#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 4.25 -0.08 1.61 0.01 -1.26 -4.97 113.70 113.27 2cr3 s SER 2 Ca 0.00 -2.80 -0.10 0.00 1.31 0.00 0.00 55.95 54.36 2cr3 s SER 2 Cb 0.00 -1.51 -0.07 0.00 0.21 0.00 0.00 66.02 64.64 2cr3 s SER 2 CO 0.00 -0.26 0.39 0.28 0.41 0.00 0.00 173.24 174.06 2cr3 h SER 3 N 6.73 -0.17 -0.71 2.44 0.02 -2.06 -3.42 113.55 116.39 2cr3 h SER 3 Ca -0.06 -0.14 -0.30 0.00 -0.84 0.00 0.00 61.79 60.44 2cr3 h SER 3 Cb 0.92 0.04 -0.40 0.00 0.14 0.00 0.00 62.40 63.10 2cr3 h SER 3 CO 0.63 0.37 -1.15 0.61 -1.14 0.00 0.00 176.83 176.15 2cr3 n GLY 4 N 1.17 1.77 3.58 -3.77 0.00 -1.26 -5.05 105.19 101.63 2cr3 n GLY 4 Ca -0.04 -1.21 -0.01 0.00 0.00 0.00 0.00 46.02 44.77 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 -3.49 -0.97 -0.21 1.61 1.04 -1.26 -5.14 113.70 105.27 2cr3 s SER 5 Ca 0.28 1.35 0.00 0.00 0.48 0.00 0.00 55.95 58.05 2cr3 s SER 5 Cb 0.39 2.08 0.02 0.00 0.10 0.00 0.00 66.02 68.61 2cr3 s SER 5 CO -0.00 -0.19 -0.14 -0.55 0.98 0.00 0.00 173.24 173.34 2cr3 s SER 6 N 2.71 3.70 0.00 7.02 0.15 -1.26 -4.74 113.70 121.28 2cr3 s SER 6 Ca -0.05 -0.75 0.00 0.00 0.70 0.00 0.00 55.95 55.85 2cr3 s SER 6 Cb -0.10 -1.56 0.00 0.00 -1.71 0.00 0.00 66.02 62.65 2cr3 s SER 6 CO -0.19 -0.05 0.00 0.61 1.20 0.00 0.00 173.24 174.81 2cr3 n GLY 7 N 4.63 4.33 3.43 9.45 0.00 -1.26 -5.17 105.19 120.59 2cr3 n GLY 7 Ca -0.19 -0.68 -0.21 0.00 0.00 0.00 0.00 46.02 44.94 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 -0.22 1.64 -0.25 1.61 -7.23 -1.26 -5.13 120.40 109.55 2cr3 s VAL 8 Ca 0.00 -2.12 -0.12 0.00 -1.81 0.00 0.00 61.98 57.93 2cr3 s VAL 8 Cb 0.00 -2.45 -0.05 0.00 0.56 0.00 0.00 36.38 34.44 2cr3 s VAL 8 CO 0.00 -0.30 0.23 -1.83 -0.31 0.00 0.00 175.10 172.89 2cr3 s GLU 9 N -3.73 4.03 -0.60 4.82 -1.05 -1.26 -5.04 118.70 115.86 2cr3 s GLU 9 Ca 0.30 -0.19 -0.03 0.00 -0.15 0.00 0.00 54.97 54.90 2cr3 s GLU 9 Cb 0.04 -3.60 0.16 0.00 -0.44 0.00 0.00 34.13 30.28 2cr3 s GLU 9 CO 0.12 -0.09 0.41 0.08 0.95 0.00 0.00 175.26 176.74 2cr3 s VAL 10 N 1.48 3.63 0.06 1.83 1.01 -1.26 -3.16 120.40 123.99 2cr3 s VAL 10 Ca 0.10 -2.89 -0.30 0.00 0.00 0.00 0.00 61.98 58.88 2cr3 s VAL 10 Cb -0.15 -3.39 -0.09 0.00 0.00 0.00 0.00 36.38 32.75 2cr3 s VAL 10 CO 0.08 -0.86 1.95 1.21 0.00 0.00 0.00 175.10 177.48 2cr3 n GLU 11 N 3.57 2.86 -3.06 2.72 2.13 -0.77 -4.54 120.64 123.55 2cr3 n GLU 11 Ca 0.07 1.05 -0.31 0.00 0.66 0.00 0.00 57.16 58.62 2cr3 n GLU 11 Cb 0.38 -2.99 -0.04 0.00 0.27 0.00 0.00 31.44 29.06 2cr3 n GLU 11 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 2cr3 s SER 12 N 4.05 6.60 0.06 4.31 0.15 -1.26 0.15 113.70 127.76 2cr3 s SER 12 Ca 0.87 1.10 -0.10 0.00 0.70 0.00 0.00 55.95 58.52 2cr3 s SER 12 Cb -0.45 -2.30 0.01 0.00 -1.71 0.00 0.00 66.02 61.57 2cr3 s SER 12 CO 0.41 -0.28 0.22 -0.36 1.20 0.00 0.00 173.24 174.43 2cr3 s PHE 13 N -2.16 0.04 -0.09 3.44 0.40 0.49 -4.84 117.98 115.26 2cr3 s PHE 13 Ca 0.51 -0.29 -0.04 0.00 -0.60 0.00 0.00 56.93 56.50 2cr3 s PHE 13 Cb -0.10 -0.00 0.04 0.00 0.51 0.00 0.00 43.02 43.47 2cr3 s PHE 13 CO 0.26 -0.48 0.20 -1.17 0.70 0.00 