#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 -3.00 -0.11 1.61 2.88 -1.26 -4.94 113.62 108.80 2cr3 n SER 2 Ca 0.00 -0.59 -0.17 0.00 -1.33 0.00 0.00 58.87 56.77 2cr3 n SER 2 Cb 0.00 -5.03 -0.10 0.00 -0.75 0.00 0.00 64.21 58.33 2cr3 n SER 2 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 2cr3 n SER 3 N -3.06 2.16 -4.69 -3.46 7.64 -1.26 -5.04 113.62 105.91 2cr3 n SER 3 Ca -0.22 -0.06 -0.30 0.00 1.01 0.00 0.00 58.87 59.31 2cr3 n SER 3 Cb 0.64 -0.41 -0.09 0.00 -1.01 0.00 0.00 64.21 63.34 2cr3 n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2cr3 s GLY 4 N -6.08 2.69 0.02 0.23 0.00 -1.26 -5.06 107.32 97.86 2cr3 s GLY 4 Ca -0.31 -1.53 -0.30 0.00 0.00 0.00 0.00 44.72 42.58 2cr3 s GLY 4 CO 0.51 -2.12 0.77 1.44 0.00 0.00 0.00 173.10 173.70 2cr3 n SER 5 N -1.12 -0.13 -4.72 1.64 7.64 -1.26 -4.94 113.62 110.74 2cr3 n SER 5 Ca -0.10 0.89 -0.24 0.00 1.01 0.00 0.00 58.87 60.43 2cr3 n SER 5 Cb 0.67 -0.71 -0.06 0.00 -1.01 0.00 0.00 64.21 63.09 2cr3 n SER 5 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2cr3 s SER 6 N -0.10 5.00 0.00 6.43 0.15 -1.26 -5.10 113.70 118.83 2cr3 s SER 6 Ca 0.67 -0.39 0.02 0.00 0.70 0.00 0.00 55.95 56.96 2cr3 s SER 6 Cb -0.94 -1.13 -0.03 0.00 -1.71 0.00 0.00 66.02 62.20 2cr3 s SER 6 CO 0.44 0.03 -0.04 -0.83 1.20 0.00 0.00 173.24 174.05 2cr3 s GLY 7 N -3.37 1.81 0.07 9.45 0.00 -1.26 -5.12 107.32 108.90 2cr3 s GLY 7 Ca 0.30 -0.99 -0.01 0.00 0.00 0.00 0.00 44.72 44.02 2cr3 s GLY 7 CO 0.21 -0.86 -0.01 -1.34 0.00 0.00 0.00 173.10 171.10 2cr3 s VAL 8 N -1.04 0.21 -0.23 1.40 -7.23 -1.26 -5.15 120.40 107.11 2cr3 s VAL 8 Ca 0.18 -1.84 -0.02 0.00 -1.81 0.00 0.00 61.98 58.50 2cr3 s VAL 8 Cb -0.11 -1.64 0.01 0.00 0.56 0.00 0.00 36.38 35.20 2cr3 s VAL 8 CO 0.09 -0.88 -0.08 -1.83 -0.31 0.00 0.00 175.10 172.09 2cr3 s GLU 9 N -3.94 3.03 -0.63 4.82 -1.05 -1.26 -5.07 118.70 114.59 2cr3 s GLU 9 Ca 0.11 -0.84 -0.07 0.00 -0.15 0.00 0.00 54.97 54.02 2cr3 s GLU 9 Cb 0.08 -2.92 0.16 0.00 -0.44 0.00 0.00 34.13 31.01 2cr3 s GLU 9 CO -0.07 -0.30 0.49 0.08 0.95 0.00 0.00 175.26 176.40 2cr3 s VAL 10 N 1.37 4.23 -0.03 1.83 1.01 -1.26 -3.19 120.40 124.35 2cr3 s VAL 10 Ca 0.03 -2.58 -0.29 0.00 0.00 0.00 0.00 61.98 59.13 2cr3 s VAL 10 Cb -0.15 -3.73 -0.08 0.00 0.00 0.00 0.00 36.38 32.42 2cr3 s VAL 10 CO -0.06 -0.89 2.01 -0.70 0.00 0.00 0.00 175.10 175.47 2cr3 s GLU 11 N 0.31 3.89 0.27 2.72 2.12 -0.90 -4.61 118.70 122.50 2cr3 s GLU 11 Ca 0.15 2.44 -0.18 0.00 0.36 0.00 0.00 54.97 57.73 2cr3 s GLU 11 Cb -0.19 -4.21 -0.09 0.00 0.26 0.00 0.00 34.13 29.91 2cr3 s GLU 11 CO -0.04 -1.24 0.75 0.45 -0.54 0.00 0.00 175.26 174.63 2cr3 s SER 12 N 5.35 6.96 0.05 -1.70 0.15 -1.26 0.11 113.70 123.36 2cr3 s SER 12 Ca 0.91 1.40 -0.05 0.00 0.70 0.00 0.00 55.95 58.91 2cr3 s SER 12 Cb -0.40 -2.42 -0.02 0.00 -1.71 0.00 0.00 66.02 61.48 2cr3 s SER 12 CO 0.39 -0.07 0.08 -0.36 1.20 0.00 0.00 173.24 174.48 2cr3 s PHE 13 N -1.72 0.27 -0.12 3.44 0.40 0.35 -4.86 117.98 115.74 2cr3 s PHE 13 Ca 0.48 -0.65 -0.05 0.00 -0.60 0.00 0.00 56.93 56.11 2cr3 s PHE 13 Cb -0.14 -0.19 0.05 0.00 0.51 0.00 0.00 43.02 