 0.23 -0.69 -3.72 0.00 0.00 177.10 172.71 2cr3 s VAL 88 N 2.29 5.28 -0.23 -5.21 1.01 -1.26 -0.25 120.40 122.03 2cr3 s VAL 88 Ca 0.08 0.01 -0.26 0.00 0.00 0.00 0.00 61.98 61.81 2cr3 s VAL 88 Cb -0.15 -3.64 0.07 0.00 0.00 0.00 0.00 36.38 32.66 2cr3 s VAL 88 CO -0.23 0.11 0.71 -0.55 0.00 0.00 0.00 175.10 175.14 2cr3 s SER 89 N 1.74 -0.73 0.33 3.32 0.15 0.12 -3.46 113.70 115.16 2cr3 s SER 89 Ca 0.07 1.33 0.24 0.00 0.70 0.00 0.00 55.95 58.29 2cr3 s SER 89 Cb -0.17 1.32 1.20 0.00 -1.71 0.00 0.00 66.02 66.66 2cr3 s SER 89 CO 0.11 -0.31 1.72 -0.78 1.20 0.00 0.00 173.24 175.18 2cr3 h ASP 90 N 4.68 0.00 -2.84 5.45 1.82 -1.91 -3.32 116.42 120.30 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 1.16 0.00 -0.05 0.00 0.68 0.00 0.00 39.33 41.11 2cr3 h ASP 90 CO 0.11 0.00 1.13 0.00 -1.61 0.00 0.00 179.24 178.86 2cr3 s ALA 91 N -3.53 2.81 0.08 -0.78 0.00 -1.26 -4.98 121.76 114.09 2cr3 s ALA 91 Ca -0.01 -0.48 0.04 0.00 0.00 0.00 0.00 51.96 51.51 2cr3 s ALA 91 Cb 0.07 -4.08 -0.03 0.00 0.00 0.00 0.00 23.12 19.09 2cr3 s ALA 91 CO 0.26 -2.87 -0.12 -0.51 0.00 0.00 0.00 175.76 172.52 2cr3 s LEU 92 N 6.24 2.31 0.00 0.00 1.43 -1.26 -5.00 118.68 122.39 2cr3 s LEU 92 Ca 0.58 -0.66 0.14 0.00 -1.03 0.00 0.00 54.13 53.16 2cr3 s LEU 92 Cb -0.12 -0.42 0.65 0.00 0.03 0.00 0.00 46.19 46.33 2cr3 s LEU 92 CO 0.27 -0.14 1.44 -0.81 0.23 0.00 0.00 176.35 177.34 2cr3 n PRO 93 N 1.09 0.07 -0.28 1.29 -0.04 -1.26 -3.81 135.00 132.05 2cr3 n PRO 93 Ca -0.20 0.22 0.12 0.00 -0.04 0.00 0.00 63.50 63.60 2cr3 n PRO 93 Cb 0.55 -1.50 0.23 0.00 -0.04 0.00 0.00 33.50 32.74 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 -1.43 -0.11 -3.65 3.54 7.64 -1.26 -4.63 113.62 113.72 2cr3 n SER 94 Ca 0.05 1.39 -0.03 0.00 1.01 0.00 0.00 58.87 61.28 2cr3 n SER 94 Cb 0.15 -0.50 -0.06 0.00 -1.01 0.00 0.00 64.21 62.79 2cr3 n SER 94 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2cr3 s GLY 95 N -4.22 0.27 0.89 0.23 0.00 -1.25 -5.17 107.32 98.06 2cr3 s GLY 95 Ca -0.11 3.32 -0.11 0.00 0.00 0.00 0.00 44.72 47.82 2cr3 s GLY 95 CO 0.64 1.75 1.09 2.56 0.00 0.00 0.00 173.10 179.14 2cr3 s PRO 96 N -0.20 1.35 -0.13 2.90 0.04 -1.26 -4.94 135.00 132.76 2cr3 s PRO 96 Ca 0.07 0.85 -0.33 0.00 0.04 0.00 0.00 61.00 61.63 2cr3 s PRO 96 Cb -0.04 -1.82 0.13 0.00 0.04 0.00 0.00 34.50 32.81 2cr3 s PRO 96 CO -0.13 -2.19 1.11 -1.12 0.04 0.00 0.00 177.00 174.70 2cr3 s SER 97 N -3.42 -0.21 0.28 6.66 0.01 -1.26 -5.18 113.70 110.58 2cr3 s SER 97 Ca 0.63 -0.00 0.10 0.00 1.31 0.00 0.00 55.95 57.99 2cr3 s SER 97 Cb -0.18 0.22 -0.05 0.00 0.21 0.00 0.00 66.02 66.23 2cr3 s SER 97 CO 0.57 -0.36 -0.02 -0.55 0.41 0.00 0.00 173.24 173.29 2cr3 s SER 98 N -2.28 4.38 0.00 2.44 0.15 -1.26 -5.26 113.70 111.87 2cr3 s SER 98 Ca 0.08 -0.75 0.00 0.00 0.70 0.00 0.00 55.95 55.98 2cr3 s SER 98 Cb -0.01 -0.73 0.00 0.00 -1.71 0.00 0.00 66.02 63.57 2cr3 s SER 98 CO -0.06 -0.04 0.00 0.61 1.20 0.00 0.00 173.24 174.95