0.00 175.22 174.72 2cr3 s LEU 14 N -2.29 0.42 0.00 -0.37 1.98 -1.26 -2.66 118.68 114.50 2cr3 s LEU 14 Ca -0.02 0.41 -0.01 0.00 -2.89 0.00 0.00 54.13 51.62 2cr3 s LEU 14 Cb 0.01 0.52 0.00 0.00 0.66 0.00 0.00 46.19 47.38 2cr3 s LEU 14 CO -0.06 -0.17 0.25 1.33 -1.89 0.00 0.00 176.35 175.81 2cr3 n VAL 15 N 4.45 0.00 -4.35 1.68 0.24 0.64 -4.95 118.33 116.04 2cr3 n VAL 15 Ca -0.22 -0.94 -0.18 0.00 -2.04 0.00 0.00 64.34 60.96 2cr3 n VAL 15 Cb 0.52 0.57 -0.10 0.00 -1.47 0.00 0.00 33.84 33.36 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 -3.86 1.63 -0.75 6.34 -3.43 -1.25 0.13 115.29 114.10 2cr3 s HIS 16 Ca 0.15 -1.15 -0.26 0.00 -0.80 0.00 0.00 55.06 53.01 2cr3 s HIS 16 Cb -0.00 -0.98 -0.03 0.00 -1.43 0.00 0.00 32.58 30.14 2cr3 s HIS 16 CO 0.11 -0.28 1.90 -1.25 -2.00 0.00 0.00 174.74 173.23 2cr3 s PRO 17 N -4.00 2.59 0.00 -0.38 0.04 -1.26 -2.30 135.00 129.70 2cr3 s PRO 17 Ca 0.37 0.17 0.00 0.00 0.04 0.00 0.00 61.00 61.58 2cr3 s PRO 17 Cb 0.08 -4.72 0.00 0.00 0.04 0.00 0.00 34.50 29.90 2cr3 s PRO 17 CO 0.14 -3.05 0.00 0.41 0.04 0.00 0.00 177.00 174.54 2cr3 n GLY 18 N 6.27 0.87 1.42 0.56 0.00 -0.09 -4.92 105.19 109.29 2cr3 n GLY 18 Ca 0.30 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.22 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 0.14 -4.22 1.61 9.92 -0.97 -3.87 116.55 119.15 2cr3 n ASP 19 Ca 0.00 -1.23 -0.36 0.00 -0.53 0.00 0.00 54.79 52.67 2cr3 n ASP 19 Cb 0.00 -0.34 -0.13 0.00 -0.64 0.00 0.00 41.12 40.01 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 4.15 -0.59 0.64 2.96 -1.26 -0.83 118.68 123.74 2cr3 s LEU 20 Ca 0.27 -1.23 -0.26 0.00 -0.22 0.00 0.00 54.13 52.69 2cr3 s LEU 20 Cb -0.01 -1.80 0.04 0.00 0.50 0.00 0.00 46.19 44.92 2cr3 s LEU 20 CO 0.19 -0.30 1.10 -0.22 -1.32 0.00 0.00 176.35 175.79 2cr3 s LEU 21 N 1.33 3.71 -0.14 -0.68 2.96 -0.38 -4.88 118.68 120.59 2cr3 s LEU 21 Ca -0.03 -0.19 -0.02 0.00 -0.22 0.00 0.00 54.13 53.67 2cr3 s LEU 21 Cb -0.20 -2.92 -0.02 0.00 0.50 0.00 0.00 46.19 43.55 2cr3 s LEU 21 CO 0.01 -1.43 -0.07 -1.10 -1.32 0.00 0.00 176.35 172.43 2cr3 s GLN 22 N 4.63 3.47 0.33 1.98 -0.21 -1.26 -0.67 119.66 127.94 2cr3 s GLN 22 Ca 0.36 -0.58 0.05 0.00 0.02 0.00 0.00 55.36 55.21 2cr3 s GLN 22 Cb -0.10 -2.78 -0.07 0.00 1.00 0.00 0.00 33.01 31.07 2cr3 s GLN 22 CO 0.21 0.28 0.02 -0.51 -2.12 0.00 0.00 175.29 173.17 2cr3 s LEU 23 N 0.23 2.39 -0.06 2.90 1.43 0.76 -4.96 118.68 121.36 2cr3 s LEU 23 Ca -0.05 -1.34 -0.11 0.00 -1.03 0.00 0.00 54.13 51.61 2cr3 s LEU 23 Cb -0.14 -0.55 0.02 0.00 0.03 0.00 0.00 46.19 45.55 2cr3 s LEU 23 CO 0.04 -0.52 0.26 -0.60 0.23 0.00 0.00 176.35 175.76 2cr3 s ARG 24 N -3.82 0.44 -0.24 1.70 3.52 -1.26 -2.59 118.95 116.70 2cr3 s ARG 24 Ca 0.35 0.11 -0.01 0.00 -0.13 0.00 0.00 55.73 56.05 2cr3 s ARG 24 Cb 0.08 0.20 0.03 0.00 -1.56 0.00 0.00 34.95 33.70 2cr3 s ARG 24 CO 0.15 -0.09 -0.09 0.00 -0.81 0.00 0.00 175.30 174.46 2cr3 n ARG 26 N 4.64 2.03 -3.00 0.00 1.74 -1.26 -4.90 116.66 115.92 2cr3 n ARG 26 Ca -0.17 0.58 -0.19 0.00 -0.77 0.00 0.00 57.85 57.30 2cr3 n ARG 26 Cb 0.47 -3.20 0.05 0.00 -1.02 0.00 0.00 32.46 