43.25 2cr3 s PHE 13 CO 0.19 -0.40 0.26 -1.17 0.70 0.00 0.00 175.22 174.81 2cr3 s LEU 14 N -2.42 0.24 0.00 -0.37 1.98 -1.26 -2.95 118.68 113.90 2cr3 s LEU 14 Ca -0.01 0.57 -0.01 0.00 -2.89 0.00 0.00 54.13 51.79 2cr3 s LEU 14 Cb 0.02 0.78 0.00 0.00 0.66 0.00 0.00 46.19 47.66 2cr3 s LEU 14 CO -0.07 -0.18 0.25 1.33 -1.89 0.00 0.00 176.35 175.79 2cr3 n VAL 15 N 4.44 0.00 -4.39 1.68 0.24 0.44 -4.96 118.33 115.77 2cr3 n VAL 15 Ca -0.22 -0.94 -0.19 0.00 -2.04 0.00 0.00 64.34 60.95 2cr3 n VAL 15 Cb 0.53 0.58 -0.10 0.00 -1.47 0.00 0.00 33.84 33.37 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 -3.89 1.78 -0.86 6.34 -3.43 -1.25 0.19 115.29 114.18 2cr3 s HIS 16 Ca 0.15 -1.03 -0.25 0.00 -0.80 0.00 0.00 55.06 53.13 2cr3 s HIS 16 Cb -0.00 -1.11 -0.04 0.00 -1.43 0.00 0.00 32.58 29.99 2cr3 s HIS 16 CO 0.11 -0.12 1.94 -1.25 -2.00 0.00 0.00 174.74 173.42 2cr3 s PRO 17 N -3.94 2.56 0.00 -0.38 0.04 -1.26 -2.28 135.00 129.74 2cr3 s PRO 17 Ca 0.36 -0.15 0.00 0.00 0.04 0.00 0.00 61.00 61.26 2cr3 s PRO 17 Cb 0.08 -4.96 0.00 0.00 0.04 0.00 0.00 34.50 29.66 2cr3 s PRO 17 CO 0.14 -3.29 0.00 0.41 0.04 0.00 0.00 177.00 174.31 2cr3 n GLY 18 N 6.68 0.66 2.43 0.56 0.00 -0.27 -4.92 105.19 110.33 2cr3 n GLY 18 Ca 0.37 0.00 -0.18 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 0.23 -4.28 1.61 9.92 -0.97 -3.92 116.55 119.14 2cr3 n ASP 19 Ca 0.00 -1.39 -0.38 0.00 -0.53 0.00 0.00 54.79 52.49 2cr3 n ASP 19 Cb 0.00 -0.59 -0.12 0.00 -0.64 0.00 0.00 41.12 39.77 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 4.47 -0.54 0.64 2.96 -1.26 -0.84 118.68 124.10 2cr3 s LEU 20 Ca 0.46 -1.18 -0.27 0.00 -0.22 0.00 0.00 54.13 52.93 2cr3 s LEU 20 Cb -0.01 -1.90 0.03 0.00 0.50 0.00 0.00 46.19 44.81 2cr3 s LEU 20 CO 0.32 -0.36 1.08 -0.22 -1.32 0.00 0.00 176.35 175.85 2cr3 s LEU 21 N 1.42 3.74 -0.08 -0.68 2.96 -0.43 -4.89 118.68 120.72 2cr3 s LEU 21 Ca -0.01 0.05 0.02 0.00 -0.22 0.00 0.00 54.13 53.97 2cr3 s LEU 21 Cb -0.20 -3.14 -0.02 0.00 0.50 0.00 0.00 46.19 43.32 2cr3 s LEU 21 CO 0.03 -1.31 -0.13 -1.10 -1.32 0.00 0.00 176.35 172.52 2cr3 s GLN 22 N 4.43 2.87 0.30 1.98 -0.21 -1.26 -0.65 119.66 127.12 2cr3 s GLN 22 Ca 0.40 -0.68 0.03 0.00 0.02 0.00 0.00 55.36 55.12 2cr3 s GLN 22 Cb -0.09 -2.50 -0.06 0.00 1.00 0.00 0.00 33.01 31.37 2cr3 s GLN 22 CO 0.25 0.47 0.08 -0.51 -2.12 0.00 0.00 175.29 173.46 2cr3 s LEU 23 N -0.32 1.91 -0.07 2.90 1.43 0.11 -4.96 118.68 119.68 2cr3 s LEU 23 Ca 0.03 -1.40 -0.12 0.00 -1.03 0.00 0.00 54.13 51.61 2cr3 s LEU 23 Cb -0.13 -0.17 0.03 0.00 0.03 0.00 0.00 46.19 45.95 2cr3 s LEU 23 CO 0.03 -0.69 0.29 -0.60 0.23 0.00 0.00 176.35 175.61 2cr3 s ARG 24 N -3.94 0.47 -0.11 1.70 3.52 -1.26 -2.65 118.95 116.68 2cr3 s ARG 24 Ca 0.36 0.15 0.02 0.00 -0.13 0.00 0.00 55.73 56.13 2cr3 s ARG 24 Cb 0.08 0.22 -0.01 0.00 -1.56 0.00 0.00 34.95 33.68 2cr3 s ARG 24 CO 0.15 -0.10 -0.17 0.00 -0.81 0.00 0.00 175.30 174.37 2cr3 s ARG 26 N 0.17 3.41 0.44 0.00 0.52 -1.26 -4.93 118.95 117.31 2cr3 s ARG 26 Ca -0.10 1.18 0.04 0.00 -0.52 0.00 0.00 55.73 56.34 2cr3 s ARG 26 Cb -0.16 -4.13 0.01 0.00 0.52 0.00 0.00 