28.77 2cr3 n ARG 26 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2cr3 s LEU 27 N 7.92 3.27 0.37 0.55 1.43 -1.26 -4.98 118.68 125.98 2cr3 s LEU 27 Ca 1.00 -0.68 0.04 0.00 -1.03 0.00 0.00 54.13 53.46 2cr3 s LEU 27 Cb -0.36 -1.98 -0.03 0.00 0.03 0.00 0.00 46.19 43.84 2cr3 s LEU 27 CO 0.36 -1.19 0.14 -0.13 0.23 0.00 0.00 176.35 175.76 2cr3 s ARG 28 N -4.60 1.81 0.06 1.70 0.52 -1.26 -5.02 118.95 112.16 2cr3 s ARG 28 Ca 0.60 -2.08 0.25 0.00 -0.52 0.00 0.00 55.73 53.98 2cr3 s ARG 28 Cb -0.07 -0.46 1.00 0.00 0.52 0.00 0.00 34.95 35.94 2cr3 s ARG 28 CO 0.37 -0.45 1.78 -3.47 0.02 0.00 0.00 175.30 173.56 2cr3 n ASP 29 N -1.17 0.22 -0.09 0.23 2.03 -1.26 -3.31 116.55 113.21 2cr3 n ASP 29 Ca -0.03 0.53 -0.09 0.00 0.52 0.00 0.00 54.79 55.72 2cr3 n ASP 29 Cb 0.65 -0.59 -0.13 0.00 -0.72 0.00 0.00 41.12 40.33 2cr3 n ASP 29 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 2cr3 n ASP 30 N -1.72 1.00 -3.00 1.67 8.00 -1.26 -5.02 116.55 116.23 2cr3 n ASP 30 Ca 0.06 -0.01 -0.32 0.00 0.71 0.00 0.00 54.79 55.22 2cr3 n ASP 30 Cb 0.31 0.77 -0.02 0.00 -0.02 0.00 0.00 41.12 42.17 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 -2.68 1.17 -0.01 2.53 0.31 -1.21 -4.54 118.33 113.89 2cr3 n VAL 31 Ca -0.29 -0.34 -0.01 0.00 -0.01 0.00 0.00 64.34 63.69 2cr3 n VAL 31 Cb 1.03 0.00 -0.01 0.00 -0.91 0.00 0.00 33.84 33.96 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 0.74 2.12 -4.07 5.55 1.13 0.59 -4.94 117.38 118.49 2cr3 n GLN 32 Ca 0.11 0.00 -0.14 0.00 -1.94 0.00 0.00 57.00 55.04 2cr3 n GLN 32 Cb 0.19 -1.03 -0.04 0.00 0.11 0.00 0.00 30.24 29.47 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 -3.60 0.82 -0.01 1.08 0.15 -1.16 -4.97 113.70 106.01 2cr3 s SER 33 Ca -0.01 -1.44 -0.01 0.00 0.70 0.00 0.00 55.95 55.18 2cr3 s SER 33 Cb 0.00 0.67 0.00 0.00 -1.71 0.00 0.00 66.02 64.98 2cr3 s SER 33 CO 0.04 -1.31 0.03 -0.63 1.20 0.00 0.00 173.24 172.57 2cr3 s ILE 34 N -3.07 0.01 -0.27 6.45 1.01 -1.26 -1.96 121.20 122.11 2cr3 s ILE 34 Ca 0.29 -0.10 0.02 0.00 0.00 0.00 0.00 60.65 60.87 2cr3 s ILE 34 Cb -0.01 -0.08 0.07 0.00 0.01 0.00 0.00 42.46 42.46 2cr3 s ILE 34 CO 0.19 -0.05 -0.03 0.21 0.00 0.00 0.00 174.94 175.26 2cr3 s ASN 35 N -0.14 4.16 0.08 3.58 2.47 0.35 -4.92 114.94 120.52 2cr3 s ASN 35 Ca -0.02 -1.46 -0.27 0.00 0.42 0.00 0.00 52.86 51.53 2cr3 s ASN 35 Cb -0.01 -1.30 -0.06 0.00 -1.45 0.00 0.00 41.25 38.43 2cr3 s ASN 35 CO -0.00 -0.28 0.83 0.26 -3.72 0.00 0.00 177.10 174.20 2cr3 s TRP 36 N 1.27 3.79 0.11 0.43 0.52 -1.26 -0.08 118.94 123.71 2cr3 s TRP 36 Ca -0.01 1.60 0.01 0.00 0.02 0.00 0.00 56.10 57.72 2cr3 s TRP 36 Cb -0.19 -2.89 -0.04 0.00 -1.15 0.00 0.00 33.47 29.20 2cr3 s TRP 36 CO -0.08 0.29 -0.05 -0.51 0.02 0.00 0.00 176.95 176.62 2cr3 s LEU 37 N -0.20 2.40 -0.21 2.99 1.43 0.44 -1.08 118.68 124.45 2cr3 s LEU 37 Ca 0.41 -1.05 -0.04 0.00 -1.03 0.00 0.00 54.13 52.42 2cr3 s LEU 37 Cb -0.22 -0.04 0.11 0.00 0.03 0.00 0.00 46.19 46.07 2cr3 s LEU 37 CO 0.26 -0.50 0.33 -0.60 0.23 0.00 0.00 176.35 176.06 2cr3 s ARG 38 N -3.86 0.27 -1.66 1.70 3.52 0.15 -0.86 118.95 118.21 2cr3 s ARG 38 Ca 0.14 0.58 0.00 0.00 -0.13 0.00 0.00 55.73 56.32 2cr3 s ARG 38 Cb 0.06 -0.44 0.00 0.00 -1.56 0.00 0.00 34.95 33.01 2cr3 s ARG 38 CO -0.03 -0.52 0.00 -3.47 -0.81 0.00 0.00 175.30 170.47 2cr3 n ASP 39 N 5.36 -5.13 -0.47 -2.12 -0.08 -0.53 -2.64 116.55 110.95 2cr3 n ASP 39 Ca -0.05 0.18 0.00 0.00 -1.51 0.00 0.00 54.79 53.41 2cr3 n ASP 39 Cb 0.50 -4.19 0.00 0.00 2.34 0.00 0.00 41.12 39.76 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 -0.93 0.87 3.58 0.27 0.00 -1.26 -5.04 105.19 102.68 2cr3 n GLY 40 Ca -0.19 -0.50 -0.15 0.00 0.00 0.00 0.00 46.02 45.17 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 -2.74 0.00 0.08 1.61 0.11 -1.08 -5.13 120.40 113.25 2cr3 s VAL 41 Ca 0.00 -0.01 -0.36 0.00 -2.93 0.00 0.00 61.98 58.69 2cr3 s VAL 41 Cb 0.00 -0.98 -0.15 0.00 -1.53 0.00 0.00 36.38 33.71 2cr3 s VAL 41 CO 0.00 -0.00 1.47 1.67 -3.33 0.00 0.00 175.10 174.91 2cr3 n GLN 42 N 2.10 1.56 -2.78 1.54 -0.06 -1.26 0.34 117.38 118.82 2cr3 n GLN 42 Ca -0.16 0.56 -0.35 0.00 -2.00 0.00 0.00 57.00 55.06 2cr3 n GLN 42 Cb 0.56 -2.26 -0.06 0.00 -4.06 0.00 0.00 30.24 24.41 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 0.98 4.11 0.14 1.69 2.96 -0.24 -4.74 118.68 123.58 2cr3 s LEU 43 Ca 0.84 1.78 0.08 0.00 -0.22 0.00 0.00 54.13 56.60 2cr3 s LEU 43 Cb -0.85 -4.31 -0.04 0.00 0.50 0.00 0.00 46.19 41.49 2cr3 s LEU 43 CO 0.45 -0.26 -0.17 0.00 -1.32 0.00 0.00 176.35 175.04 2cr3 s ALA 44 N -1.91 1.83 0.16 5.97 0.00 -1.26 -4.93 121.76 121.61 2cr3 s ALA 44 Ca 0.57 -1.40 0.03 0.00 0.00 0.00 0.00 51.96 51.16 2cr3 s ALA 44 Cb -0.14 -0.16 -0.04 0.00 0.00 0.00 0.00 23.12 22.79 2cr3 s ALA 44 CO 0.18 0.21 0.27 -1.21 0.00 0.00 0.00 175.76 175.21 2cr3 s GLU 45 N -2.63 3.35 0.34 0.00 2.02 -1.26 -4.88 118.70 115.63 2cr3 s GLU 45 Ca 0.12 -0.65 -0.04 0.00 0.02 0.00 0.00 54.97 54.42 2cr3 s GLU 45 Cb -0.06 -2.91 0.02 0.00 0.10 0.00 0.00 34.13 31.28 2cr3 s GLU 45 CO 0.05 0.51 0.51 -1.13 0.02 0.00 0.00 175.26 175.23 2cr3 n SER 46 N -0.57 -1.45 -0.48 -0.19 3.41 -0.38 -4.92 113.62 109.04 2cr3 n SER 46 Ca -0.07 -2.71 0.39 0.00 -0.26 0.00 0.00 58.87 56.22 2cr3 n SER 46 Cb 0.54 2.62 0.68 0.00 -0.26 0.00 0.00 64.21 67.80 2cr3 n SER 46 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 2cr3 h ASN 47 N 1.84 0.19 0.00 4.04 -1.07 -2.00 -2.40 115.58 116.18 2cr3 h ASN 47 Ca -0.27 0.10 -0.19 0.00 0.07 0.00 0.00 56.30 56.01 2cr3 h ASN 47 Cb 1.12 0.08 -0.03 0.00 -2.07 0.00 0.00 38.32 37.42 2cr3 h ASN 47 CO 0.36 -0.12 -1.56 0.54 0.07 0.00 0.00 177.43 176.72 2cr3 n ARG 48 N -4.50 0.55 -2.06 4.14 1.74 -1.26 -4.86 116.66 110.41 2cr3 n ARG 48 Ca 0.37 0.29 -0.41 0.00 -0.77 0.00 0.00 57.85 57.33 2cr3 n ARG 48 Cb 1.50 -1.50 -0.02 0.00 -1.02 0.00 0.00 32.46 31.42 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 -2.66 2.63 -0.21 0.55 2.01 -0.90 -2.01 115.64 115.05 2cr3 s THR 49 Ca -0.31 0.61 -0.04 0.00 0.31 0.00 0.00 61.69 62.26 2cr3 s THR 49 Cb 0.08 -3.39 0.09 0.00 0.01 0.00 0.00 72.50 69.29 2cr3 s THR 49 CO 0.44 0.14 0.19 -0.60 -0.69 0.00 0.00 174.62 174.10 2cr3 s ARG 50 N -1.57 0.17 -0.49 4.92 6.06 0.46 -1.24 