34.95 31.19 2cr3 s ARG 26 CO 0.06 -1.77 0.62 -0.51 0.02 0.00 0.00 175.30 173.73 2cr3 s LEU 27 N 6.34 3.61 0.29 2.53 1.43 -1.26 -4.96 118.68 126.67 2cr3 s LEU 27 Ca 0.71 -0.14 0.05 0.00 -1.03 0.00 0.00 54.13 53.73 2cr3 s LEU 27 Cb -0.18 -2.82 -0.06 0.00 0.03 0.00 0.00 46.19 43.16 2cr3 s LEU 27 CO 0.33 -0.79 -0.01 -0.13 0.23 0.00 0.00 176.35 175.98 2cr3 s ARG 28 N -4.46 1.57 0.16 1.70 0.52 -1.26 -5.01 118.95 112.16 2cr3 s ARG 28 Ca 0.52 -1.82 0.20 0.00 -0.52 0.00 0.00 55.73 54.11 2cr3 s ARG 28 Cb -0.10 -1.00 0.84 0.00 0.52 0.00 0.00 34.95 35.20 2cr3 s ARG 28 CO 0.35 -0.06 1.61 -0.40 0.02 0.00 0.00 175.30 176.82 2cr3 n ASP 29 N -0.61 0.41 -0.07 0.23 5.75 -1.26 -2.62 116.55 118.38 2cr3 n ASP 29 Ca -0.04 0.60 -0.06 0.00 -0.01 0.00 0.00 54.79 55.28 2cr3 n ASP 29 Cb 0.65 -0.69 -0.13 0.00 -1.03 0.00 0.00 41.12 39.92 2cr3 n ASP 29 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 2cr3 n ASP 30 N -1.95 0.98 -3.13 -1.12 8.00 -1.26 -5.02 116.55 113.05 2cr3 n ASP 30 Ca 0.03 0.00 -0.33 0.00 0.71 0.00 0.00 54.79 55.20 2cr3 n ASP 30 Cb 0.20 1.00 -0.02 0.00 -0.02 0.00 0.00 41.12 42.29 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 -2.55 1.13 -0.02 2.53 0.31 -1.08 -4.49 118.33 114.16 2cr3 n VAL 31 Ca -0.24 -0.36 -0.02 0.00 -0.01 0.00 0.00 64.34 63.71 2cr3 n VAL 31 Cb 0.97 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.88 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 0.79 1.76 -4.04 5.55 6.02 -0.13 -4.93 117.38 122.40 2cr3 n GLN 32 Ca 0.11 0.01 -0.14 0.00 -0.01 0.00 0.00 57.00 56.98 2cr3 n GLN 32 Cb 0.21 -1.08 -0.03 0.00 1.02 0.00 0.00 30.24 30.37 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 -3.87 0.76 0.01 1.08 0.15 -1.20 -4.99 113.70 105.63 2cr3 s SER 33 Ca -0.03 -1.42 0.00 0.00 0.70 0.00 0.00 55.95 55.20 2cr3 s SER 33 Cb 0.01 0.69 -0.01 0.00 -1.71 0.00 0.00 66.02 65.01 2cr3 s SER 33 CO 0.10 -1.36 -0.02 -0.63 1.20 0.00 0.00 173.24 172.54 2cr3 s ILE 34 N -2.96 0.09 -0.27 6.45 1.01 -1.26 -2.36 121.20 121.90 2cr3 s ILE 34 Ca 0.28 -0.26 0.01 0.00 0.00 0.00 0.00 60.65 60.68 2cr3 s ILE 34 Cb -0.01 -0.12 0.08 0.00 0.01 0.00 0.00 42.46 42.41 2cr3 s ILE 34 CO 0.19 -0.11 -0.00 0.21 0.00 0.00 0.00 174.94 175.23 2cr3 s ASN 35 N -0.38 4.09 0.03 3.58 2.47 0.36 -4.93 114.94 120.16 2cr3 s ASN 35 Ca -0.04 -1.48 -0.29 0.00 0.42 0.00 0.00 52.86 51.48 2cr3 s ASN 35 Cb -0.03 -1.23 -0.04 0.00 -1.45 0.00 0.00 41.25 38.51 2cr3 s ASN 35 CO -0.00 -0.30 0.92 0.26 -3.72 0.00 0.00 177.10 174.26 2cr3 s TRP 36 N 1.32 3.70 0.23 0.43 0.52 -1.26 -0.11 118.94 123.78 2cr3 s TRP 36 Ca 0.01 1.66 0.05 0.00 0.02 0.00 0.00 56.10 57.83 2cr3 s TRP 36 Cb -0.19 -3.04 -0.05 0.00 -1.15 0.00 0.00 33.47 29.04 2cr3 s TRP 36 CO -0.10 0.09 -0.04 -0.51 0.02 0.00 0.00 176.95 176.41 2cr3 s LEU 37 N 0.59 2.34 -0.22 2.99 1.43 0.11 -0.62 118.68 125.30 2cr3 s LEU 37 Ca 0.48 -1.17 -0.05 0.00 -1.03 0.00 0.00 54.13 52.35 2cr3 s LEU 37 Cb -0.21 -0.40 0.11 0.00 0.03 0.00 0.00 46.19 45.72 2cr3 s LEU 37 CO 0.27 -0.42 0.43 -0.60 0.23 0.00 0.00 176.35 176.25 2cr3 s ARG 38 N -3.80 0.36 -1.93 1.70 3.52 0.19 -1.08 118.95 117.91 