118.95 127.26 2cr3 s ARG 50 Ca 0.51 0.08 -0.17 0.00 -2.50 0.00 0.00 55.73 53.65 2cr3 s ARG 50 Cb -0.41 -1.30 0.07 0.00 0.06 0.00 0.00 34.95 33.36 2cr3 s ARG 50 CO 0.52 -0.71 0.48 0.42 -2.50 0.00 0.00 175.30 173.52 2cr3 s ILE 51 N 2.28 5.11 -0.36 4.11 1.01 -1.26 -0.12 121.20 131.96 2cr3 s ILE 51 Ca 0.06 -0.87 0.04 0.00 0.00 0.00 0.00 60.65 59.88 2cr3 s ILE 51 Cb -0.16 -4.19 0.41 0.00 0.01 0.00 0.00 42.46 38.53 2cr3 s ILE 51 CO -0.14 -0.67 1.42 0.35 0.00 0.00 0.00 174.94 175.90 2cr3 n THR 52 N 5.35 2.03 0.00 2.92 -2.24 0.43 -4.92 114.28 117.85 2cr3 n THR 52 Ca -0.10 -0.99 0.00 0.00 -2.27 0.00 0.00 64.05 60.68 2cr3 n THR 52 Cb 0.44 -0.59 0.00 0.00 -2.10 0.00 0.00 70.33 68.08 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 -0.17 1.99 0.08 3.38 0.00 -1.26 -4.33 105.19 104.89 2cr3 n GLY 53 Ca 0.28 -0.58 0.01 0.00 0.00 0.00 0.00 46.02 45.72 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 2.45 -3.65 1.61 0.28 -1.26 -4.79 120.64 115.29 2cr3 n GLU 54 Ca 0.00 -1.44 -0.20 0.00 -0.16 0.00 0.00 57.16 55.36 2cr3 n GLU 54 Cb 0.00 -1.04 -0.17 0.00 1.43 0.00 0.00 31.44 31.67 2cr3 n GLU 54 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 2cr3 s GLU 55 N -0.88 -0.00 -0.09 3.44 2.02 -1.26 0.56 118.70 122.48 2cr3 s GLU 55 Ca 0.03 0.33 -0.04 0.00 0.02 0.00 0.00 54.97 55.31 2cr3 s GLU 55 Cb 0.02 -0.74 -0.04 0.00 0.10 0.00 0.00 34.13 33.47 2cr3 s GLU 55 CO 0.02 -0.41 0.08 0.08 0.02 0.00 0.00 175.26 175.05 2cr3 s VAL 56 N 2.21 4.97 -0.07 2.63 1.01 -1.07 -0.42 120.40 129.65 2cr3 s VAL 56 Ca 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 61.98 61.96 2cr3 s VAL 56 Cb -0.13 -3.15 0.04 0.00 0.00 0.00 0.00 36.38 33.14 2cr3 s VAL 56 CO -0.06 0.58 0.05 -0.70 0.00 0.00 0.00 175.10 174.98 2cr3 s GLU 57 N -1.05 0.13 -0.28 2.72 2.12 0.83 -0.17 118.70 123.00 2cr3 s GLU 57 Ca 0.15 0.21 0.01 0.00 0.36 0.00 0.00 54.97 55.71 2cr3 s GLU 57 Cb -0.12 -0.89 0.06 0.00 0.26 0.00 0.00 34.13 33.44 2cr3 s GLU 57 CO 0.05 -0.39 -0.05 0.08 -0.54 0.00 0.00 175.26 174.40 2cr3 s VAL 58 N 2.11 2.47 0.35 3.70 1.01 0.16 0.17 120.40 130.36 2cr3 s VAL 58 Ca 0.04 -1.63 -0.26 0.00 0.00 0.00 0.00 61.98 60.13 2cr3 s VAL 58 Cb -0.13 -2.48 -0.09 0.00 0.00 0.00 0.00 36.38 33.68 2cr3 s VAL 58 CO -0.05 -0.12 1.09 -1.10 0.00 0.00 0.00 175.10 174.93 2cr3 s GLN 59 N 1.13 4.34 -1.45 2.72 -0.21 -0.85 -1.25 119.66 124.09 2cr3 s GLN 59 Ca -0.06 1.68 -0.10 0.00 0.02 0.00 0.00 55.36 56.91 2cr3 s GLN 59 Cb -0.20 -2.83 0.05 0.00 1.00 0.00 0.00 33.01 31.04 2cr3 s GLN 59 CO -0.04 -0.03 0.95 -3.47 -2.12 0.00 0.00 175.29 170.59 2cr3 n ASP 60 N 0.47 -4.16 -4.03 5.90 -0.08 -0.10 -4.73 116.55 109.82 2cr3 n ASP 60 Ca 0.02 -0.75 -0.37 0.00 -1.51 0.00 0.00 54.79 52.19 2cr3 n ASP 60 Cb 0.47 -4.14 0.05 0.00 2.34 0.00 0.00 41.12 39.84 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 -2.92 -4.71 -3.97 1.67 3.41 -0.01 -3.91 113.62 103.18 2cr3 n SER 61 Ca -0.05 0.12 -0.08 0.00 -0.26 0.00 0.00 58.87 58.59 2cr3 n SER 61 Cb 0.57 -0.70 -0.08 0.00 -0.26 0.00 0.00 64.21 63.73 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 -0.92 120.40 