2cr3 s ARG 38 Ca 0.27 0.90 0.00 0.00 -0.13 0.00 0.00 55.73 56.76 2cr3 s ARG 38 Cb 0.04 0.12 0.00 0.00 -1.56 0.00 0.00 34.95 33.55 2cr3 s ARG 38 CO 0.08 -0.39 0.00 -0.25 -0.81 0.00 0.00 175.30 173.93 2cr3 n ASP 39 N 5.39 -5.66 -0.74 -2.12 8.00 -0.15 -2.69 116.55 118.57 2cr3 n ASP 39 Ca -0.07 0.20 0.00 0.00 0.71 0.00 0.00 54.79 55.64 2cr3 n ASP 39 Cb 0.50 -4.80 0.00 0.00 -0.02 0.00 0.00 41.12 36.80 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 -0.78 0.51 3.55 0.44 0.00 -1.26 -5.02 105.19 102.62 2cr3 n GLY 40 Ca -0.23 -0.39 -0.10 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.59 0.00 0.17 1.61 0.11 -1.10 -5.13 120.40 113.47 2cr3 s VAL 41 Ca 0.00 0.00 -0.32 0.00 -2.93 0.00 0.00 61.98 58.73 2cr3 s VAL 41 Cb 0.00 -1.00 -0.12 0.00 -1.53 0.00 0.00 36.38 33.73 2cr3 s VAL 41 CO 0.00 0.00 1.72 1.67 -3.33 0.00 0.00 175.10 175.16 2cr3 n GLN 42 N 0.40 2.64 -2.43 1.54 -0.06 -1.26 0.54 117.38 118.75 2cr3 n GLN 42 Ca -0.10 0.96 -0.32 0.00 -2.00 0.00 0.00 57.00 55.54 2cr3 n GLN 42 Cb 0.59 -2.80 -0.04 0.00 -4.06 0.00 0.00 30.24 23.94 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 1.53 3.66 0.07 1.69 2.96 0.21 -4.74 118.68 124.05 2cr3 s LEU 43 Ca 0.78 1.59 0.05 0.00 -0.22 0.00 0.00 54.13 56.33 2cr3 s LEU 43 Cb -0.54 -4.51 -0.03 0.00 0.50 0.00 0.00 46.19 41.61 2cr3 s LEU 43 CO 0.35 -0.58 -0.13 0.00 -1.32 0.00 0.00 176.35 174.67 2cr3 s ALA 44 N -2.56 1.10 0.23 5.97 0.00 -1.26 -4.93 121.76 120.30 2cr3 s ALA 44 Ca 0.59 -1.01 0.05 0.00 0.00 0.00 0.00 51.96 51.60 2cr3 s ALA 44 Cb -0.10 -0.06 -0.03 0.00 0.00 0.00 0.00 23.12 22.93 2cr3 s ALA 44 CO 0.29 0.11 0.33 -1.21 0.00 0.00 0.00 175.76 175.28 2cr3 s GLU 45 N -1.91 3.36 0.38 0.00 2.02 -1.26 -4.88 118.70 116.41 2cr3 s GLU 45 Ca -0.02 -0.79 -0.13 0.00 0.02 0.00 0.00 54.97 54.06 2cr3 s GLU 45 Cb -0.09 -2.85 0.05 0.00 0.10 0.00 0.00 34.13 31.34 2cr3 s GLU 45 CO 0.02 0.44 0.73 0.45 0.02 0.00 0.00 175.26 176.91 2cr3 s SER 46 N -3.88 0.20 0.40 -0.19 0.15 -0.24 -4.91 113.70 105.22 2cr3 s SER 46 Ca 0.34 -1.23 0.30 0.00 0.70 0.00 0.00 55.95 56.07 2cr3 s SER 46 Cb -0.09 0.82 1.36 0.00 -1.71 0.00 0.00 66.02 66.39 2cr3 s SER 46 CO 0.28 -1.62 1.40 0.59 1.20 0.00 0.00 173.24 175.09 2cr3 n ASN 47 N -1.43 0.17 -0.08 5.45 4.13 -1.26 -1.79 115.26 120.45 2cr3 n ASN 47 Ca -0.07 1.22 -0.08 0.00 1.68 0.00 0.00 54.58 57.33 2cr3 n ASN 47 Cb 0.60 -0.60 -0.03 0.00 -1.54 0.00 0.00 39.78 38.22 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 -4.44 0.51 -1.95 3.52 1.74 -1.26 -4.83 116.66 109.95 2cr3 n ARG 48 Ca 0.36 0.32 -0.41 0.00 -0.77 0.00 0.00 57.85 57.36 2cr3 n ARG 48 Cb 1.44 -1.52 -0.01 0.00 -1.02 0.00 0.00 32.46 31.35 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 -2.69 2.37 -0.19 0.55 2.01 -0.74 -1.85 115.64 115.10 2cr3 s THR 49 Ca -0.25 0.37 -0.04 0.00 0.31 0.00 0.00 61.69 62.08 2cr3 s THR 49 Cb 0.04 -3.23 0.09 0.00 0.01 0.00 0.00 72.50 69.40 2cr3 s THR 49 CO 0.37 0.08 0.20 -0.60 -0.69 0.00 0.00 174.62 173.97 2cr3 s ARG 50 N -2.05 0.16 -0.48 4.92 6.06 0.65 -1.08 118.95 127.13 2cr3 s ARG 50 Ca 0.53 0.17 -0.14 0.00 -2.50 0.00 0.00 55.73 