103.78 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 -0.08 -1.54 0.30 0.00 0.56 0.00 0.00 36.38 35.62 2cr3 s VAL 62 CO 0.76 -0.68 1.07 -0.81 -0.31 0.00 0.00 175.10 175.13 2cr3 n PRO 63 N -0.04 0.49 -0.01 4.82 -0.04 -1.24 -1.98 135.00 137.00 2cr3 n PRO 63 Ca -0.13 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.42 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 2.81 0.07 0.55 0.00 -1.26 -4.37 120.51 117.46 2cr3 n ALA 64 Ca 0.08 -0.43 0.03 0.00 0.00 0.00 0.00 53.44 53.12 2cr3 n ALA 64 Cb 0.04 -0.62 -0.04 0.00 0.00 0.00 0.00 19.45 18.83 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 -1.51 0.00 3.32 -1.80 -3.47 116.42 112.96 2cr3 h ASP 65 Ca 0.00 0.00 -0.47 0.00 0.02 0.00 0.00 57.03 56.58 2cr3 h ASP 65 Cb 0.79 0.00 0.25 0.00 0.22 0.00 0.00 39.33 40.58 2cr3 h ASP 65 CO 0.00 0.43 -2.07 -1.20 -1.72 0.00 0.00 179.24 174.69 2cr3 n SER 66 N -2.91 -2.75 0.00 6.45 7.64 -1.21 -4.94 113.62 115.90 2cr3 n SER 66 Ca -0.05 -0.06 0.00 0.00 1.01 0.00 0.00 58.87 59.77 2cr3 n SER 66 Cb 0.76 -0.68 0.00 0.00 -1.01 0.00 0.00 64.21 63.28 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 2.92 0.28 3.15 0.23 0.00 -1.23 -5.01 105.19 105.53 2cr3 n GLY 67 Ca -0.01 -1.60 -0.38 0.00 0.00 0.00 0.00 46.02 44.02 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 5.47 0.22 0.99 2.96 -1.26 -1.90 118.68 125.16 2cr3 s LEU 68 Ca 0.00 -2.19 -0.30 0.00 -0.22 0.00 0.00 54.13 51.42 2cr3 s LEU 68 Cb 0.00 -1.91 -0.08 0.00 0.50 0.00 0.00 46.19 44.69 2cr3 s LEU 68 CO 0.00 -0.56 1.02 -0.31 -1.32 0.00 0.00 176.35 175.18 2cr3 s TYR 69 N 0.92 3.78 -0.10 5.38 1.51 -0.77 -1.45 117.35 126.62 2cr3 s TYR 69 Ca 0.10 1.78 -0.02 0.00 -1.01 0.00 0.00 57.07 57.92 2cr3 s TYR 69 Cb -0.23 -3.13 0.04 0.00 -0.11 0.00 0.00 41.96 38.53 2cr3 s TYR 69 CO -0.03 -0.06 0.02 0.00 -1.11 0.00 0.00 175.55 174.37 2cr3 s ALA 70 N -0.83 0.72 -0.23 3.71 0.00 -0.04 0.25 121.76 125.33 2cr3 s ALA 70 Ca 0.44 -0.24 -0.10 0.00 0.00 0.00 0.00 51.96 52.07 2cr3 s ALA 70 Cb -0.28 -0.85 -0.05 0.00 0.00 0.00 0.00 23.12 21.94 2cr3 s ALA 70 CO 0.35 -0.66 0.14 0.00 0.00 0.00 0.00 175.76 175.58 2cr3 s VAL 72 N 1.03 2.86 -0.21 0.00 1.01 0.88 -0.97 120.40 125.00 2cr3 s VAL 72 Ca 0.07 -0.95 -0.11 0.00 0.00 0.00 0.00 61.98 60.99 2cr3 s VAL 72 Cb -0.14 -2.41 -0.05 0.00 0.00 0.00 0.00 36.38 33.78 2cr3 s VAL 72 CO 0.04 0.26 0.18 0.42 0.00 0.00 0.00 175.10 175.99 2cr3 s THR 73 N 1.34 5.37 -0.36 3.92 -4.23 -1.18 0.13 115.64 120.63 2cr3 s THR 73 Ca 0.01 0.26 -0.23 0.00 -1.18 0.00 0.00 61.69 60.56 2cr3 s THR 73 Cb -0.16 -3.52 0.01 0.00 1.34 0.00 0.00 72.50 70.17 2cr3 s THR 73 CO -0.05 0.39 0.75 -0.44 -0.54 0.00 0.00 174.62 174.73 2cr3 s SER 74 N 0.64 6.53 0.09 3.99 0.01 -0.83 -2.44 113.70 121.69 2cr3 s SER 74 Ca 0.10 0.32 0.05 0.00 1.31 0.00 0.00 55.95 57.72 2cr3 s SER 74 Cb -0.12 -2.38 -0.03 0.00 0.21 0.00 0.00 66.02 63.69 2cr3 s SER 74 CO 0.01 -0.70 -0.13 -0.94 0.41 0.00 0.00 173.24 171.90 2cr3 s SER 75 N 1.82 1.73 0.00 2.44 1.04 -1.26 -0.30 113.70 119.17 2cr3 s SER 75 Ca 0.30 -0.73 0.16 0.00 0.48 0.00 0.00 55.95 56.15 2cr3 s SER 75 Cb -0.13 -0.04 0.92 0.00 0.10 0.00 0.00 66.02 66.87 2cr3 s SER 75 CO 0.16 -0.14 1.34 -0.81 0.98 0.00 0.00 173.24 174.77 2cr3 n PRO 76 N 0.85 0.48 -0.00 4.02 -0.04 -1.26 -1.89 135.00 137.16 2cr3 n PRO 76 Ca -0.18 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.32 2cr3 n PRO 76 Cb 0.56 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.47 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 -1.01 0.84 0.00 3.54 3.41 -1.26 -5.07 113.62 114.07 2cr3 n SER 77 Ca 0.12 -0.57 0.00 0.00 -0.26 0.00 0.00 58.87 58.15 2cr3 n SER 77 Cb 0.05 1.06 0.00 0.00 -0.26 0.00 0.00 64.21 65.07 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 1.33 4.12 3.68 5.00 0.00 -0.79 -5.09 105.19 113.43 2cr3 n GLY 78 Ca 0.01 -0.67 -0.42 0.00 0.00 0.00 0.00 46.02 44.94 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 6.89 0.64 1.61 1.04 -1.26 -4.28 113.70 118.34 2cr3 s SER 79 Ca 0.00 1.97 0.02 0.00 0.48 0.00 0.00 55.95 58.41 2cr3 s SER 79 Cb 0.00 -2.55 0.11 0.00 0.10 0.00 0.00 66.02 63.68 2cr3 s SER 79 CO 0.00 -0.73 0.81 -0.67 0.98 0.00 0.00 173.24 173.63 2cr3 n ASP 80 N 5.86 1.30 -3.67 7.02 2.03 -1.02 -4.50 116.55 123.57 2cr3 n ASP 80 Ca 0.13 -2.05 -0.11 0.00 0.52 0.00 0.00 54.79 53.29 2cr3 n ASP 80 Cb 0.44 -0.50 -0.09 0.00 -0.72 0.00 0.00 41.12 40.25 2cr3 n ASP 80 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 2cr3 s THR 81 N -2.46 -0.01 -0.14 5.18 2.01 -1.26 -3.10 115.64 115.87 2cr3 s THR 81 Ca 0.55 0.03 -0.00 0.00 0.31 0.00 0.00 61.69 62.58 2cr3 s THR 81 Cb -0.03 -0.79 0.03 0.00 0.01 0.00 0.00 72.50 71.71 2cr3 s THR 81 CO 0.36 0.01 -0.10 -0.89 -0.69 0.00 0.00 174.62 173.32 2cr3 s THR 82 N 1.05 1.25 0.31 -0.82 2.01 -0.15 -4.85 115.64 114.44 2cr3 s THR 82 Ca -0.06 -0.48 -0.05 0.00 0.31 0.00 0.00 61.69 61.42 2cr3 s THR 82 Cb -0.06 -1.25 -0.05 0.00 0.01 0.00 0.00 72.50 71.15 2cr3 s THR 82 CO -0.10 0.36 0.58 -0.31 -0.69 0.00 0.00 174.62 174.46 2cr3 s TYR 83 N 1.61 3.48 -0.25 4.92 1.51 -1.19 -0.86 117.35 126.58 2cr3 s TYR 83 Ca 0.04 0.64 -0.02 0.00 -1.01 0.00 0.00 57.07 56.72 2cr3 s TYR 83 Cb -0.13 -2.11 0.12 0.00 -0.11 0.00 0.00 41.96 39.73 2cr3 s TYR 83 CO -0.09 0.13 0.29 -0.06 -1.11 0.00 0.00 175.55 174.71 2cr3 s PHE 84 N -2.16 -0.51 -0.59 2.71 0.40 0.14 -1.84 117.98 116.14 2cr3 s PHE 84 Ca 0.44 0.24 -0.28 0.00 -0.60 0.00 0.00 56.93 56.73 2cr3 s PHE 84 Cb -0.11 -0.30 0.03 0.00 0.51 0.00 0.00 43.02 43.16 2cr3 s PHE 84 CO 0.31 -0.76 1.18 0.45 0.70 0.00 0.00 175.22 177.11 2cr3 s SER 85 N 2.40 6.43 0.12 1.36 0.15 0.40 -1.85 113.70 122.71 2cr3 s SER 85 Ca 0.09 0.06 0.03 0.00 0.70 0.00 0.00 55.95 56.83 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 -1.49 0.17 -0.69 1.20 0.00 0.00 173.24 172.23 2cr3 s VAL 86 N 4.94 4.88 -0.26 4.45 1.01 -0.80 0.18 120.40 134.81 2cr3 s VAL 86 Ca 0.42 -0.77 -0.02 0.00 0.00 0.00 0.00 61.98 61.61 2cr3 s VAL 86 Cb -0.08 -3.44 0.13 0.00 0.00 0.00 0.00 36.38 33.00 2cr3 s VAL 86 CO 0.25 0.00 0.35 0.21 0.00 0.00 0.00 175.10 175.91 2cr3 s ASN 87 N -2.84 0.65 -0.28 3.32 2.47 -1.09 -3.48 114.94 113.69 2cr3 s ASN 87 Ca 0.32 -0.12 -0.11 0.00 0.42 0.00 0.00 52.86 53.38 