53.79 2cr3 s ARG 50 Cb -0.43 -1.28 0.09 0.00 0.06 0.00 0.00 34.95 33.40 2cr3 s ARG 50 CO 0.57 -0.64 0.39 0.42 -2.50 0.00 0.00 175.30 173.54 2cr3 s ILE 51 N 2.29 4.96 -1.45 4.11 1.01 -1.26 0.34 121.20 131.19 2cr3 s ILE 51 Ca 0.06 -1.29 0.07 0.00 0.00 0.00 0.00 60.65 59.49 2cr3 s ILE 51 Cb -0.16 -4.05 0.27 0.00 0.01 0.00 0.00 42.46 38.53 2cr3 s ILE 51 CO -0.11 -0.65 1.10 0.35 0.00 0.00 0.00 174.94 175.63 2cr3 n THR 52 N 5.14 0.65 0.00 2.92 -2.24 -0.36 -4.92 114.28 115.48 2cr3 n THR 52 Ca -0.12 -0.44 0.00 0.00 -2.27 0.00 0.00 64.05 61.22 2cr3 n THR 52 Cb 0.42 -0.07 0.00 0.00 -2.10 0.00 0.00 70.33 68.58 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 0.64 2.66 0.00 3.38 0.00 -1.26 -4.54 105.19 106.06 2cr3 n GLY 53 Ca 0.10 -0.72 0.00 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 2.44 -3.85 1.61 0.28 -1.26 -4.74 120.64 115.11 2cr3 n GLU 54 Ca 0.00 -0.28 -0.26 0.00 -0.16 0.00 0.00 57.16 56.46 2cr3 n GLU 54 Cb 0.00 -0.77 -0.17 0.00 1.43 0.00 0.00 31.44 31.93 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 -0.43 1.18 -0.04 3.44 2.02 -1.26 0.10 118.70 123.71 2cr3 s GLU 55 Ca 0.00 -0.21 -0.04 0.00 0.02 0.00 0.00 54.97 54.74 2cr3 s GLU 55 Cb 0.00 -1.53 -0.04 0.00 0.10 0.00 0.00 34.13 32.66 2cr3 s GLU 55 CO 0.00 -0.34 0.18 0.08 0.02 0.00 0.00 175.26 175.21 2cr3 s VAL 56 N 1.78 5.44 -0.10 2.63 1.01 -1.09 -1.22 120.40 128.85 2cr3 s VAL 56 Ca 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 61.98 61.96 2cr3 s VAL 56 Cb -0.13 -3.51 0.05 0.00 0.00 0.00 0.00 36.38 32.79 2cr3 s VAL 56 CO -0.07 0.40 0.14 -0.70 0.00 0.00 0.00 175.10 174.88 2cr3 s GLU 57 N -1.69 0.04 -0.26 2.72 2.12 0.15 -0.71 118.70 121.07 2cr3 s GLU 57 Ca 0.24 0.40 0.03 0.00 0.36 0.00 0.00 54.97 56.00 2cr3 s GLU 57 Cb -0.13 -0.64 0.06 0.00 0.26 0.00 0.00 34.13 33.69 2cr3 s GLU 57 CO 0.15 -0.40 -0.10 0.08 -0.54 0.00 0.00 175.26 174.44 2cr3 s VAL 58 N 2.26 2.24 0.27 3.70 1.01 0.18 0.24 120.40 130.29 2cr3 s VAL 58 Ca 0.04 -1.61 -0.30 0.00 0.00 0.00 0.00 61.98 60.11 2cr3 s VAL 58 Cb -0.13 -2.32 -0.09 0.00 0.00 0.00 0.00 36.38 33.84 2cr3 s VAL 58 CO -0.07 -0.03 1.06 -1.10 0.00 0.00 0.00 175.10 174.96 2cr3 s GLN 59 N 1.11 4.69 -1.34 2.72 -0.21 -0.77 -1.31 119.66 124.55 2cr3 s GLN 59 Ca -0.09 1.73 -0.07 0.00 0.02 0.00 0.00 55.36 56.96 2cr3 s GLN 59 Cb -0.20 -3.21 0.02 0.00 1.00 0.00 0.00 33.01 30.62 2cr3 s GLN 59 CO -0.05 0.28 1.05 -3.47 -2.12 0.00 0.00 175.29 170.98 2cr3 n ASP 60 N 1.31 -4.41 -4.01 5.90 -0.08 -0.45 -4.69 116.55 110.11 2cr3 n ASP 60 Ca -0.01 -0.63 -0.37 0.00 -1.51 0.00 0.00 54.79 52.27 2cr3 n ASP 60 Cb 0.45 -4.76 0.04 0.00 2.34 0.00 0.00 41.12 39.20 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 -3.02 -5.19 -3.95 1.67 3.41 -0.02 -3.97 113.62 102.54 2cr3 n SER 61 Ca -0.10 0.13 -0.08 0.00 -0.26 0.00 0.00 58.87 58.56 2cr3 n SER 61 Cb 0.60 -0.70 -0.08 0.00 -0.26 0.00 0.00 64.21 63.76 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 0.15 -2.00 -3.33 -7.23 -1.26 -1.11 120.40 103.61 2cr3 s VAL 62 Ca 0.39 -1.43 0.11 0.00 -1.81 0.00 0.00 61.98 59.25 2cr3 s VAL 62 Cb -0.11 -1.49 0.33 0.00 0.56 0.00 0.00 36.38 35.67 2cr3 s VAL 62 CO 0.78 -0.70 1.12 -0.81 -0.31 0.00 0.00 175.10 175.17 2cr3 n PRO 63 N -0.03 0.49 -0.01 4.82 -0.04 -1.24 -1.96 135.00 137.03 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 -1.36 -0.13 0.00 -0.04 0.00 0.00 33.50 32.58 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 -0.86 2.94 0.55 0.55 0.00 -1.26 -4.32 120.51 118.11 2cr3 n ALA 64 Ca 0.09 -0.44 0.12 0.00 0.00 0.00 0.00 53.44 53.20 2cr3 n ALA 64 Cb 0.04 -0.62 0.12 0.00 0.00 0.00 0.00 19.45 18.99 2cr3 n ALA 64 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2cr3 n ASP 65 N -2.01 0.68 -3.99 0.00 9.92 -0.83 -4.94 116.55 115.38 2cr3 n ASP 65 Ca -0.02 0.04 -0.28 0.00 -0.53 0.00 0.00 54.79 54.00 2cr3 n ASP 65 Cb 0.44 0.35 0.18 0.00 -0.64 0.00 0.00 41.12 41.45 2cr3 n ASP 65 CO 0.00 0.00 0.00 -1.20 0.13 0.00 0.00 177.20 176.13 2cr3 n SER 66 N -2.09 -2.70 0.00 -2.24 7.64 -1.22 -4.96 113.62 108.05 2cr3 n SER 66 Ca 0.03 -0.27 0.00 0.00 1.01 0.00 0.00 58.87 59.64 2cr3 n SER 66 Cb 0.44 -0.90 0.00 0.00 -1.01 0.00 0.00 64.21 62.74 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 2.15 0.72 3.19 0.23 0.00 -1.18 -4.99 105.19 105.30 2cr3 n GLY 67 Ca 0.03 -1.81 -0.40 0.00 0.00 0.00 0.00 46.02 43.83 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 5.67 0.26 0.99 2.96 -1.26 -1.62 118.68 125.69 2cr3 s LEU 68 Ca 0.00 -2.10 -0.29 0.00 -0.22 0.00 0.00 54.13 51.51 2cr3 s LEU 68 Cb 0.00 -1.99 -0.09 0.00 0.50 0.00 0.00 46.19 44.61 2cr3 s LEU 68 CO 0.00 -0.63 0.98 -0.31 -1.32 0.00 0.00 176.35 175.07 2cr3 s TYR 69 N 1.07 3.85 -0.05 5.38 1.51 -0.48 -0.98 117.35 127.65 2cr3 s TYR 69 Ca 0.08 1.85 -0.02 0.00 -1.01 0.00 0.00 57.07 57.98 2cr3 s TYR 69 Cb -0.24 -3.04 0.03 0.00 -0.11 0.00 0.00 41.96 38.60 2cr3 s TYR 69 CO -0.02 0.19 0.05 0.00 -1.11 0.00 0.00 175.55 174.66 2cr3 s ALA 70 N -1.24 0.34 -0.24 3.71 0.00 -0.24 0.56 121.76 124.65 2cr3 s ALA 70 Ca 0.43 0.11 -0.10 0.00 0.00 0.00 0.00 51.96 52.40 2cr3 s ALA 70 Cb -0.26 -0.65 -0.05 0.00 0.00 0.00 0.00 23.12 22.16 2cr3 s ALA 70 CO 0.33 -0.48 0.16 0.00 0.00 0.00 0.00 175.76 175.77 2cr3 s VAL 72 N 1.03 2.85 -0.18 0.00 1.01 0.84 -1.29 120.40 124.66 2cr3 s VAL 72 Ca 0.07 -0.78 -0.08 0.00 0.00 0.00 0.00 61.98 61.20 2cr3 s VAL 72 Cb -0.13 -2.32 -0.04 0.00 0.00 0.00 0.00 36.38 33.89 2cr3 s VAL 72 CO 0.04 0.39 0.08 0.42 0.00 0.00 0.00 175.10 176.03 2cr3 s THR 73 N 1.38 4.97 -0.38 3.92 -4.23 -1.12 0.14 115.64 120.32 2cr3 s THR 73 Ca 0.04 0.03 -0.20 0.00 -1.18 0.00 0.00 61.69 60.38 2cr3 s THR 73 Cb -0.15 -3.24 0.01 0.00 1.34 0.00 0.00 72.50 70.46 2cr3 s THR 73 CO -0.06 0.46 0.60 -0.44 -0.54 0.00 0.00 174.62 174.63 2cr3 s SER 74 N 0.31 6.35 0.18 3.99 0.01 -1.00 -3.03 113.70 120.52 2cr3 s SER 74 Ca 0.05 -0.08 0.10 0.00 1.31 0.00 0.00 55.95 57.32 2cr3 s SER 74 Cb -0.12 -2.30 -0.04 0.00 0.21 0.00 0.00 66.02 63.76 2cr3 s SER 74 CO -0.00 -0.62 -0.21 -0.94 0.41 0.00 0.00 173.24 171.88 2cr3 s SER 75 N 1.85 3.01 0.00 2.44 1.04 -0.67 -0.95 113.70 120.41 2cr3 s SER 75 Ca 0.22 -0.86 0.11 0.00 0.48 0.00 0.00 55.95 55.90 2cr3 s SER 75 Cb -0.15 -0.20 0.67 0.00 0.10 