2cr3 s ASN 87 Cb -0.11 0.92 -0.05 0.00 -1.45 0.00 0.00 41.25 40.56 2cr3 s ASN 87 CO 0.25 -0.33 0.18 -0.69 -3.72 0.00 0.00 177.10 172.79 2cr3 s VAL 88 N 2.49 5.18 -0.20 -5.21 1.01 -1.26 -0.26 120.40 122.16 2cr3 s VAL 88 Ca 0.11 0.11 -0.27 0.00 0.00 0.00 0.00 61.98 61.93 2cr3 s VAL 88 Cb -0.15 -3.47 0.09 0.00 0.00 0.00 0.00 36.38 32.85 2cr3 s VAL 88 CO -0.21 0.25 0.79 -0.55 0.00 0.00 0.00 175.10 175.38 2cr3 s SER 89 N 1.74 -0.63 0.26 3.32 0.15 0.12 -3.66 113.70 115.00 2cr3 s SER 89 Ca 0.07 1.02 0.19 0.00 0.70 0.00 0.00 55.95 57.94 2cr3 s SER 89 Cb -0.16 0.97 0.98 0.00 -1.71 0.00 0.00 66.02 66.10 2cr3 s SER 89 CO 0.10 -0.35 1.59 -0.90 1.20 0.00 0.00 173.24 174.89 2cr3 n ASP 90 N 1.88 0.51 -4.66 5.45 5.75 -1.26 -3.76 116.55 120.46 2cr3 n ASP 90 Ca -0.15 0.70 -0.42 0.00 -0.01 0.00 0.00 54.79 54.91 2cr3 n ASP 90 Cb 0.56 -0.78 -0.03 0.00 -1.03 0.00 0.00 41.12 39.84 2cr3 n ASP 90 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2cr3 s ALA 91 N -3.42 3.62 0.04 2.12 0.00 -1.26 -5.00 121.76 117.87 2cr3 s ALA 91 Ca -0.00 0.02 0.01 0.00 0.00 0.00 0.00 51.96 51.99 2cr3 s ALA 91 Cb 0.06 -3.36 -0.02 0.00 0.00 0.00 0.00 23.12 19.80 2cr3 s ALA 91 CO 0.22 -0.89 -0.05 -0.51 0.00 0.00 0.00 175.76 174.53 2cr3 s LEU 92 N 2.77 2.29 0.00 0.00 1.43 -1.26 -4.96 118.68 118.94 2cr3 s LEU 92 Ca 0.39 -0.60 0.11 0.00 -1.03 0.00 0.00 54.13 53.01 2cr3 s LEU 92 Cb -0.16 -0.01 0.68 0.00 0.03 0.00 0.00 46.19 46.73 2cr3 s LEU 92 CO 0.08 -0.30 1.11 -0.81 0.23 0.00 0.00 176.35 176.67 2cr3 n PRO 93 N 1.30 0.49 -0.27 1.29 -0.04 -1.26 -4.81 135.00 131.69 2cr3 n PRO 93 Ca -0.22 0.00 -0.30 0.00 -0.04 0.00 0.00 63.50 62.94 2cr3 n PRO 93 Cb 0.56 -1.37 0.29 0.00 -0.04 0.00 0.00 33.50 32.94 2cr3 n PRO 93 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cr3 n SER 94 N -0.87 -3.78 -2.81 3.54 2.88 -1.26 -5.05 113.62 106.28 2cr3 n SER 94 Ca 0.09 -0.75 -0.02 0.00 -1.33 0.00 0.00 58.87 56.86 2cr3 n SER 94 Cb 0.04 -1.04 0.01 0.00 -0.75 0.00 0.00 64.21 62.47 2cr3 n SER 94 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2cr3 s GLY 95 N -2.93 -1.50 1.20 0.46 0.00 -1.26 -5.17 107.32 98.12 2cr3 s GLY 95 Ca 0.67 0.23 -0.19 0.00 0.00 0.00 0.00 44.72 45.43 2cr3 s GLY 95 CO 0.58 3.95 1.11 2.56 0.00 0.00 0.00 173.10 181.29 2cr3 s PRO 96 N 1.23 -1.19 0.02 2.90 0.04 -1.26 -5.06 135.00 131.68 2cr3 s PRO 96 Ca 0.23 -0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.22 2cr3 s PRO 96 Cb 0.04 -1.60 0.00 0.00 0.04 0.00 0.00 34.50 32.98 2cr3 s PRO 96 CO -0.08 -3.69 0.00 0.43 0.04 0.00 0.00 177.00 173.69 2cr3 n SER 97 N -4.75 0.21 -0.33 6.66 7.64 -1.26 -4.82 113.62 116.97 2cr3 n SER 97 Ca 0.13 0.03 0.03 0.00 1.01 0.00 0.00 58.87 60.07 2cr3 n SER 97 Cb 0.59 -0.06 0.09 0.00 -1.01 0.00 0.00 64.21 63.83 2cr3 n SER 97 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2cr3 n SER 98 N -2.70 -0.42 0.00 6.43 2.88 -1.26 -5.38 113.62 113.18 2cr3 n SER 98 Ca 0.00 1.55 0.00 0.00 -1.33 0.00 0.00 58.87 59.09 2cr3 n SER 98 Cb 0.00 -0.43 0.00 0.00 -0.75 0.00 0.00 64.21 63.03 2cr3 n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42