0.00 0.00 66.02 66.44 2cr3 s SER 75 CO 0.16 0.03 1.10 -0.81 0.98 0.00 0.00 173.24 174.70 2cr3 n PRO 76 N 0.28 0.49 0.00 4.02 -0.04 -1.26 -1.83 135.00 136.65 2cr3 n PRO 76 Ca -0.13 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.34 2cr3 n PRO 76 Cb 0.57 -1.36 -0.00 0.00 -0.04 0.00 0.00 33.50 32.66 2cr3 n PRO 76 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2cr3 n SER 77 N -0.86 0.27 0.00 3.54 7.64 -1.26 -5.11 113.62 117.84 2cr3 n SER 77 Ca 0.08 -0.64 0.00 0.00 1.01 0.00 0.00 58.87 59.33 2cr3 n SER 77 Cb 0.04 0.79 0.00 0.00 -1.01 0.00 0.00 64.21 64.03 2cr3 n SER 77 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr3 n GLY 78 N 0.82 -0.34 3.37 0.23 0.00 -0.76 -5.11 105.19 103.40 2cr3 n GLY 78 Ca 0.00 -0.74 -0.02 0.00 0.00 0.00 0.00 46.02 45.26 2cr3 n GLY 78 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cr3 s SER 79 N -4.00 -0.85 0.58 1.61 1.04 -1.26 -1.68 113.70 109.14 2cr3 s SER 79 Ca 0.00 1.15 -0.02 0.00 0.48 0.00 0.00 55.95 57.56 2cr3 s SER 79 Cb 0.00 1.93 0.03 0.00 0.10 0.00 0.00 66.02 68.08 2cr3 s SER 79 CO 0.00 -0.24 0.83 -0.62 0.98 0.00 0.00 173.24 174.19 2cr3 s ASP 80 N 2.79 5.30 -0.18 7.02 2.15 -1.17 -4.93 116.67 127.65 2cr3 s ASP 80 Ca 0.03 0.26 -0.07 0.00 0.43 0.00 0.00 52.55 53.20 2cr3 s ASP 80 Cb -0.13 -1.16 0.08 0.00 -0.30 0.00 0.00 42.92 41.41 2cr3 s ASP 80 CO -0.18 -1.17 0.38 -0.89 -0.17 0.00 0.00 175.17 173.15 2cr3 s THR 81 N -2.88 -0.47 -0.20 1.71 2.01 -1.26 -2.79 115.64 111.77 2cr3 s THR 81 Ca 0.56 0.17 -0.01 0.00 0.31 0.00 0.00 61.69 62.72 2cr3 s THR 81 Cb -0.10 -0.61 0.01 0.00 0.01 0.00 0.00 72.50 71.81 2cr3 s THR 81 CO 0.41 0.07 -0.13 -0.89 -0.69 0.00 0.00 174.62 173.39 2cr3 s THR 82 N 2.30 2.63 0.38 -0.82 2.01 -0.41 -4.83 115.64 116.91 2cr3 s THR 82 Ca -0.03 -0.74 -0.02 0.00 0.31 0.00 0.00 61.69 61.21 2cr3 s THR 82 Cb -0.11 -2.15 -0.04 0.00 0.01 0.00 0.00 72.50 70.21 2cr3 s THR 82 CO -0.12 0.49 0.62 -0.31 -0.69 0.00 0.00 174.62 174.61 2cr3 s TYR 83 N 1.37 3.52 -0.26 4.92 1.51 -1.19 -0.68 117.35 126.53 2cr3 s TYR 83 Ca 0.05 0.52 -0.01 0.00 -1.01 0.00 0.00 57.07 56.62 2cr3 s TYR 83 Cb -0.14 -2.04 0.15 0.00 -0.11 0.00 0.00 41.96 39.83 2cr3 s TYR 83 CO -0.09 0.01 0.41 -0.06 -1.11 0.00 0.00 175.55 174.71 2cr3 s PHE 84 N -2.42 -0.97 -0.61 2.71 0.40 0.19 -2.12 117.98 115.16 2cr3 s PHE 84 Ca 0.43 0.81 -0.26 0.00 -0.60 0.00 0.00 56.93 57.30 2cr3 s PHE 84 Cb -0.10 0.04 0.04 0.00 0.51 0.00 0.00 43.02 43.51 2cr3 s PHE 84 CO 0.38 -0.81 1.13 0.45 0.70 0.00 0.00 175.22 177.07 2cr3 s SER 85 N 2.58 6.34 0.05 1.36 0.15 0.29 -1.38 113.70 123.09 2cr3 s SER 85 Ca 0.13 -0.21 -0.01 0.00 0.70 0.00 0.00 55.95 56.56 2cr3 s SER 85 Cb -0.15 -2.51 -0.04 0.00 -1.71 0.00 0.00 66.02 61.61 2cr3 s SER 85 CO -0.20 -1.49 0.21 -0.69 1.20 0.00 0.00 173.24 172.27 2cr3 s VAL 86 N 4.79 5.39 -0.26 4.45 1.01 -0.64 0.13 120.40 135.27 2cr3 s VAL 86 Ca 0.36 -0.34 -0.01 0.00 0.00 0.00 0.00 61.98 61.99 2cr3 s VAL 86 Cb -0.10 -3.62 0.13 0.00 0.00 0.00 0.00 36.38 32.80 2cr3 s VAL 86 CO 0.20 0.16 0.33 0.21 0.00 0.00 0.00 175.10 176.01 2cr3 s ASN 87 N -2.42 0.89 -0.28 3.32 2.47 -1.15 -3.13 114.94 114.64 2cr3 s ASN 87 Ca 0.34 -0.26 -0.11 0.00 0.42 0.00 0.00 52.86 53.25 2cr3 s ASN 87 Cb -0.13 0.81 -0.05 0.00 -1.45 0.00 0.00 41.25 40.43 2cr3 s ASN 87 CO 0.27 -0.34 0.21 -0.69 -3.72 0.00 0.00 177.10 172.82 2cr3 s VAL 88 N 2.45 5.30 -0.25 -5.21 1.01 -1.26 -0.42 120.40 122.02 2cr3 s VAL 88 Ca 0.10 0.22 -0.26 0.00 0.00 0.00 0.00 61.98 62.04 2cr3 s VAL 88 Cb -0.14 -3.55 0.08 0.00 0.00 0.00 0.00 36.38 32.77 2cr3 s VAL 88 CO -0.23 0.24 0.78 -0.55 0.00 0.00 0.00 175.10 175.35 2cr3 s SER 89 N 1.72 -0.67 0.26 3.32 0.15 0.13 -3.59 113.70 115.03 2cr3 s SER 89 Ca 0.08 1.24 0.18 0.00 0.70 0.00 0.00 55.95 58.15 2cr3 s SER 89 Cb -0.16 1.23 0.98 0.00 -1.71 0.00 0.00 66.02 66.36 2cr3 s SER 89 CO 0.11 -0.27 1.56 -0.67 1.20 0.00 0.00 173.24 175.17 2cr3 n ASP 90 N 2.36 0.48 -4.63 5.45 2.03 -1.26 -3.80 116.55 117.17 2cr3 n ASP 90 Ca -0.14 0.71 -0.43 0.00 0.52 0.00 0.00 54.79 55.45 2cr3 n ASP 90 Cb 0.55 -0.78 -0.02 0.00 -0.72 0.00 0.00 41.12 40.16 2cr3 n ASP 90 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2cr3 s ALA 91 N -3.44 3.42 0.04 -1.67 0.00 -1.26 -4.99 121.76 113.85 2cr3 s ALA 91 Ca -0.01 -0.14 0.01 0.00 0.00 0.00 0.00 51.96 51.82 2cr3 s ALA 91 Cb 0.06 -3.72 -0.02 0.00 0.00 0.00 0.00 23.12 19.43 2cr3 s ALA 91 CO 0.18 -1.66 -0.06 -0.51 0.00 0.00 0.00 175.76 173.71 2cr3 s LEU 92 N 3.84 2.25 0.00 0.00 1.43 -1.26 -4.97 118.68 119.97 2cr3 s LEU 92 Ca 0.46 -0.54 0.15 0.00 -1.03 0.00 0.00 54.13 53.17 2cr3 s LEU 92 Cb -0.11 -0.07 0.79 0.00 0.03 0.00 0.00 46.19 46.83 2cr3 s LEU 92 CO 0.19 -0.24 1.39 -0.81 0.23 0.00 0.00 176.35 177.11 2cr3 n PRO 93 N 1.49 0.28 -0.36 1.29 -0.04 -1.26 -3.89 135.00 132.51 2cr3 n PRO 93 Ca -0.23 0.11 -0.00 0.00 -0.04 0.00 0.00 63.50 63.34 2cr3 n PRO 93 Cb 0.55 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.56 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 -1.22 -0.59 0.00 3.54 7.64 -1.26 -4.93 113.62 116.81 2cr3 n SER 94 Ca 0.08 1.66 0.00 0.00 1.01 0.00 0.00 58.87 61.62 2cr3 n SER 94 Cb 0.10 -0.39 0.00 0.00 -1.01 0.00 0.00 64.21 62.91 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 -1.47 -0.93 3.71 0.23 0.00 -1.25 -5.05 105.19 100.43 2cr3 n GLY 95 Ca 0.10 -2.22 -0.30 0.00 0.00 0.00 0.00 46.02 43.61 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 -0.39 1.15 -0.12 1.61 0.04 -1.26 -5.08 135.00 130.95 2cr3 s PRO 96 Ca 0.00 0.78 -0.06 0.00 0.04 0.00 0.00 61.00 61.76 2cr3 s PRO 96 Cb 0.00 -1.80 0.05 0.00 0.04 0.00 0.00 34.50 32.79 2cr3 s PRO 96 CO 0.00 -2.30 0.28 -1.12 0.04 0.00 0.00 177.00 173.90 2cr3 s SER 97 N -3.43 -0.18 -0.24 6.66 0.01 -1.26 -5.13 113.70 110.13 2cr3 s SER 97 Ca 0.64 0.61 0.01 0.00 1.31 0.00 0.00 55.95 58.52 2cr3 s SER 97 Cb -0.18 0.55 0.06 0.00 0.21 0.00 0.00 66.02 66.66 2cr3 s SER 97 CO 0.57 -0.19 -0.08 -0.44 0.41 0.00 0.00 173.24 173.52 2cr3 s SER 98 N 1.55 3.99 0.00 2.44 0.01 -1.26 -5.35 113.70 115.08 2cr3 s SER 98 Ca -0.07 -1.21 0.00 0.00 1.31 0.00 0.00 55.95 55.97 2cr3 s SER 98 Cb -0.10 -1.30 0.00 0.00 0.21 0.00 0.00 66.02 64.83 2cr3 s SER 98 CO -0.09 -0.21 0.24 0.61 0.41 0.00 0.00 173.24 174.19